Daily Papers

Scientific Machine Learning (SciML) has advanced recently across many different areas in computational science and engineering. The objective is to integrate data and physics seamlessly without the need of employing elaborate and computationally taxing data assimilation schemes. However, preprocessing, problem formulation, code generation, postprocessing and analysis are still time consuming and may prevent SciML from wide applicability in industrial applications and in digital twin frameworks. Here, we integrate the various stages of SciML under the umbrella of ChatGPT, to formulate MyCrunchGPT, which plays the role of a conductor orchestrating the entire workflow of SciML based on simple prompts by the user. Specifically, we present two examples that demonstrate the potential use of MyCrunchGPT in optimizing airfoils in aerodynamics, and in obtaining flow fields in various geometries in interactive mode, with emphasis on the validation stage. To demonstrate the flow of the MyCrunchGPT, and create an infrastructure that can facilitate a broader vision, we built a webapp based guided user interface, that includes options for a comprehensive summary report. The overall objective is to extend MyCrunchGPT to handle diverse problems in computational mechanics, design, optimization and controls, and general scientific computing tasks involved in SciML, hence using it as a research assistant tool but also as an educational tool. While here the examples focus in fluid mechanics, future versions will target solid mechanics and materials science, geophysics, systems biology and bioinformatics.

Solving partial differential equations (PDEs) with machine learning has recently attracted great attention, as PDEs are fundamental tools for modeling real-world systems that range from fundamental physical science to advanced engineering disciplines. Most real-world physical systems across various disciplines are actually involved in multiple coupled physical fields rather than a single field. However, previous machine learning studies mainly focused on solving single-field problems, but overlooked the importance and characteristics of multiphysics problems in real world. Multiphysics PDEs typically entail multiple strongly coupled variables, thereby introducing additional complexity and challenges, such as inter-field coupling. Both benchmarking and solving multiphysics problems with machine learning remain largely unexamined. To identify and address the emerging challenges in multiphysics problems, we mainly made three contributions in this work. First, we collect the first general multiphysics dataset, the Multiphysics Bench, that focuses on multiphysics PDE solving with machine learning. Multiphysics Bench is also the most comprehensive PDE dataset to date, featuring the broadest range of coupling types, the greatest diversity of PDE formulations, and the largest dataset scale. Second, we conduct the first systematic investigation on multiple representative learning-based PDE solvers, such as PINNs, FNO, DeepONet, and DiffusionPDE solvers, on multiphysics problems. Unfortunately, naively applying these existing solvers usually show very poor performance for solving multiphysics. Third, through extensive experiments and discussions, we report multiple insights and a bag of useful tricks for solving multiphysics with machine learning, motivating future directions in the study and simulation of complex, coupled physical systems.

Scientific Machine Learning (SciML) is concerned with the development of learned emulators of physical systems governed by partial differential equations (PDE). In application domains such as weather forecasting, molecular dynamics, and inverse design, ML-based surrogate models are increasingly used to augment or replace inefficient and often non-differentiable numerical simulation algorithms. While a number of ML-based methods for approximating the solutions of PDEs have been proposed in recent years, they typically do not adapt to the parameters of the PDEs, making it difficult to generalize to PDE parameters not seen during training. We propose a Channel Attention mechanism guided by PDE Parameter Embeddings (CAPE) component for neural surrogate models and a simple yet effective curriculum learning strategy. The CAPE module can be combined with neural PDE solvers allowing them to adapt to unseen PDE parameters. The curriculum learning strategy provides a seamless transition between teacher-forcing and fully auto-regressive training. We compare CAPE in conjunction with the curriculum learning strategy using a popular PDE benchmark and obtain consistent and significant improvements over the baseline models. The experiments also show several advantages of CAPE, such as its increased ability to generalize to unseen PDE parameters without large increases inference time and parameter count.

Recent work in scientific machine learning (SciML) has focused on incorporating partial differential equation (PDE) information into the learning process. Much of this work has focused on relatively ``easy'' PDE operators (e.g., elliptic and parabolic), with less emphasis on relatively ``hard'' PDE operators (e.g., hyperbolic). Within numerical PDEs, the latter problem class requires control of a type of volume element or conservation constraint, which is known to be challenging. Delivering on the promise of SciML requires seamlessly incorporating both types of problems into the learning process. To address this issue, we propose ProbConserv, a framework for incorporating conservation constraints into a generic SciML architecture. To do so, ProbConserv combines the integral form of a conservation law with a Bayesian update. We provide a detailed analysis of ProbConserv on learning with the Generalized Porous Medium Equation (GPME), a widely-applicable parameterized family of PDEs that illustrates the qualitative properties of both easier and harder PDEs. ProbConserv is effective for easy GPME variants, performing well with state-of-the-art competitors; and for harder GPME variants it outperforms other approaches that do not guarantee volume conservation. ProbConserv seamlessly enforces physical conservation constraints, maintains probabilistic uncertainty quantification (UQ), and deals well with shocks and heteroscedasticities. In each case, it achieves superior predictive performance on downstream tasks.

Fourier Neural Operators (FNOs) have proven to be an efficient and effective method for resolution-independent operator learning in a broad variety of application areas across scientific machine learning. A key reason for their success is their ability to accurately model long-range dependencies in spatio-temporal data by learning global convolutions in a computationally efficient manner. To this end, FNOs rely on the discrete Fourier transform (DFT), however, DFTs cause visual and spectral artifacts as well as pronounced dissipation when learning operators in spherical coordinates since they incorrectly assume a flat geometry. To overcome this limitation, we generalize FNOs on the sphere, introducing Spherical FNOs (SFNOs) for learning operators on spherical geometries. We apply SFNOs to forecasting atmospheric dynamics, and demonstrate stable auto\-regressive rollouts for a year of simulated time (1,460 steps), while retaining physically plausible dynamics. The SFNO has important implications for machine learning-based simulation of climate dynamics that could eventually help accelerate our response to climate change.

Scientific machine learning and the advent of the Physics-Informed Neural Network (PINN) show considerable potential in their capacity to identify solutions to complex differential equations. Over the past two years, much work has gone into the development of PINNs capable of solving the gravity field modeling problem -- i.e.\ learning a differentiable form of the gravitational potential from position and acceleration estimates. While the past PINN gravity models (PINN-GMs) have demonstrated advantages in model compactness, robustness to noise, and sample efficiency; there remain key modeling challenges which this paper aims to address. Specifically, this paper introduces the third generation of the Physics-Informed Neural Network Gravity Model (PINN-GM-III) which solves the problems of extrapolation error, bias towards low-altitude samples, numerical instability at high-altitudes, and compliant boundary conditions through numerous modifications to the model's design. The PINN-GM-III is tested by modeling a known heterogeneous density asteroid, and its performance is evaluated using seven core metrics which showcases its strengths against its predecessors and other analytic and numerical gravity models.

Machine Learning, particularly Generative Adversarial Networks (GANs), has revolutionised Super Resolution (SR). However, generated images often lack physical meaningfulness, which is essential for scientific applications. Our approach, PC-SRGAN, enhances image resolution while ensuring physical consistency for interpretable simulations. PC-SRGAN significantly improves both the Peak Signal-to-Noise Ratio and the Structural Similarity Index Measure compared to conventional methods, even with limited training data (e.g., only 13% of training data required for SRGAN). Beyond SR, PC-SRGAN augments physically meaningful machine learning, incorporating numerically justified time integrators and advanced quality metrics. These advancements promise reliable and causal machine-learning models in scientific domains. A significant advantage of PC-SRGAN over conventional SR techniques is its physical consistency, which makes it a viable surrogate model for time-dependent problems. PC-SRGAN advances scientific machine learning, offering improved accuracy and efficiency for image processing, enhanced process understanding, and broader applications to scientific research. We publicly release the complete source code at https://github.com/hasan-rakibul/PC-SRGAN.

In this study, we apply two pillars of Scientific Machine Learning: Neural Ordinary Differential Equations (Neural ODEs) and Universal Differential Equations (UDEs) to the Chandrasekhar White Dwarf Equation (CWDE). The CWDE is fundamental for understanding the life cycle of a star, and describes the relationship between the density of the white dwarf and its distance from the center. Despite the rise in Scientific Machine Learning frameworks, very less attention has been paid to the systematic applications of the above SciML pillars on astronomy based ODEs. Through robust modeling in the Julia programming language, we show that both Neural ODEs and UDEs can be used effectively for both prediction as well as forecasting of the CWDE. More importantly, we introduce the forecasting breakdown point - the time at which forecasting fails for both Neural ODEs and UDEs. Through a robust hyperparameter optimization testing, we provide insights on the neural network architecture, activation functions and optimizers which provide the best results. This study provides opens a door to investigate the applicability of Scientific Machine Learning frameworks in forecasting tasks for a wide range of scientific domains.

We present ConDiff, a novel dataset for scientific machine learning. ConDiff focuses on the parametric diffusion equation with space dependent coefficients, a fundamental problem in many applications of partial differential equations (PDEs). The main novelty of the proposed dataset is that we consider discontinuous coefficients with high contrast. These coefficient functions are sampled from a selected set of distributions. This class of problems is not only of great academic interest, but is also the basis for describing various environmental and industrial problems. In this way, ConDiff shortens the gap with real-world problems while remaining fully synthetic and easy to use. ConDiff consists of a diverse set of diffusion equations with coefficients covering a wide range of contrast levels and heterogeneity with a measurable complexity metric for clearer comparison between different coefficient functions. We baseline ConDiff on standard deep learning models in the field of scientific machine learning. By providing a large number of problem instances, each with its own coefficient function and right-hand side, we hope to encourage the development of novel physics-based deep learning approaches, such as neural operators, ultimately driving progress towards more accurate and efficient solutions of complex PDE problems.

Generative models such as denoising diffusion models are quickly advancing their ability to approximate highly complex data distributions. They are also increasingly leveraged in scientific machine learning, where samples from the implied data distribution are expected to adhere to specific governing equations. We present a framework that unifies generative modeling and partial differential equation fulfillment by introducing a first-principle-based loss term that enforces generated samples to fulfill the underlying physical constraints. Our approach reduces the residual error by up to two orders of magnitude compared to previous work in a fluid flow case study and outperforms task-specific frameworks in relevant metrics for structural topology optimization. We also present numerical evidence that our extended training objective acts as a natural regularization mechanism against overfitting. Our framework is simple to implement and versatile in its applicability for imposing equality and inequality constraints as well as auxiliary optimization objectives.

We propose Scalable Mechanistic Neural Network (S-MNN), an enhanced neural network framework designed for scientific machine learning applications involving long temporal sequences. By reformulating the original Mechanistic Neural Network (MNN) (Pervez et al., 2024), we reduce the computational time and space complexities from cubic and quadratic with respect to the sequence length, respectively, to linear. This significant improvement enables efficient modeling of long-term dynamics without sacrificing accuracy or interpretability. Extensive experiments demonstrate that S-MNN matches the original MNN in precision while substantially reducing computational resources. Consequently, S-MNN can drop-in replace the original MNN in applications, providing a practical and efficient tool for integrating mechanistic bottlenecks into neural network models of complex dynamical systems.

We introduce MORPH, a shape-agnostic, autoregressive foundation model for partial differential equations (PDEs). MORPH is built on a convolutional vision transformer backbone that seamlessly handles heterogeneous spatiotemporal datasets of varying data dimensionality (1D--3D) at different resolutions, multiple fields with mixed scalar and vector components. The architecture combines (i) component-wise convolution, which jointly processes scalar and vector channels to capture local interactions, (ii) inter-field cross-attention, which models and selectively propagates information between different physical fields, (iii) axial attentions, which factorizes full spatiotemporal self-attention along individual spatial and temporal axes to reduce computational burden while retaining expressivity. We pretrain multiple model variants on a diverse collection of heterogeneous PDE datasets and evaluate transfer to a range of downstream prediction tasks. Using both full-model fine-tuning and parameter-efficient low-rank adapters (LoRA), MORPH outperforms models trained from scratch in both zero-shot and full-shot generalization. Across extensive evaluations, MORPH matches or surpasses strong baselines and recent state-of-the-art models. Collectively, these capabilities present a flexible and powerful backbone for learning from heterogeneous and multimodal nature of scientific observations, charting a path toward scalable and data-efficient scientific machine learning.

Diagnosing deep neural networks (DNNs) through the eigenspectrum of weight matrices has been an active area of research in recent years. At a high level, eigenspectrum analysis of DNNs involves measuring the heavytailness of the empirical spectral densities (ESD) of weight matrices. It provides insight into how well a model is trained and can guide decisions on assigning better layer-wise training hyperparameters. In this paper, we address a challenge associated with such eigenspectrum methods: the impact of the aspect ratio of weight matrices on estimated heavytailness metrics. We demonstrate that matrices of varying sizes (and aspect ratios) introduce a non-negligible bias in estimating heavytailness metrics, leading to inaccurate model diagnosis and layer-wise hyperparameter assignment. To overcome this challenge, we propose FARMS (Fixed-Aspect-Ratio Matrix Subsampling), a method that normalizes the weight matrices by subsampling submatrices with a fixed aspect ratio. Instead of measuring the heavytailness of the original ESD, we measure the average ESD of these subsampled submatrices. We show that measuring the heavytailness of these submatrices with the fixed aspect ratio can effectively mitigate the aspect ratio bias. We validate our approach across various optimization techniques and application domains that involve eigenspectrum analysis of weights, including image classification in computer vision (CV) models, scientific machine learning (SciML) model training, and large language model (LLM) pruning. Our results show that despite its simplicity, FARMS uniformly improves the accuracy of eigenspectrum analysis while enabling more effective layer-wise hyperparameter assignment in these application domains. In one of the LLM pruning experiments, FARMS reduces the perplexity of the LLaMA-7B model by 17.3% when compared with the state-of-the-art method.

Recent advances in foundation models have emphasized the need to align pre-trained models with specialized domains using small, curated datasets. Studies on these foundation models underscore the importance of low-data training and fine-tuning. This topic, well-known in natural language processing (NLP), has also gained increasing attention in the emerging field of scientific machine learning (SciML). To address the limitations of low-data training and fine-tuning, we draw inspiration from Heavy-Tailed Self-Regularization (HT-SR) theory, analyzing the shape of empirical spectral densities (ESDs) and revealing an imbalance in training quality across different model layers. To mitigate this issue, we adapt a recently proposed layer-wise learning rate scheduler, TempBalance, which effectively balances training quality across layers and enhances low-data training and fine-tuning for both NLP and SciML tasks. Notably, TempBalance demonstrates increasing performance gains as the amount of available tuning data decreases. Comparative analyses further highlight the effectiveness of TempBalance and its adaptability as an "add-on" method for improving model performance.

Deep neural networks are known to exhibit a spectral learning bias, wherein low-frequency components are learned early in training, while high-frequency modes emerge more gradually in later epochs. However, when the target signal lacks low-frequency components and is dominated by broadband high frequencies, training suffers from a 'spectral bottleneck', and the model fails to reconstruct the entire signal, including the frequency components that lie within the network's representational capacity. We examine such a scenario in the context of implicit neural representations (INRs) with sinusoidal representation networks (SIRENs), focusing on the challenge of fitting high-frequency-dominant signals that are susceptible to spectral bottleneck. To effectively fit any target signal irrespective of it's frequency content, we propose a generalized target-aware 'weight perturbation scheme' (WINNER - weight initialization with noise for neural representations) for network initialization. The scheme perturbs uniformly initialized weights with Gaussian noise, where the noise scales are adaptively determined by the spectral centroid of the target signal. We show that the noise scales can provide control over the spectra of network activations and the eigenbasis of the empirical neural tangent kernel. This method not only addresses the spectral bottleneck but also yields faster convergence and with improved representation accuracy, outperforming state-of-the-art approaches in audio fitting and achieving notable gains in image fitting and denoising tasks. Beyond signal reconstruction, our approach opens new directions for adaptive weight initialization strategies in computer vision and scientific machine learning.

The correctness of computations remains a significant challenge in computer science, with traditional approaches relying on automated testing or formal verification. Self-testing/correcting programs introduce an alternative paradigm, allowing a program to verify and correct its own outputs via randomized reductions, a concept that previously required manual derivation. In this paper, we present Bitween, a method and tool for automated learning of randomized (self)-reductions and program properties in numerical programs. Bitween combines symbolic analysis and machine learning, with a surprising finding: polynomial-time linear regression, a basic optimization method, is not only sufficient but also highly effective for deriving complex randomized self-reductions and program invariants, often outperforming sophisticated mixed-integer linear programming solvers. We establish a theoretical framework for learning these reductions and introduce RSR-Bench, a benchmark suite for evaluating Bitween's capabilities on scientific and machine learning functions. Our empirical results show that Bitween surpasses state-of-the-art tools in scalability, stability, and sample efficiency when evaluated on nonlinear invariant benchmarks like NLA-DigBench. Bitween is open-source as a Python package and accessible via a web interface that supports C language programs.

Learning the underlying dynamics of single cells from snapshot data has gained increasing attention in scientific and machine learning research. The destructive measurement technique and cell proliferation/death result in unpaired and unbalanced data between snapshots, making the learning of the underlying dynamics challenging. In this paper, we propose joint Velocity-Growth Flow Matching (VGFM), a novel paradigm that jointly learns state transition and mass growth of single-cell populations via flow matching. VGFM builds an ideal single-cell dynamics containing velocity of state and growth of mass, driven by a presented two-period dynamic understanding of the static semi-relaxed optimal transport, a mathematical tool that seeks the coupling between unpaired and unbalanced data. To enable practical usage, we approximate the ideal dynamics using neural networks, forming our joint velocity and growth matching framework. A distribution fitting loss is also employed in VGFM to further improve the fitting performance for snapshot data. Extensive experimental results on both synthetic and real datasets demonstrate that VGFM can capture the underlying biological dynamics accounting for mass and state variations over time, outperforming existing approaches for single-cell dynamics modeling.

Despite the rapid growth of machine learning research, corresponding code implementations are often unavailable, making it slow and labor-intensive for researchers to reproduce results and build upon prior work. In the meantime, recent Large Language Models (LLMs) excel at understanding scientific documents and generating high-quality code. Inspired by this, we introduce PaperCoder, a multi-agent LLM framework that transforms machine learning papers into functional code repositories. PaperCoder operates in three stages: planning, where it constructs a high-level roadmap, designs the system architecture with diagrams, identifies file dependencies, and generates configuration files; analysis, which focuses on interpreting implementation-specific details; and generation, where modular, dependency-aware code is produced. Moreover, each phase is instantiated through a set of specialized agents designed to collaborate effectively across the pipeline. We then evaluate PaperCoder on generating code implementations from machine learning papers based on both model-based and human evaluations, specifically from the original paper authors, with author-released repositories as ground truth if available. Our results demonstrate the effectiveness of PaperCoder in creating high-quality, faithful implementations. Furthermore, it consistently shows strengths in the recently released PaperBench benchmark, surpassing strong baselines by substantial margins.

Measuring diversity accurately is important for many scientific fields, including machine learning (ML), ecology, and chemistry. The Vendi Score was introduced as a generic similarity-based diversity metric that extends the Hill number of order q=1 by leveraging ideas from quantum statistical mechanics. Contrary to many diversity metrics in ecology, the Vendi Score accounts for similarity and does not require knowledge of the prevalence of the categories in the collection to be evaluated for diversity. However, the Vendi Score treats each item in a given collection with a level of sensitivity proportional to the item's prevalence. This is undesirable in settings where there is a significant imbalance in item prevalence. In this paper, we extend the other Hill numbers using similarity to provide flexibility in allocating sensitivity to rare or common items. This leads to a family of diversity metrics -- Vendi scores with different levels of sensitivity -- that can be used in a variety of applications. We study the properties of the scores in a synthetic controlled setting where the ground truth diversity is known. We then test their utility in improving molecular simulations via Vendi Sampling. Finally, we use the Vendi scores to better understand the behavior of image generative models in terms of memorization, duplication, diversity, and sample quality.

Within the past few decades we have witnessed digital revolution, which moved scholarly communication to electronic media and also resulted in a substantial increase in its volume. Nowadays keeping track with the latest scientific achievements poses a major challenge for the researchers. Scientific information overload is a severe problem that slows down scholarly communication and knowledge propagation across the academia. Modern research infrastructures facilitate studying scientific literature by providing intelligent search tools, proposing similar and related documents, visualizing citation and author networks, assessing the quality and impact of the articles, and so on. In order to provide such high quality services the system requires the access not only to the text content of stored documents, but also to their machine-readable metadata. Since in practice good quality metadata is not always available, there is a strong demand for a reliable automatic method of extracting machine-readable metadata directly from source documents. This research addresses these problems by proposing an automatic, accurate and flexible algorithm for extracting wide range of metadata directly from scientific articles in born-digital form. Extracted information includes basic document metadata, structured full text and bibliography section. Designed as a universal solution, proposed algorithm is able to handle a vast variety of publication layouts with high precision and thus is well-suited for analyzing heterogeneous document collections. This was achieved by employing supervised and unsupervised machine-learning algorithms trained on large, diverse datasets. The evaluation we conducted showed good performance of proposed metadata extraction algorithm. The comparison with other similar solutions also proved our algorithm performs better than competition for most metadata types.

One of the grand challenges of artificial general intelligence is developing agents capable of conducting scientific research and discovering new knowledge. While frontier models have already been used as aids to human scientists, e.g. for brainstorming ideas, writing code, or prediction tasks, they still conduct only a small part of the scientific process. This paper presents the first comprehensive framework for fully automatic scientific discovery, enabling frontier large language models to perform research independently and communicate their findings. We introduce The AI Scientist, which generates novel research ideas, writes code, executes experiments, visualizes results, describes its findings by writing a full scientific paper, and then runs a simulated review process for evaluation. In principle, this process can be repeated to iteratively develop ideas in an open-ended fashion, acting like the human scientific community. We demonstrate its versatility by applying it to three distinct subfields of machine learning: diffusion modeling, transformer-based language modeling, and learning dynamics. Each idea is implemented and developed into a full paper at a cost of less than $15 per paper. To evaluate the generated papers, we design and validate an automated reviewer, which we show achieves near-human performance in evaluating paper scores. The AI Scientist can produce papers that exceed the acceptance threshold at a top machine learning conference as judged by our automated reviewer. This approach signifies the beginning of a new era in scientific discovery in machine learning: bringing the transformative benefits of AI agents to the entire research process of AI itself, and taking us closer to a world where endless affordable creativity and innovation can be unleashed on the world's most challenging problems. Our code is open-sourced at https://github.com/SakanaAI/AI-Scientist

Scientific applications of machine learning often rely on small, specialized models tuned to particular domains. Such models often achieve excellent performance, but lack flexibility. Foundation models offer versatility, but typically underperform specialized approaches, especially on non-traditional modalities and long-tail domains. We propose MARVIS (Modality Adaptive Reasoning over VISualizations), a training-free method that enables even small vision-language models to predict any data modality with high accuracy. MARVIS transforms latent embedding spaces into visual representations and then leverages the spatial and fine-grained reasoning skills of VLMs to successfully interpret and utilize them. MARVIS achieves competitive performance on vision, audio, biological, and tabular domains using a single 3B parameter model, achieving results that beat Gemini by 16\% on average and approach specialized methods, without exposing personally identifiable information (P.I.I.) or requiring any domain-specific training. We open source our code and datasets at https://github.com/penfever/marvis

In this paper, we address a key scientific problem in machine learning: Given a training set for an image classification task, can we train a generative model on this dataset to enhance the classification performance? (i.e., closed-set generative data augmentation). We start by exploring the distinctions and similarities between real images and closed-set synthetic images generated by advanced generative models. Through extensive experiments, we offer systematic insights into the effective use of closed-set synthetic data for augmentation. Notably, we empirically determine the equivalent scale of synthetic images needed for augmentation. In addition, we also show quantitative equivalence between the real data augmentation and open-set generative augmentation (generative models trained using data beyond the given training set). While it aligns with the common intuition that real images are generally preferred, our empirical formulation also offers a guideline to quantify the increased scale of synthetic data augmentation required to achieve comparable image classification performance. Our results on natural and medical image datasets further illustrate how this effect varies with the baseline training set size and the amount of synthetic data incorporated.

Large language models (LLMs) have sparked growing interest in automatic machine learning research agents. Among them, agents capable of autonomously proposing ideas and conducting machine learning experiments are particularly promising, as they maximize research automation and accelerate scientific progress by iteratively refining ideas based on experimental results. However, comprehensively evaluating such agents remains challenging. Existing benchmarks tend to overemphasize engineering aspects while neglecting academic rigor, creating barriers that obscure a clear assessment of an agent's scientific capabilities in machine learning research. They also suffer from limited task diversity, an overemphasis on application-oriented tasks over fundamental research problems, and limited scalability to realistic research settings. To address these limitations, we introduce FML-bench, a benchmark designed to evaluate automatic machine learning research agents on 8 diverse and fundamental machine learning research problems. It reduces coding burden, emphasizes fundamental problems rather than specific use cases, offers high task diversity, and is extensible to real-world machine learning GitHub repositories. Furthermore, we present a unified evaluation framework with five complementary metrics, designed to comprehensively assess agent performance on our benchmark. We evaluate state-of-the-art automatic research agents on FML-bench, and find that agents employing broad research exploration strategies outperform those focusing on narrow but deep exploration. These findings suggest that emphasizing the breadth of exploration may lead to more effective research outcomes than focusing solely on incremental refinement. Our benchmark is available at https://github.com/qrzou/FML-bench.

We present the MULTIMODAL UNIVERSE, a large-scale multimodal dataset of scientific astronomical data, compiled specifically to facilitate machine learning research. Overall, the MULTIMODAL UNIVERSE contains hundreds of millions of astronomical observations, constituting 100\,TB of multi-channel and hyper-spectral images, spectra, multivariate time series, as well as a wide variety of associated scientific measurements and "metadata". In addition, we include a range of benchmark tasks representative of standard practices for machine learning methods in astrophysics. This massive dataset will enable the development of large multi-modal models specifically targeted towards scientific applications. All codes used to compile the MULTIMODAL UNIVERSE and a description of how to access the data is available at https://github.com/MultimodalUniverse/MultimodalUniverse

Advances in AI-assisted research have introduced powerful tools for literature retrieval, hypothesis generation, experimentation, and manuscript preparation. However, systems remain fragmented and lack human-centred workflows. To address these gaps, we introduce AIssistant, an agentic, open-source Human-AI collaborative framework designed to simplify the end-to-end creation of scientific workflows. Since our development is still in an early stage, we present here the first experiments with AIssistant for perspective and review research papers in machine learning. Our system integrates modular tools and agents for literature synthesis, section-wise experimentation, citation management, and automatic LaTeX paper text generation, while maintaining human oversight at every stage to ensure accuracy, coherence, and scholarly rigour. We conducted a comprehensive evaluation across three layers: (1) Independent Human Review, following NeurIPS double-blind standards; (2) Automated LLM Review, using GPT-5 as a scalable human review proxy; and (3) Program Chair Oversight, where the chair monitors the entire review process and makes final validation and acceptance decisions. The results demonstrate that AIssistant improves drafting efficiency and thematic consistency. Nonetheless, Human-AI collaboration remains essential for maintaining factual correctness, methodological soundness, and ethical compliance. Despite its effectiveness, we identify key limitations, including hallucinated citations, difficulty adapting to dynamic paper structures, and incomplete integration of multimodal content.

Advancements in machine learning and artificial intelligence are transforming materials discovery. Yet, the availability of structured experimental data remains a bottleneck. The vast corpus of scientific literature presents a valuable and rich resource of such data. However, manual dataset creation from these resources is challenging due to issues in maintaining quality and consistency, scalability limitations, and the risk of human error and bias. Therefore, in this work, we develop a chemist AI agent, powered by large language models (LLMs), to overcome these challenges by autonomously creating structured datasets from natural language text, ranging from sentences and paragraphs to extensive scientific research articles. Our chemist AI agent, Eunomia, can plan and execute actions by leveraging the existing knowledge from decades of scientific research articles, scientists, the Internet and other tools altogether. We benchmark the performance of our approach in three different information extraction tasks with various levels of complexity, including solid-state impurity doping, metal-organic framework (MOF) chemical formula, and property relations. Our results demonstrate that our zero-shot agent, with the appropriate tools, is capable of attaining performance that is either superior or comparable to the state-of-the-art fine-tuned materials information extraction methods. This approach simplifies compilation of machine learning-ready datasets for various materials discovery applications, and significantly ease the accessibility of advanced natural language processing tools for novice users in natural language. The methodology in this work is developed as an open-source software on https://github.com/AI4ChemS/Eunomia.

Amid mounting concern about the reliability and credibility of machine learning research, we present a principled framework for making robust and generalizable claims: the multiverse analysis. Our framework builds upon the multiverse analysis (Steegen et al., 2016) introduced in response to psychology's own reproducibility crisis. To efficiently explore high-dimensional and often continuous ML search spaces, we model the multiverse with a Gaussian Process surrogate and apply Bayesian experimental design. Our framework is designed to facilitate drawing robust scientific conclusions about model performance, and thus our approach focuses on exploration rather than conventional optimization. In the first of two case studies, we investigate disputed claims about the relative merit of adaptive optimizers. Second, we synthesize conflicting research on the effect of learning rate on the large batch training generalization gap. For the machine learning community, the multiverse analysis is a simple and effective technique for identifying robust claims, for increasing transparency, and a step toward improved reproducibility.

Machine learning techniques are becoming a fundamental tool for scientific and engineering progress. These techniques are applied in contexts as diverse as astronomy and spam filtering. However, correctly applying these techniques requires careful engineering. Much attention has been paid to the technical potential; relatively little attention has been paid to the software engineering process required to bring research-based machine learning techniques into practical utility. Technology companies have supported the engineering community through machine learning frameworks such as TensorFLow and PyTorch, but the details of how to engineer complex machine learning models in these frameworks have remained hidden. To promote best practices within the engineering community, academic institutions and Google have partnered to launch a Special Interest Group on Machine Learning Models (SIGMODELS) whose goal is to develop exemplary implementations of prominent machine learning models in community locations such as the TensorFlow Model Garden (TFMG). The purpose of this report is to define a process for reproducing a state-of-the-art machine learning model at a level of quality suitable for inclusion in the TFMG. We define the engineering process and elaborate on each step, from paper analysis to model release. We report on our experiences implementing the YOLO model family with a team of 26 student researchers, share the tools we developed, and describe the lessons we learned along the way.

Machine learning-based surrogate models have emerged as a powerful tool to accelerate simulation-driven scientific workflows. However, their widespread adoption is hindered by the lack of large-scale, diverse, and standardized datasets tailored to physics-based simulations. While existing initiatives provide valuable contributions, many are limited in scope-focusing on specific physics domains, relying on fragmented tooling, or adhering to overly simplistic datamodels that restrict generalization. To address these limitations, we introduce PLAID (Physics-Learning AI Datamodel), a flexible and extensible framework for representing and sharing datasets of physics simulations. PLAID defines a unified standard for describing simulation data and is accompanied by a library for creating, reading, and manipulating complex datasets across a wide range of physical use cases (gitlab.com/drti/plaid). We release six carefully crafted datasets under the PLAID standard, covering structural mechanics and computational fluid dynamics, and provide baseline benchmarks using representative learning methods. Benchmarking tools are made available on Hugging Face, enabling direct participation by the community and contribution to ongoing evaluation efforts (huggingface.co/PLAIDcompetitions).

State-of-the-art space science missions increasingly rely on automation due to spacecraft complexity and the costs of human oversight. The high volume of data, including scientific and telemetry data, makes manual inspection challenging. Machine learning offers significant potential to meet these demands. The Euclid space telescope, in its survey phase since February 2024, exemplifies this shift. Euclid's success depends on accurate monitoring and interpretation of housekeeping telemetry and science-derived data. Thousands of telemetry parameters, monitored as time series, may or may not impact the quality of scientific data. These parameters have complex interdependencies, often due to physical relationships (e.g., proximity of temperature sensors). Optimising science operations requires careful anomaly detection and identification of hidden parameter states. Moreover, understanding the interactions between known anomalies and physical quantities is crucial yet complex, as related parameters may display anomalies with varied timing and intensity. We address these challenges by analysing temperature anomalies in Euclid's telemetry from February to August 2024, focusing on eleven temperature parameters and 35 covariates. We use a predictive XGBoost model to forecast temperatures based on historical values, detecting anomalies as deviations from predictions. A second XGBoost model predicts anomalies from covariates, capturing their relationships to temperature anomalies. We identify the top three anomalies per parameter and analyse their interactions with covariates using SHAP (Shapley Additive Explanations), enabling rapid, automated analysis of complex parameter relationships. Our method demonstrates how machine learning can enhance telemetry monitoring, offering scalable solutions for other missions with similar data challenges.

1. The popularity of Machine learning (ML), Deep learning (DL), and Artificial intelligence (AI) has risen sharply in recent years. Despite this spike in popularity, the inner workings of ML and DL algorithms are often perceived as opaque, and their relationship to classical data analysis tools remains debated. 2. Although it is often assumed that ML and DL excel primarily at making predictions, ML and DL can also be used for analytical tasks traditionally addressed with statistical models. Moreover, most recent discussions and reviews on ML focus mainly on DL, missing out on synthesizing the wealth of ML algorithms with different advantages and general principles. 3. Here, we provide a comprehensive overview of the field of ML and DL, starting by summarizing its historical developments, existing algorithm families, differences to traditional statistical tools, and universal ML principles. We then discuss why and when ML and DL models excel at prediction tasks and where they could offer alternatives to traditional statistical methods for inference, highlighting current and emerging applications for ecological problems. Finally, we summarize emerging trends such as scientific and causal ML, explainable AI, and responsible AI that may significantly impact ecological data analysis in the future. 4. We conclude that ML and DL are powerful new tools for predictive modeling and data analysis. The superior performance of ML and DL algorithms compared to statistical models can be explained by their higher flexibility and automatic data-dependent complexity optimization. However, their use for causal inference is still disputed as the focus of ML and DL methods on predictions creates challenges for the interpretation of these models. Nevertheless, we expect ML and DL to become an indispensable tool in E&E, comparable to other traditional statistical tools.

Deep learning has become an area of interest in most scientific areas, including physical sciences. Modern networks apply real-valued transformations on the data. Particularly, convolutions in convolutional neural networks discard phase information entirely. Many deterministic signals, such as seismic data or electrical signals, contain significant information in the phase of the signal. We explore complex-valued deep convolutional networks to leverage non-linear feature maps. Seismic data commonly has a lowcut filter applied, to attenuate noise from ocean waves and similar long wavelength contributions. Discarding the phase information leads to low-frequency aliasing analogous to the Nyquist-Shannon theorem for high frequencies. In non-stationary data, the phase content can stabilize training and improve the generalizability of neural networks. While it has been shown that phase content can be restored in deep neural networks, we show how including phase information in feature maps improves both training and inference from deterministic physical data. Furthermore, we show that the reduction of parameters in a complex network outperforms larger real-valued networks.

Modern machine learning systems use models trained on ever-growing corpora. Typically, metadata such as ownership, access control, or licensing information is ignored during training. Instead, to mitigate privacy risks, we rely on generic techniques such as dataset sanitization and differentially private model training, with inherent privacy/utility trade-offs that hurt model performance. Moreover, these techniques have limitations in scenarios where sensitive information is shared across multiple participants and fine-grained access control is required. By ignoring metadata, we therefore miss an opportunity to better address security, privacy, and confidentiality challenges. In this paper, we take an information flow control perspective to describe machine learning systems, which allows us to leverage metadata such as access control policies and define clear-cut privacy and confidentiality guarantees with interpretable information flows. Under this perspective, we contrast two different approaches to achieve user-level non-interference: 1) fine-tuning per-user models, and 2) retrieval augmented models that access user-specific datasets at inference time. We compare these two approaches to a trivially non-interfering zero-shot baseline using a public model and to a baseline that fine-tunes this model on the whole corpus. We evaluate trained models on two datasets of scientific articles and demonstrate that retrieval augmented architectures deliver the best utility, scalability, and flexibility while satisfying strict non-interference guarantees.

We introduce DLSIA (Deep Learning for Scientific Image Analysis), a Python-based machine learning library that empowers scientists and researchers across diverse scientific domains with a range of customizable convolutional neural network (CNN) architectures for a wide variety of tasks in image analysis to be used in downstream data processing, or for experiment-in-the-loop computing scenarios. DLSIA features easy-to-use architectures such as autoencoders, tunable U-Nets, and parameter-lean mixed-scale dense networks (MSDNets). Additionally, we introduce sparse mixed-scale networks (SMSNets), generated using random graphs and sparse connections. As experimental data continues to grow in scale and complexity, DLSIA provides accessible CNN construction and abstracts CNN complexities, allowing scientists to tailor their machine learning approaches, accelerate discoveries, foster interdisciplinary collaboration, and advance research in scientific image analysis.

In this community review report, we discuss applications and techniques for fast machine learning (ML) in science -- the concept of integrating power ML methods into the real-time experimental data processing loop to accelerate scientific discovery. The material for the report builds on two workshops held by the Fast ML for Science community and covers three main areas: applications for fast ML across a number of scientific domains; techniques for training and implementing performant and resource-efficient ML algorithms; and computing architectures, platforms, and technologies for deploying these algorithms. We also present overlapping challenges across the multiple scientific domains where common solutions can be found. This community report is intended to give plenty of examples and inspiration for scientific discovery through integrated and accelerated ML solutions. This is followed by a high-level overview and organization of technical advances, including an abundance of pointers to source material, which can enable these breakthroughs.

The characterization and analysis of light curves are vital for understanding the physical and rotational properties of artificial space objects such as satellites, rocket stages, and space debris. This paper introduces the Light Curve Dataset Creator (LCDC), a Python-based toolkit designed to facilitate the preprocessing, analysis, and machine learning applications of light curve data. LCDC enables seamless integration with publicly available datasets, such as the newly introduced Mini Mega Tortora (MMT) database. Moreover, it offers data filtering, transformation, as well as feature extraction tooling. To demonstrate the toolkit's capabilities, we created the first standardized dataset for rocket body classification, RoBo6, which was used to train and evaluate several benchmark machine learning models, addressing the lack of reproducibility and comparability in recent studies. Furthermore, the toolkit enables advanced scientific analyses, such as surface characterization of the Atlas 2AS Centaur and the rotational dynamics of the Delta 4 rocket body, by streamlining data preprocessing, feature extraction, and visualization. These use cases highlight LCDC's potential to advance space debris characterization and promote sustainable space exploration. Additionally, they highlight the toolkit's ability to enable AI-focused research within the space debris community.

Skillful subseasonal forecasts are crucial for various sectors of society but pose a grand scientific challenge. Recently, machine learning based weather forecasting models outperform the most successful numerical weather predictions generated by the European Centre for Medium-Range Weather Forecasts (ECMWF), but have not yet surpassed conventional models at subseasonal timescales. This paper introduces FuXi Subseasonal-to-Seasonal (FuXi-S2S), a machine learning model that provides global daily mean forecasts up to 42 days, encompassing five upper-air atmospheric variables at 13 pressure levels and 11 surface variables. FuXi-S2S, trained on 72 years of daily statistics from ECMWF ERA5 reanalysis data, outperforms the ECMWF's state-of-the-art Subseasonal-to-Seasonal model in ensemble mean and ensemble forecasts for total precipitation and outgoing longwave radiation, notably enhancing global precipitation forecast. The improved performance of FuXi-S2S can be primarily attributed to its superior capability to capture forecast uncertainty and accurately predict the Madden-Julian Oscillation (MJO), extending the skillful MJO prediction from 30 days to 36 days. Moreover, FuXi-S2S not only captures realistic teleconnections associated with the MJO, but also emerges as a valuable tool for discovering precursor signals, offering researchers insights and potentially establishing a new paradigm in Earth system science research.

Iterative methods are ubiquitous in large-scale scientific computing applications, and a number of approaches based on meta-learning have been recently proposed to accelerate them. However, a systematic study of these approaches and how they differ from meta-learning is lacking. In this paper, we propose a framework to analyze such learning-based acceleration approaches, where one can immediately identify a departure from classical meta-learning. We show that this departure may lead to arbitrary deterioration of model performance. Based on our analysis, we introduce a novel training method for learning-based acceleration of iterative methods. Furthermore, we theoretically prove that the proposed method improves upon the existing methods, and demonstrate its significant advantage and versatility through various numerical applications.

Existing evaluation of large language model (LLM) agents on scientific discovery lacks objective baselines and metrics to assess the viability of their proposed methods. To address this issue, we introduce MLRC-Bench, a benchmark designed to quantify how effectively language agents can tackle challenging Machine Learning (ML) Research Competitions. Our benchmark highlights open research problems that demand novel methodologies, in contrast to recent benchmarks such as OpenAI's MLE-Bench (Chan et al., 2024) and METR's RE-Bench (Wijk et al., 2024), which focus on well-established research tasks that are largely solvable through sufficient engineering effort. Unlike prior work, e.g., AI Scientist (Lu et al., 2024b), which evaluates the end-to-end agentic pipeline by using LLM-as-a-judge, MLRC-Bench measures the key steps of proposing and implementing novel research methods and evaluates them with newly proposed rigorous protocol and objective metrics. Our curated suite of 7 competition tasks reveals significant challenges for LLM agents. Even the best-performing tested agent (gemini-exp-1206 under MLAB (Huang et al., 2024a)) closes only 9.3% of the gap between baseline and top human participant scores. Furthermore, our analysis reveals a misalignment between the LLM-judged innovation and their actual performance on cutting-edge ML research problems. MLRC-Bench is a dynamic benchmark, which is designed to continually grow with new ML competitions to encourage rigorous and objective evaluations of AI's research capabilities.

Drawing from discussions at the inaugural DMLR workshop at ICML 2023 and meetings prior, in this report we outline the relevance of community engagement and infrastructure development for the creation of next-generation public datasets that will advance machine learning science. We chart a path forward as a collective effort to sustain the creation and maintenance of these datasets and methods towards positive scientific, societal and business impact.

This handbook is a hands-on guide on how to approach text annotation tasks. It provides a gentle introduction to the topic, an overview of theoretical concepts as well as practical advice. The topics covered are mostly technical, but business, ethical and regulatory issues are also touched upon. The focus lies on readability and conciseness rather than completeness and scientific rigor. Experience with annotation and knowledge of machine learning are useful but not required. The document may serve as a primer or reference book for a wide range of professions such as team leaders, project managers, IT architects, software developers and machine learning engineers.

Recent advancements in AI agents have demonstrated their growing potential to drive and support scientific discovery. In this work, we introduce MLR-Bench, a comprehensive benchmark for evaluating AI agents on open-ended machine learning research. MLR-Bench includes three key components: (1) 201 research tasks sourced from NeurIPS, ICLR, and ICML workshops covering diverse ML topics; (2) MLR-Judge, an automated evaluation framework combining LLM-based reviewers with carefully designed review rubrics to assess research quality; and (3) MLR-Agent, a modular agent scaffold capable of completing research tasks through four stages: idea generation, proposal formulation, experimentation, and paper writing. Our framework supports both stepwise assessment across these distinct research stages, and end-to-end evaluation of the final research paper. We then use MLR-Bench to evaluate six frontier LLMs and an advanced coding agent, finding that while LLMs are effective at generating coherent ideas and well-structured papers, current coding agents frequently (e.g., in 80% of the cases) produce fabricated or invalidated experimental results--posing a major barrier to scientific reliability. We validate MLR-Judge through human evaluation, showing high agreement with expert reviewers, supporting its potential as a scalable tool for research evaluation. We open-source MLR-Bench to help the community benchmark, diagnose, and improve AI research agents toward trustworthy and transparent scientific discovery.

Many have observed that the development and deployment of generative machine learning (ML) and artificial intelligence (AI) models follow a distinctive pattern in which pre-trained models are adapted and fine-tuned for specific downstream tasks. However, there is limited empirical work that examines the structure of these interactions. This paper analyzes 1.86 million models on Hugging Face, a leading peer production platform for model development. Our study of model family trees -- networks that connect fine-tuned models to their base or parent -- reveals sprawling fine-tuning lineages that vary widely in size and structure. Using an evolutionary biology lens to study ML models, we use model metadata and model cards to measure the genetic similarity and mutation of traits over model families. We find that models tend to exhibit a family resemblance, meaning their genetic markers and traits exhibit more overlap when they belong to the same model family. However, these similarities depart in certain ways from standard models of asexual reproduction, because mutations are fast and directed, such that two `sibling' models tend to exhibit more similarity than parent/child pairs. Further analysis of the directional drifts of these mutations reveals qualitative insights about the open machine learning ecosystem: Licenses counter-intuitively drift from restrictive, commercial licenses towards permissive or copyleft licenses, often in violation of upstream license's terms; models evolve from multi-lingual compatibility towards english-only compatibility; and model cards reduce in length and standardize by turning, more often, to templates and automatically generated text. Overall, this work takes a step toward an empirically grounded understanding of model fine-tuning and suggests that ecological models and methods can yield novel scientific insights.

Over the past two decades machine learning has permeated almost every realm of technology. At the same time, many researchers have begun using category theory as a unifying language, facilitating communication between different scientific disciplines. It is therefore unsurprising that there is a burgeoning interest in applying category theory to machine learning. We aim to document the motivations, goals and common themes across these applications. We touch on gradient-based learning, probability, and equivariant learning.

Enabling effective and efficient machine learning (ML) over large-scale graph data (e.g., graphs with billions of edges) can have a great impact on both industrial and scientific applications. However, existing efforts to advance large-scale graph ML have been largely limited by the lack of a suitable public benchmark. Here we present OGB Large-Scale Challenge (OGB-LSC), a collection of three real-world datasets for facilitating the advancements in large-scale graph ML. The OGB-LSC datasets are orders of magnitude larger than existing ones, covering three core graph learning tasks -- link prediction, graph regression, and node classification. Furthermore, we provide dedicated baseline experiments, scaling up expressive graph ML models to the massive datasets. We show that expressive models significantly outperform simple scalable baselines, indicating an opportunity for dedicated efforts to further improve graph ML at scale. Moreover, OGB-LSC datasets were deployed at ACM KDD Cup 2021 and attracted more than 500 team registrations globally, during which significant performance improvements were made by a variety of innovative techniques. We summarize the common techniques used by the winning solutions and highlight the current best practices in large-scale graph ML. Finally, we describe how we have updated the datasets after the KDD Cup to further facilitate research advances. The OGB-LSC datasets, baseline code, and all the information about the KDD Cup are available at https://ogb.stanford.edu/docs/lsc/ .

Designing de novo proteins beyond those found in nature holds significant promise for advancements in both scientific and engineering applications. Current methodologies for protein design often rely on AI-based models, such as surrogate models that address end-to-end problems by linking protein structure to material properties or vice versa. However, these models frequently focus on specific material objectives or structural properties, limiting their flexibility when incorporating out-of-domain knowledge into the design process or comprehensive data analysis is required. In this study, we introduce ProtAgents, a platform for de novo protein design based on Large Language Models (LLMs), where multiple AI agents with distinct capabilities collaboratively address complex tasks within a dynamic environment. The versatility in agent development allows for expertise in diverse domains, including knowledge retrieval, protein structure analysis, physics-based simulations, and results analysis. The dynamic collaboration between agents, empowered by LLMs, provides a versatile approach to tackling protein design and analysis problems, as demonstrated through diverse examples in this study. The problems of interest encompass designing new proteins, analyzing protein structures and obtaining new first-principles data -- natural vibrational frequencies -- via physics simulations. The concerted effort of the system allows for powerful automated and synergistic design of de novo proteins with targeted mechanical properties. The flexibility in designing the agents, on one hand, and their capacity in autonomous collaboration through the dynamic LLM-based multi-agent environment on the other hand, unleashes great potentials of LLMs in addressing multi-objective materials problems and opens up new avenues for autonomous materials discovery and design.

Named Entity Recognition (NER) models play a crucial role in various NLP tasks, including information extraction (IE) and text understanding. In academic writing, references to machine learning models and datasets are fundamental components of various computer science publications and necessitate accurate models for identification. Despite the advancements in NER, existing ground truth datasets do not treat fine-grained types like ML model and model architecture as separate entity types, and consequently, baseline models cannot recognize them as such. In this paper, we release a corpus of 100 manually annotated full-text scientific publications and a first baseline model for 10 entity types centered around ML models and datasets. In order to provide a nuanced understanding of how ML models and datasets are mentioned and utilized, our dataset also contains annotations for informal mentions like "our BERT-based model" or "an image CNN". You can find the ground truth dataset and code to replicate model training at https://data.gesis.org/gsap/gsap-ner.

Modern machine learning relies on datasets to develop and validate research ideas. Given the growth of publicly available data, finding the right dataset to use is increasingly difficult. Any research question imposes explicit and implicit constraints on how well a given dataset will enable researchers to answer this question, such as dataset size, modality, and domain. We operationalize the task of recommending datasets given a short natural language description of a research idea, to help people find relevant datasets for their needs. Dataset recommendation poses unique challenges as an information retrieval problem; datasets are hard to directly index for search and there are no corpora readily available for this task. To facilitate this task, we build the DataFinder Dataset which consists of a larger automatically-constructed training set (17.5K queries) and a smaller expert-annotated evaluation set (392 queries). Using this data, we compare various information retrieval algorithms on our test set and present a superior bi-encoder retriever for text-based dataset recommendation. This system, trained on the DataFinder Dataset, finds more relevant search results than existing third-party dataset search engines. To encourage progress on dataset recommendation, we release our dataset and models to the public.

Machine learning methods can be a valuable aid in the scientific process, but they need to face challenging settings where data come from inhomogeneous experimental conditions. Recent meta-learning methods have made significant progress in multi-task learning, but they rely on black-box neural networks, resulting in high computational costs and limited interpretability. Leveraging the structure of the learning problem, we argue that multi-environment generalization can be achieved using a simpler learning model, with an affine structure with respect to the learning task. Crucially, we prove that this architecture can identify the physical parameters of the system, enabling interpreable learning. We demonstrate the competitive generalization performance and the low computational cost of our method by comparing it to state-of-the-art algorithms on physical systems, ranging from toy models to complex, non-analytical systems. The interpretability of our method is illustrated with original applications to physical-parameter-induced adaptation and to adaptive control.

Machine learning has emerged as a powerful tool for scientific discovery, enabling researchers to extract meaningful insights from complex datasets. For instance, it has facilitated the identification of disease-predictive genes from gene expression data, significantly advancing healthcare. However, the traditional process for analyzing such datasets demands substantial human effort and expertise for the data selection, processing, and analysis. To address this challenge, we introduce a novel framework, a Team of AI-made Scientists (TAIS), designed to streamline the scientific discovery pipeline. TAIS comprises simulated roles, including a project manager, data engineer, and domain expert, each represented by a Large Language Model (LLM). These roles collaborate to replicate the tasks typically performed by data scientists, with a specific focus on identifying disease-predictive genes. Furthermore, we have curated a benchmark dataset to assess TAIS's effectiveness in gene identification, demonstrating our system's potential to significantly enhance the efficiency and scope of scientific exploration. Our findings represent a solid step towards automating scientific discovery through large language models.

Sound sources localization using multichannel signal processing has been a subject of active research for decades. In recent years, the use of deep learning in audio signal processing has allowed to drastically improve performances for machine hearing. This has motivated the scientific community to also develop machine learning strategies for source localization applications. In this paper, we present BeamLearning, a multi-resolution deep learning approach that allows to encode relevant information contained in unprocessed time domain acoustic signals captured by microphone arrays. The use of raw data aims at avoiding simplifying hypothesis that most traditional model-based localization methods rely on. Benefits of its use are shown for realtime sound source 2D-localization tasks in reverberating and noisy environments. Since supervised machine learning approaches require large-sized, physically realistic, precisely labelled datasets, we also developed a fast GPU-based computation of room impulse responses using fractional delays for image source models. A thorough analysis of the network representation and extensive performance tests are carried out using the BeamLearning network with synthetic and experimental datasets. Obtained results demonstrate that the BeamLearning approach significantly outperforms the wideband MUSIC and SRP-PHAT methods in terms of localization accuracy and computational efficiency in presence of heavy measurement noise and reverberation.

Rapid progress in the capabilities of machine learning approaches in natural language processing has culminated in the rise of large language models over the last two years. Recent works have shown unprecedented adoption of these for academic writing, especially in some fields, but their pervasiveness in astronomy has not been studied sufficiently. To remedy this, we extract words that ChatGPT uses more often than humans when generating academic text and search a total of 1 million articles for them. This way, we assess the frequency of word occurrence in published works in astronomy tracked by the NASA Astrophysics Data System since 2000. We then perform a statistical analysis of the occurrences. We identify a list of words favoured by ChatGPT and find a statistically significant increase for these words against a control group in 2024, which matches the trend in other disciplines. These results suggest a widespread adoption of these models in the writing of astronomy papers. We encourage organisations, publishers, and researchers to work together to identify ethical and pragmatic guidelines to maximise the benefits of these systems while maintaining scientific rigour.

Deep Learning (DL) has the potential to optimize machine learning in both the scientific and clinical communities. However, greater expertise is required to develop DL algorithms, and the variability of implementations hinders their reproducibility, translation, and deployment. Here we present the community-driven Generally Nuanced Deep Learning Framework (GaNDLF), with the goal of lowering these barriers. GaNDLF makes the mechanism of DL development, training, and inference more stable, reproducible, interpretable, and scalable, without requiring an extensive technical background. GaNDLF aims to provide an end-to-end solution for all DL-related tasks in computational precision medicine. We demonstrate the ability of GaNDLF to analyze both radiology and histology images, with built-in support for k-fold cross-validation, data augmentation, multiple modalities and output classes. Our quantitative performance evaluation on numerous use cases, anatomies, and computational tasks supports GaNDLF as a robust application framework for deployment in clinical workflows.

The development of efficient machine learning models for molecular systems representation is becoming crucial in scientific research. We introduce TensorNet, an innovative O(3)-equivariant message-passing neural network architecture that leverages Cartesian tensor representations. By using Cartesian tensor atomic embeddings, feature mixing is simplified through matrix product operations. Furthermore, the cost-effective decomposition of these tensors into rotation group irreducible representations allows for the separate processing of scalars, vectors, and tensors when necessary. Compared to higher-rank spherical tensor models, TensorNet demonstrates state-of-the-art performance with significantly fewer parameters. For small molecule potential energies, this can be achieved even with a single interaction layer. As a result of all these properties, the model's computational cost is substantially decreased. Moreover, the accurate prediction of vector and tensor molecular quantities on top of potential energies and forces is possible. In summary, TensorNet's framework opens up a new space for the design of state-of-the-art equivariant models.

Deep learning frameworks have often focused on either usability or speed, but not both. PyTorch is a machine learning library that shows that these two goals are in fact compatible: it provides an imperative and Pythonic programming style that supports code as a model, makes debugging easy and is consistent with other popular scientific computing libraries, while remaining efficient and supporting hardware accelerators such as GPUs. In this paper, we detail the principles that drove the implementation of PyTorch and how they are reflected in its architecture. We emphasize that every aspect of PyTorch is a regular Python program under the full control of its user. We also explain how the careful and pragmatic implementation of the key components of its runtime enables them to work together to achieve compelling performance. We demonstrate the efficiency of individual subsystems, as well as the overall speed of PyTorch on several common benchmarks.

Thousands of new scientific papers are published each month. Such information overload complicates researcher efforts to stay current with the state-of-the-art as well as to verify and correctly attribute claims. We pose the following research question: Given a text excerpt referencing a paper, could an LM act as a research assistant to correctly identify the referenced paper? We advance efforts to answer this question by building a benchmark that evaluates the abilities of LMs in citation attribution. Our benchmark, CiteME, consists of text excerpts from recent machine learning papers, each referencing a single other paper. CiteME use reveals a large gap between frontier LMs and human performance, with LMs achieving only 4.2-18.5% accuracy and humans 69.7%. We close this gap by introducing CiteAgent, an autonomous system built on the GPT-4o LM that can also search and read papers, which achieves an accuracy of 35.3\% on CiteME. Overall, CiteME serves as a challenging testbed for open-ended claim attribution, driving the research community towards a future where any claim made by an LM can be automatically verified and discarded if found to be incorrect.

Identifying and predicting the factors that contribute to the success of interdisciplinary research is crucial for advancing scientific discovery. However, there is a lack of methods to quantify the integration of new ideas and technological advancements in astronomical research and how these new technologies drive further scientific breakthroughs. Large language models, with their ability to extract key concepts from vast literature beyond keyword searches, provide a new tool to quantify such processes. In this study, we extracted concepts in astronomical research from 297,807 publications between 1993 and 2024 using large language models, resulting in a set of 24,939 concepts. These concepts were then used to form a knowledge graph, where the link strength between any two concepts was determined by their relevance through the citation-reference relationships. By calculating this relevance across different time periods, we quantified the impact of numerical simulations and machine learning on astronomical research. The knowledge graph demonstrates two phases of development: a phase where the technology was integrated and another where the technology was explored in scientific discovery. The knowledge graph reveals that despite machine learning has made much inroad in astronomy, there is currently a lack of new concept development at the intersection of AI and Astronomy, which may be the current bottleneck preventing machine learning from further transforming the field of astronomy.

The automatic extraction of materials and related properties from the scientific literature is gaining attention in data-driven materials science (Materials Informatics). In this paper, we discuss Grobid-superconductors, our solution for automatically extracting superconductor material names and respective properties from text. Built as a Grobid module, it combines machine learning and heuristic approaches in a multi-step architecture that supports input data as raw text or PDF documents. Using Grobid-superconductors, we built SuperCon2, a database of 40324 materials and properties records from 37700 papers. The material (or sample) information is represented by name, chemical formula, and material class, and is characterized by shape, doping, substitution variables for components, and substrate as adjoined information. The properties include the Tc superconducting critical temperature and, when available, applied pressure with the Tc measurement method.

Scientific innovation relies on detailed workflows, which include critical steps such as analyzing literature, generating ideas, validating these ideas, interpreting results, and inspiring follow-up research. However, scientific publications that document these workflows are extensive and unstructured. This makes it difficult for both human researchers and AI systems to effectively navigate and explore the space of scientific innovation. To address this issue, we introduce MASSW, a comprehensive text dataset on Multi-Aspect Summarization of Scientific Workflows. MASSW includes more than 152,000 peer-reviewed publications from 17 leading computer science conferences spanning the past 50 years. Using Large Language Models (LLMs), we automatically extract five core aspects from these publications -- context, key idea, method, outcome, and projected impact -- which correspond to five key steps in the research workflow. These structured summaries facilitate a variety of downstream tasks and analyses. The quality of the LLM-extracted summaries is validated by comparing them with human annotations. We demonstrate the utility of MASSW through multiple novel machine-learning tasks that can be benchmarked using this new dataset, which make various types of predictions and recommendations along the scientific workflow. MASSW holds significant potential for researchers to create and benchmark new AI methods for optimizing scientific workflows and fostering scientific innovation in the field. Our dataset is openly available at https://github.com/xingjian-zhang/massw.

Reproducibility in scientific work has been becoming increasingly important in research communities such as machine learning, natural language processing, and computer vision communities due to the rapid development of the research domains supported by recent advances in deep learning. In this work, we present a significantly upgraded version of torchdistill, a modular-driven coding-free deep learning framework significantly upgraded from the initial release, which supports only image classification and object detection tasks for reproducible knowledge distillation experiments. To demonstrate that the upgraded framework can support more tasks with third-party libraries, we reproduce the GLUE benchmark results of BERT models using a script based on the upgraded torchdistill, harmonizing with various Hugging Face libraries. All the 27 fine-tuned BERT models and configurations to reproduce the results are published at Hugging Face, and the model weights have already been widely used in research communities. We also reimplement popular small-sized models and new knowledge distillation methods and perform additional experiments for computer vision tasks.

We propose a semi-automatic staging area for efficiently building an accurate database of experimental physical properties of superconductors from literature, called SuperCon2, to enrich the existing manually-built superconductor database SuperCon. Here we report our curation interface (SuperCon2 Interface) and a workflow managing the state transitions of each examined record, to validate the dataset of superconductors from PDF documents collected using Grobid-superconductors in a previous work. This curation workflow allows both automatic and manual operations, the former contains ``anomaly detection'' that scans new data identifying outliers, and a ``training data collector'' mechanism that collects training data examples based on manual corrections. Such training data collection policy is effective in improving the machine-learning models with a reduced number of examples. For manual operations, the interface (SuperCon2 interface) is developed to increase efficiency during manual correction by providing a smart interface and an enhanced PDF document viewer. We show that our interface significantly improves the curation quality by boosting precision and recall as compared with the traditional ``manual correction''. Our semi-automatic approach would provide a solution for achieving a reliable database with text-data mining of scientific documents.

In this paper, we champion the use of structured and semantic content representation of discourse-based scholarly communication, inspired by tools like Wikipedia infoboxes or structured Amazon product descriptions. These representations provide users with a concise overview, aiding scientists in navigating the dense academic landscape. Our novel automated approach leverages the robust text generation capabilities of LLMs to produce structured scholarly contribution summaries, offering both a practical solution and insights into LLMs' emergent abilities. For LLMs, the prime focus is on improving their general intelligence as conversational agents. We argue that these models can also be applied effectively in information extraction (IE), specifically in complex IE tasks within terse domains like Science. This paradigm shift replaces the traditional modular, pipelined machine learning approach with a simpler objective expressed through instructions. Our results show that finetuned FLAN-T5 with 1000x fewer parameters than the state-of-the-art GPT-davinci is competitive for the task.

Engaging the public with science is critical for a well-informed population. A popular method of scientific communication is documentaries. Once released, it can be difficult to assess the impact of such works on a large scale, due to the overhead required for in-depth audience feedback studies. In what follows, we overview our complementary approach to qualitative studies through quantitative impact and sentiment analysis of Amazon reviews for several scientific documentaries. In addition to developing a novel impact category taxonomy for this analysis, we release a dataset containing 1296 human-annotated sentences from 1043 Amazon reviews for six movies created in whole or part by a team of visualization designers who focus on cinematic presentations of scientific data. Using this data, we train and evaluate several machine learning and large language models, discussing their effectiveness and possible generalizability for documentaries beyond those focused on for this work. Themes are also extracted from our annotated dataset which, along with our large language model analysis, demonstrate a measure of the ability of scientific documentaries to engage with the public.

We are on the threshold of a significant change in the way we view digital life, which will have a major effect on the physical world. Computers have increasingly emulated deceased human beings through growing awareness in the fields of artificial intelligence, big data, and machine learning, and have symbolically managed to overcome death with the help of technology. One thing is clear, though: now that there are proper and legitimate discussions happening about human immortality, we can be certain that the future is upon us. This article attempts to explain and challenge the ways in which digital immortality, in particular, has manifested itself. This paper summarizes the technological solutions, research findings and technical challenges of major researchers by reviewing the key technologies and general technical schemes in the field of digital human beings. The prospects of digital human beings are being investigated.

Deep neural networks have shown excellent performances in many real-world applications. Unfortunately, they may show "Clever Hans"-like behavior---making use of confounding factors within datasets---to achieve high performance. In this work, we introduce the novel learning setting of "explanatory interactive learning" (XIL) and illustrate its benefits on a plant phenotyping research task. XIL adds the scientist into the training loop such that she interactively revises the original model via providing feedback on its explanations. Our experimental results demonstrate that XIL can help avoiding Clever Hans moments in machine learning and encourages (or discourages, if appropriate) trust into the underlying model.

This paper revisits datasets and evaluation criteria for Symbolic Regression, a task of expressing given data using mathematical equations, specifically focused on its potential for scientific discovery. Focused on a set of formulas used in the existing datasets based on Feynman Lectures on Physics, we recreate 120 datasets to discuss the performance of symbolic regression for scientific discovery (SRSD). For each of the 120 SRSD datasets, we carefully review the properties of the formula and its variables to design reasonably realistic sampling range of values so that our new SRSD datasets can be used for evaluating the potential of SRSD such as whether or not an SR method can (re)discover physical laws from such datasets. As an evaluation metric, we also propose to use normalized edit distances between a predicted equation and the ground-truth equation trees. While existing metrics are either binary or errors between the target values and an SR model's predicted values for a given input, normalized edit distances evaluate a sort of similarity between the ground-truth and predicted equation trees. We have conducted experiments on our new SRSD datasets using five state-of-the-art SR methods in SRBench and a simple baseline based on a recent Transformer architecture. The results show that we provide a more realistic performance evaluation and open up a new machine learning-based approach for scientific discovery. Our datasets and code repository are publicly available.

Artificial intelligence promises to accelerate scientific discovery, yet its benefits remain unevenly distributed. While technical obstacles such as scarce data, fragmented standards, and unequal access to computation are significant, we argue that the primary barriers are social and institutional. Narratives that defer progress to speculative "AI scientists," the undervaluing of data and infrastructure contributions, misaligned incentives, and gaps between domain experts and machine learning researchers all constrain impact. We highlight four interconnected challenges: community dysfunction, research priorities misaligned with upstream needs, data fragmentation, and infrastructure inequities. We argue that their roots lie in cultural and organizational practices. Addressing them requires not only technical innovation but also intentional community-building, cross-disciplinary education, shared benchmarks, and accessible infrastructure. We call for reframing AI for science as a collective social project, where sustainable collaboration and equitable participation are treated as prerequisites for technical progress.

We present OpenReviewer, an open-source system for generating high-quality peer reviews of machine learning and AI conference papers. At its core is Llama-OpenReviewer-8B, an 8B parameter language model specifically fine-tuned on 79,000 expert reviews from top conferences. Given a PDF paper submission and review template as input, OpenReviewer extracts the full text, including technical content like equations and tables, and generates a structured review following conference-specific guidelines. Our evaluation on 400 test papers shows that OpenReviewer produces considerably more critical and realistic reviews compared to general-purpose LLMs like GPT-4 and Claude-3.5. While other LLMs tend toward overly positive assessments, OpenReviewer's recommendations closely match the distribution of human reviewer ratings. The system provides authors with rapid, constructive feedback to improve their manuscripts before submission, though it is not intended to replace human peer review. OpenReviewer is available as an online demo and open-source tool.

In this work, we present SciGraphQA, a synthetic multi-turn question-answer dataset related to academic graphs. SciGraphQA is 13 times larger than ChartVQA, the previously largest chart-visual question-answering dataset. It is also the largest open-sourced chart VQA dataset with non-synthetic charts. To build our dataset, we selected 290,000 Computer Science or Machine Learning ArXiv papers published between 2010 and 2020, and then used Palm-2 to generate 295K samples of open-vocabulary multi-turn question-answering dialogues about the graphs. As context, we provided the text-only Palm-2 with paper title, abstract, paragraph mentioning the graph, and rich text contextual data from the graph itself, obtaining dialogues with an average 2.23 question-answer turns for each graph. We asked GPT-4 to assess the matching quality of our question-answer turns given the paper's context, obtaining an average rating of 8.7/10 on our 3K test set. We evaluated the 0-shot capability of the most popular MLLM models such as LLaVa, mPLUGowl, BLIP-2, and openFlamingo's on our dataset, finding LLaVA-13B being the most performant with a CIDEr score of 0.08. We further enriched the question prompts for LLAVA by including the serialized data tables extracted from the graphs using the DePlot model, boosting LLaVA's 0-shot CIDEr to 0.15. To verify the validity of our dataset, we also fine-tuned LLaVa using our dataset, reaching a substantially higher CIDEr score of 0.26. We anticipate further accuracy improvement by including segmentation mask tokens and leveraging larger LLM backbones coupled with emergent prompting techniques. Our code and data are open-sourced.

AI is increasingly playing a pivotal role in transforming how scientific discoveries are made. We introduce The AI Scientist-v2, an end-to-end agentic system capable of producing the first entirely AI generated peer-review-accepted workshop paper. This system iteratively formulates scientific hypotheses, designs and executes experiments, analyzes and visualizes data, and autonomously authors scientific manuscripts. Compared to its predecessor (v1, Lu et al., 2024 arXiv:2408.06292), The AI Scientist-v2 eliminates the reliance on human-authored code templates, generalizes effectively across diverse machine learning domains, and leverages a novel progressive agentic tree-search methodology managed by a dedicated experiment manager agent. Additionally, we enhance the AI reviewer component by integrating a Vision-Language Model (VLM) feedback loop for iterative refinement of content and aesthetics of the figures. We evaluated The AI Scientist-v2 by submitting three fully autonomous manuscripts to a peer-reviewed ICLR workshop. Notably, one manuscript achieved high enough scores to exceed the average human acceptance threshold, marking the first instance of a fully AI-generated paper successfully navigating a peer review. This accomplishment highlights the growing capability of AI in conducting all aspects of scientific research. We anticipate that further advancements in autonomous scientific discovery technologies will profoundly impact human knowledge generation, enabling unprecedented scalability in research productivity and significantly accelerating scientific breakthroughs, greatly benefiting society at large. We have open-sourced the code at https://github.com/SakanaAI/AI-Scientist-v2 to foster the future development of this transformative technology. We also discuss the role of AI in science, including AI safety.

A hallmark of human innovation is the process of recombination -- creating original ideas by integrating elements of existing mechanisms and concepts. In this work, we automatically mine the scientific literature and build CHIMERA: a large-scale knowledge base (KB) of recombination examples. CHIMERA can be used to empirically explore at scale how scientists recombine concepts and take inspiration from different areas, or to train supervised machine learning models that learn to predict new creative cross-domain directions. To build this KB, we present a novel information extraction task of extracting recombination from scientific paper abstracts, collect a high-quality corpus of hundreds of manually annotated abstracts, and use it to train an LLM-based extraction model. The model is applied to a large corpus of papers in the AI domain, yielding a KB of over 28K recombination examples. We analyze CHIMERA to explore the properties of recombination in different subareas of AI. Finally, we train a scientific hypothesis generation model using the KB, which predicts new recombination directions that real-world researchers find inspiring. Our data and code are available at https://github.cs.huji.ac.il/tomhope-lab/CHIMERA

We present Denario, an AI multi-agent system designed to serve as a scientific research assistant. Denario can perform many different tasks, such as generating ideas, checking the literature, developing research plans, writing and executing code, making plots, and drafting and reviewing a scientific paper. The system has a modular architecture, allowing it to handle specific tasks, such as generating an idea, or carrying out end-to-end scientific analysis using Cmbagent as a deep-research backend. In this work, we describe in detail Denario and its modules, and illustrate its capabilities by presenting multiple AI-generated papers generated by it in many different scientific disciplines such as astrophysics, biology, biophysics, biomedical informatics, chemistry, material science, mathematical physics, medicine, neuroscience and planetary science. Denario also excels at combining ideas from different disciplines, and we illustrate this by showing a paper that applies methods from quantum physics and machine learning to astrophysical data. We report the evaluations performed on these papers by domain experts, who provided both numerical scores and review-like feedback. We then highlight the strengths, weaknesses, and limitations of the current system. Finally, we discuss the ethical implications of AI-driven research and reflect on how such technology relates to the philosophy of science. We publicly release the code at https://github.com/AstroPilot-AI/Denario. A Denario demo can also be run directly on the web at https://huggingface.co/spaces/astropilot-ai/Denario, and the full app will be deployed on the cloud.

Since the advent of various pre-trained large language models, extracting structured knowledge from scientific text has experienced a revolutionary change compared with traditional machine learning or natural language processing techniques. Despite these advances, accessible automated tools that allow users to construct, validate, and visualise datasets from scientific literature extraction remain scarce. We therefore developed ComProScanner, an autonomous multi-agent platform that facilitates the extraction, validation, classification, and visualisation of machine-readable chemical compositions and properties, integrated with synthesis data from journal articles for comprehensive database creation. We evaluated our framework using 100 journal articles against 10 different LLMs, including both open-source and proprietary models, to extract highly complex compositions associated with ceramic piezoelectric materials and corresponding piezoelectric strain coefficients (d33), motivated by the lack of a large dataset for such materials. DeepSeek-V3-0324 outperformed all models with a significant overall accuracy of 0.82. This framework provides a simple, user-friendly, readily-usable package for extracting highly complex experimental data buried in the literature to build machine learning or deep learning datasets.

Novel machine learning methods for tabular data generation are often developed on small datasets which do not match the scale required for scientific applications. We investigate a recent proposal to use XGBoost as the function approximator in diffusion and flow-matching models on tabular data, which proved to be extremely memory intensive, even on tiny datasets. In this work, we conduct a critical analysis of the existing implementation from an engineering perspective, and show that these limitations are not fundamental to the method; with better implementation it can be scaled to datasets 370x larger than previously used. Our efficient implementation also unlocks scaling models to much larger sizes which we show directly leads to improved performance on benchmark tasks. We also propose algorithmic improvements that can further benefit resource usage and model performance, including multi-output trees which are well-suited to generative modeling. Finally, we present results on large-scale scientific datasets derived from experimental particle physics as part of the Fast Calorimeter Simulation Challenge. Code is available at https://github.com/layer6ai-labs/calo-forest.

Machine learning based solvers have garnered much attention in physical simulation and scientific computing, with a prominent example, physics-informed neural networks (PINNs). However, PINNs often struggle to solve high-frequency and multi-scale PDEs, which can be due to spectral bias during neural network training. To address this problem, we resort to the Gaussian process (GP) framework. To flexibly capture the dominant frequencies, we model the power spectrum of the PDE solution with a student t mixture or Gaussian mixture. We apply the inverse Fourier transform to obtain the covariance function (by Wiener-Khinchin theorem). The covariance derived from the Gaussian mixture spectrum corresponds to the known spectral mixture kernel. Next, we estimate the mixture weights in the log domain, which we show is equivalent to placing a Jeffreys prior. It automatically induces sparsity, prunes excessive frequencies, and adjusts the remaining toward the ground truth. Third, to enable efficient and scalable computation on massive collocation points, which are critical to capture high frequencies, we place the collocation points on a grid, and multiply our covariance function at each input dimension. We use the GP conditional mean to predict the solution and its derivatives so as to fit the boundary condition and the equation itself. As a result, we can derive a Kronecker product structure in the covariance matrix. We use Kronecker product properties and multilinear algebra to promote computational efficiency and scalability, without low-rank approximations. We show the advantage of our method in systematic experiments. The code is released at https://github.com/xuangu-fang/Gaussian-Process-Slover-for-High-Freq-PDE.

High-quality machine learning (ML)-ready datasets play a foundational role in developing new artificial intelligence (AI) models or fine-tuning existing models for scientific applications such as weather and climate analysis. Unfortunately, despite the growing development of new deep learning models for weather and climate, there is a scarcity of curated, pre-processed machine learning (ML)-ready datasets. Curating such high-quality datasets for developing new models is challenging particularly because the modality of the input data varies significantly for different downstream tasks addressing different atmospheric scales (spatial and temporal). Here we introduce WxC-Bench (Weather and Climate Bench), a multi-modal dataset designed to support the development of generalizable AI models for downstream use-cases in weather and climate research. WxC-Bench is designed as a dataset of datasets for developing ML-models for a complex weather and climate system, addressing selected downstream tasks as machine learning phenomenon. WxC-Bench encompasses several atmospheric processes from meso-beta (20 - 200 km) scale to synoptic scales (2500 km), such as aviation turbulence, hurricane intensity and track monitoring, weather analog search, gravity wave parameterization, and natural language report generation. We provide a comprehensive description of the dataset and also present a technical validation for baseline analysis. The dataset and code to prepare the ML-ready data have been made publicly available on Hugging Face -- https://huggingface.co/datasets/nasa-impact/WxC-Bench

Normalizing flows can transform a simple prior probability distribution into a more complex target distribution. Here, we evaluate the ability and efficiency of generative machine learning methods to sample the Boltzmann distribution of an atomistic model for glass-forming liquids. This is a notoriously difficult task, as it amounts to ergodically exploring the complex free energy landscape of a disordered and frustrated many-body system. We optimize a normalizing flow model to successfully transform high-temperature configurations of a dense liquid into low-temperature ones, near the glass transition. We perform a detailed comparative analysis with established enhanced sampling techniques developed in the physics literature to assess and rank the performance of normalizing flows against state-of-the-art algorithms. We demonstrate that machine learning methods are very promising, showing a large speedup over conventional molecular dynamics. Normalizing flows show performances comparable to parallel tempering and population annealing, while still falling far behind the swap Monte Carlo algorithm. Our study highlights the potential of generative machine learning models in scientific computing for complex systems, but also points to some of its current limitations and the need for further improvement.

The 2021 NeurIPS Machine Learning for Combinatorial Optimization (ML4CO) competition was designed with the goal of improving state-of-the-art combinatorial optimization solvers by replacing key heuristic components with machine learning models. The competition's main scientific question was the following: is machine learning a viable option for improving traditional combinatorial optimization solvers on specific problem distributions, when historical data is available? This was motivated by the fact that in many practical scenarios, the data changes only slightly between the repetitions of a combinatorial optimization problem, and this is an area where machine learning models are particularly powerful at. This paper summarizes the solution and lessons learned by the Huawei EI-OROAS team in the dual task of the competition. The submission of our team achieved the second place in the final ranking, with a very close distance to the first spot. In addition, our solution was ranked first consistently for several weekly leaderboard updates before the final evaluation. We provide insights gained from a large number of experiments, and argue that a simple Graph Convolutional Neural Network (GCNNs) can achieve state-of-the-art results if trained and tuned properly.

Bessel functions are critical in scientific computing for applications such as machine learning, protein structure modeling, and robotics. However, currently, available routines lack precision or fail for certain input ranges, such as when the order v is large, and GPU-specific implementations are limited. We address the precision limitations of current numerical implementations while dramatically improving the runtime. We propose two novel algorithms for computing the logarithm of modified Bessel functions of the first and second kinds by computing intermediate values on a logarithmic scale. Our algorithms are robust and never have issues with underflows or overflows while having relative errors on the order of machine precision, even for inputs where existing libraries fail. In C++/CUDA, our algorithms have median and maximum speedups of 45x and 6150x for GPU and 17x and 3403x for CPU, respectively, over the ranges of inputs and third-party libraries tested. Compared to SciPy, the algorithms have median and maximum speedups of 77x and 300x for GPU and 35x and 98x for CPU, respectively, over the tested inputs. The ability to robustly compute a solution and the low relative errors allow us to fit von Mises-Fisher, vMF, distributions to high-dimensional neural network features. This is, e.g., relevant for uncertainty quantification in metric learning. We obtain image feature data by processing CIFAR10 training images with the convolutional layers of a pre-trained ResNet50. We successfully fit vMF distributions to 2048-, 8192-, and 32768-dimensional image feature data using our algorithms. Our approach provides fast and accurate results while existing implementations in SciPy and mpmath fail to fit successfully. Our approach is readily implementable on GPUs, and we provide a fast open-source implementation alongside this paper.

The rapid advancement in artificial intelligence and natural language processing has led to the development of large-scale datasets aimed at benchmarking the performance of machine learning models. Herein, we introduce 'RetChemQA,' a comprehensive benchmark dataset designed to evaluate the capabilities of such models in the domain of reticular chemistry. This dataset includes both single-hop and multi-hop question-answer pairs, encompassing approximately 45,000 Q&As for each type. The questions have been extracted from an extensive corpus of literature containing about 2,530 research papers from publishers including NAS, ACS, RSC, Elsevier, and Nature Publishing Group, among others. The dataset has been generated using OpenAI's GPT-4 Turbo, a cutting-edge model known for its exceptional language understanding and generation capabilities. In addition to the Q&A dataset, we also release a dataset of synthesis conditions extracted from the corpus of literature used in this study. The aim of RetChemQA is to provide a robust platform for the development and evaluation of advanced machine learning algorithms, particularly for the reticular chemistry community. The dataset is structured to reflect the complexities and nuances of real-world scientific discourse, thereby enabling nuanced performance assessments across a variety of tasks. The dataset is available at the following link: https://github.com/nakulrampal/RetChemQA

Graph coarsening is a technique for solving large-scale graph problems by working on a smaller version of the original graph, and possibly interpolating the results back to the original graph. It has a long history in scientific computing and has recently gained popularity in machine learning, particularly in methods that preserve the graph spectrum. This work studies graph coarsening from a different perspective, developing a theory for preserving graph distances and proposing a method to achieve this. The geometric approach is useful when working with a collection of graphs, such as in graph classification and regression. In this study, we consider a graph as an element on a metric space equipped with the Gromov--Wasserstein (GW) distance, and bound the difference between the distance of two graphs and their coarsened versions. Minimizing this difference can be done using the popular weighted kernel K-means method, which improves existing spectrum-preserving methods with the proper choice of the kernel. The study includes a set of experiments to support the theory and method, including approximating the GW distance, preserving the graph spectrum, classifying graphs using spectral information, and performing regression using graph convolutional networks. Code is available at https://github.com/ychen-stat-ml/GW-Graph-Coarsening .

A new golden age in astronomy is upon us, dominated by data. Large astronomical surveys are broadcasting unprecedented rates of information, demanding machine learning as a critical component in modern scientific pipelines to handle the deluge of data. The upcoming Legacy Survey of Space and Time (LSST) of the Vera C. Rubin Observatory will raise the big-data bar for time-domain astronomy, with an expected 10 million alerts per-night, and generating many petabytes of data over the lifetime of the survey. Fast and efficient classification algorithms that can operate in real-time, yet robustly and accurately, are needed for time-critical events where additional resources can be sought for follow-up analyses. In order to handle such data, state-of-the-art deep learning architectures coupled with tools that leverage modern hardware accelerators are essential. We showcase how the use of modern deep compression methods can achieve a 18times reduction in model size, whilst preserving classification performance. We also show that in addition to the deep compression techniques, careful choice of file formats can improve inference latency, and thereby throughput of alerts, on the order of 8times for local processing, and 5times in a live production setting. To test this in a live setting, we deploy this optimised version of the original time-series transformer, t2, into the community alert broking system of FINK on real Zwicky Transient Facility (ZTF) alert data, and compare throughput performance with other science modules that exist in FINK. The results shown herein emphasise the time-series transformer's suitability for real-time classification at LSST scale, and beyond, and introduce deep model compression as a fundamental tool for improving deploy-ability and scalable inference of deep learning models for transient classification.

Here, we present the outcomes from the second Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry, which engaged participants across global hybrid locations, resulting in 34 team submissions. The submissions spanned seven key application areas and demonstrated the diverse utility of LLMs for applications in (1) molecular and material property prediction; (2) molecular and material design; (3) automation and novel interfaces; (4) scientific communication and education; (5) research data management and automation; (6) hypothesis generation and evaluation; and (7) knowledge extraction and reasoning from scientific literature. Each team submission is presented in a summary table with links to the code and as brief papers in the appendix. Beyond team results, we discuss the hackathon event and its hybrid format, which included physical hubs in Toronto, Montreal, San Francisco, Berlin, Lausanne, and Tokyo, alongside a global online hub to enable local and virtual collaboration. Overall, the event highlighted significant improvements in LLM capabilities since the previous year's hackathon, suggesting continued expansion of LLMs for applications in materials science and chemistry research. These outcomes demonstrate the dual utility of LLMs as both multipurpose models for diverse machine learning tasks and platforms for rapid prototyping custom applications in scientific research.

Pir\'a is a reading comprehension dataset focused on the ocean, the Brazilian coast, and climate change, built from a collection of scientific abstracts and reports on these topics. This dataset represents a versatile language resource, particularly useful for testing the ability of current machine learning models to acquire expert scientific knowledge. Despite its potential, a detailed set of baselines has not yet been developed for Pir\'a. By creating these baselines, researchers can more easily utilize Pir\'a as a resource for testing machine learning models across a wide range of question answering tasks. In this paper, we define six benchmarks over the Pir\'a dataset, covering closed generative question answering, machine reading comprehension, information retrieval, open question answering, answer triggering, and multiple choice question answering. As part of this effort, we have also produced a curated version of the original dataset, where we fixed a number of grammar issues, repetitions, and other shortcomings. Furthermore, the dataset has been extended in several new directions, so as to face the aforementioned benchmarks: translation of supporting texts from English into Portuguese, classification labels for answerability, automatic paraphrases of questions and answers, and multiple choice candidates. The results described in this paper provide several points of reference for researchers interested in exploring the challenges provided by the Pir\'a dataset.

Voronoi diagrams are essential geometrical structures with numerous applications, particularly astrophysics-driven finite volume methods. While serial algorithms for constructing these entities are well-established, parallel construction remains challenging. This is especially true in distributed memory systems, where each host manages only a subset of the input points. This process requires redistributing points across hosts and accurately computing the corresponding Voronoi cells. In this paper, we introduce a new distributed construction algorithm, which is implemented in our open-source C++ 3-dimensional Voronoi construction framework. Our approach leverages Delaunay triangulation as an intermediate step, which is then transformed into a Voronoi diagram. We introduce the algorithms we implemented for the precise construction and our load-balancing approach and compare the running time with other state-of-the-art frameworks. MadVoro is a versatile tool that can be applied in various scientific domains, such as mesh decomposition, computational physics, chemistry, and machine learning.

AI scientists are emerging computational systems that serve as collaborative partners in discovery. These systems remain difficult to build because they are bespoke, tied to rigid workflows, and lack shared environments that unify tools, data, and analyses into a common ecosystem. In omics, unified ecosystems have transformed research by enabling interoperability, reuse, and community-driven development; AI scientists require comparable infrastructure. We present ToolUniverse, an ecosystem for building AI scientists from any language or reasoning model, whether open or closed. TOOLUNIVERSE standardizes how AI scientists identify and call tools, integrating more than 600 machine learning models, datasets, APIs, and scientific packages for data analysis, knowledge retrieval, and experimental design. It automatically refines tool interfaces for correct use by AI scientists, creates new tools from natural language descriptions, iteratively optimizes tool specifications, and composes tools into agentic workflows. In a case study of hypercholesterolemia, ToolUniverse was used to create an AI scientist to identify a potent analog of a drug with favorable predicted properties. The open-source ToolUniverse is available at https://aiscientist.tools.

Supervised machine learning approaches have been increasingly used in accelerating electronic structure prediction as surrogates of first-principle computational methods, such as density functional theory (DFT). While numerous quantum chemistry datasets focus on chemical properties and atomic forces, the ability to achieve accurate and efficient prediction of the Hamiltonian matrix is highly desired, as it is the most important and fundamental physical quantity that determines the quantum states of physical systems and chemical properties. In this work, we generate a new Quantum Hamiltonian dataset, named as QH9, to provide precise Hamiltonian matrices for 999 or 2998 molecular dynamics trajectories and 130,831 stable molecular geometries, based on the QM9 dataset. By designing benchmark tasks with various molecules, we show that current machine learning models have the capacity to predict Hamiltonian matrices for arbitrary molecules. Both the QH9 dataset and the baseline models are provided to the community through an open-source benchmark, which can be highly valuable for developing machine learning methods and accelerating molecular and materials design for scientific and technological applications. Our benchmark is publicly available at https://github.com/divelab/AIRS/tree/main/OpenDFT/QHBench.

We develop an end-to-end workflow for the training and implementation of co-designed neural networks (NNs) for efficient field-programmable gate array (FPGA) and application-specific integrated circuit (ASIC) hardware. Our approach leverages Hessian-aware quantization (HAWQ) of NNs, the Quantized Open Neural Network Exchange (QONNX) intermediate representation, and the hls4ml tool flow for transpiling NNs into FPGA and ASIC firmware. This makes efficient NN implementations in hardware accessible to nonexperts, in a single open-sourced workflow that can be deployed for real-time machine learning applications in a wide range of scientific and industrial settings. We demonstrate the workflow in a particle physics application involving trigger decisions that must operate at the 40 MHz collision rate of the CERN Large Hadron Collider (LHC). Given the high collision rate, all data processing must be implemented on custom ASIC and FPGA hardware within a strict area and latency. Based on these constraints, we implement an optimized mixed-precision NN classifier for high-momentum particle jets in simulated LHC proton-proton collisions.

Public trust in science depends on honest and factual communication of scientific papers. However, recent studies have demonstrated a tendency of news media to misrepresent scientific papers by exaggerating their findings. Given this, we present a formalization of and study into the problem of exaggeration detection in science communication. While there are an abundance of scientific papers and popular media articles written about them, very rarely do the articles include a direct link to the original paper, making data collection challenging. We address this by curating a set of labeled press release/abstract pairs from existing expert annotated studies on exaggeration in press releases of scientific papers suitable for benchmarking the performance of machine learning models on the task. Using limited data from this and previous studies on exaggeration detection in science, we introduce MT-PET, a multi-task version of Pattern Exploiting Training (PET), which leverages knowledge from complementary cloze-style QA tasks to improve few-shot learning. We demonstrate that MT-PET outperforms PET and supervised learning both when data is limited, as well as when there is an abundance of data for the main task.

Hierarchical Text Classification (HTC) is a natural language processing task with the objective to classify text documents into a set of classes from a structured class hierarchy. Many HTC approaches have been proposed which attempt to leverage the class hierarchy information in various ways to improve classification performance. Machine learning-based classification approaches require large amounts of training data and are most-commonly compared through three established benchmark datasets, which include the Web Of Science (WOS), Reuters Corpus Volume 1 Version 2 (RCV1-V2) and New York Times (NYT) datasets. However, apart from the RCV1-V2 dataset which is well-documented, these datasets are not accompanied with detailed description methodologies. In this paper, we introduce three new HTC benchmark datasets in the domain of research publications which comprise the titles and abstracts of papers from the Web of Science publication database. We first create two baseline datasets which use existing journal-and citation-based classification schemas. Due to the respective shortcomings of these two existing schemas, we propose an approach which combines their classifications to improve the reliability and robustness of the dataset. We evaluate the three created datasets with a clustering-based analysis and show that our proposed approach results in a higher quality dataset where documents that belong to the same class are semantically more similar compared to the other datasets. Finally, we provide the classification performance of four state-of-the-art HTC approaches on these three new datasets to provide baselines for future studies on machine learning-based techniques for scientific publication classification.

Instance segmentation of neurons in volumetric light microscopy images of nervous systems enables groundbreaking research in neuroscience by facilitating joint functional and morphological analyses of neural circuits at cellular resolution. Yet said multi-neuron light microscopy data exhibits extremely challenging properties for the task of instance segmentation: Individual neurons have long-ranging, thin filamentous and widely branching morphologies, multiple neurons are tightly inter-weaved, and partial volume effects, uneven illumination and noise inherent to light microscopy severely impede local disentangling as well as long-range tracing of individual neurons. These properties reflect a current key challenge in machine learning research, namely to effectively capture long-range dependencies in the data. While respective methodological research is buzzing, to date methods are typically benchmarked on synthetic datasets. To address this gap, we release the FlyLight Instance Segmentation Benchmark (FISBe) dataset, the first publicly available multi-neuron light microscopy dataset with pixel-wise annotations. In addition, we define a set of instance segmentation metrics for benchmarking that we designed to be meaningful with regard to downstream analyses. Lastly, we provide three baselines to kick off a competition that we envision to both advance the field of machine learning regarding methodology for capturing long-range data dependencies, and facilitate scientific discovery in basic neuroscience.

A new research framework is proposed to incorporate machine learning techniques into the field of experimental chemistry to facilitate chromatographic enantioseparation. A documentary dataset of chiral molecular retention times (CMRT dataset) in high-performance liquid chromatography is established to handle the challenge of data acquisition. Based on the CMRT dataset, a quantile geometry-enhanced graph neural network is proposed to learn the molecular structure-retention time relationship, which shows a satisfactory predictive ability for enantiomers. The domain knowledge of chromatography is incorporated into the machine learning model to achieve multi-column prediction, which paves the way for chromatographic enantioseparation prediction by calculating the separation probability. Experiments confirm that the proposed research framework works well in retention time prediction and chromatographic enantioseparation facilitation, which sheds light on the application of machine learning techniques to the experimental scene and improves the efficiency of experimenters to speed up scientific discovery.

Deep learning techniques are increasingly applied to scientific problems, where the precision of networks is crucial. Despite being deemed as universal function approximators, neural networks, in practice, struggle to reduce the prediction errors below O(10^{-5}) even with large network size and extended training iterations. To address this issue, we developed the multi-stage neural networks that divides the training process into different stages, with each stage using a new network that is optimized to fit the residue from the previous stage. Across successive stages, the residue magnitudes decreases substantially and follows an inverse power-law relationship with the residue frequencies. The multi-stage neural networks effectively mitigate the spectral biases associated with regular neural networks, enabling them to capture the high frequency feature of target functions. We demonstrate that the prediction error from the multi-stage training for both regression problems and physics-informed neural networks can nearly reach the machine-precision O(10^{-16}) of double-floating point within a finite number of iterations. Such levels of accuracy are rarely attainable using single neural networks alone.

This review gives an overview of the development of machine learning in geoscience. A thorough analysis of the co-developments of machine learning applications throughout the last 70 years relates the recent enthusiasm for machine learning to developments in geoscience. I explore the shift of kriging towards a mainstream machine learning method and the historic application of neural networks in geoscience, following the general trend of machine learning enthusiasm through the decades. Furthermore, this chapter explores the shift from mathematical fundamentals and knowledge in software development towards skills in model validation, applied statistics, and integrated subject matter expertise. The review is interspersed with code examples to complement the theoretical foundations and illustrate model validation and machine learning explainability for science. The scope of this review includes various shallow machine learning methods, e.g. Decision Trees, Random Forests, Support-Vector Machines, and Gaussian Processes, as well as, deep neural networks, including feed-forward neural networks, convolutional neural networks, recurrent neural networks and generative adversarial networks. Regarding geoscience, the review has a bias towards geophysics but aims to strike a balance with geochemistry, geostatistics, and geology, however excludes remote sensing, as this would exceed the scope. In general, I aim to provide context for the recent enthusiasm surrounding deep learning with respect to research, hardware, and software developments that enable successful application of shallow and deep machine learning in all disciplines of Earth science.

Machine learning models, such as neural networks, decision trees, random forests, and gradient boosting machines, accept a feature vector, and provide a prediction. These models learn in a supervised fashion where we provide feature vectors mapped to the expected output. It is common practice to engineer new features from the provided feature set. Such engineered features will either augment or replace portions of the existing feature vector. These engineered features are essentially calculated fields based on the values of the other features. Engineering such features is primarily a manual, time-consuming task. Additionally, each type of model will respond differently to different kinds of engineered features. This paper reports empirical research to demonstrate what kinds of engineered features are best suited to various machine learning model types. We provide this recommendation by generating several datasets that we designed to benefit from a particular type of engineered feature. The experiment demonstrates to what degree the machine learning model can synthesize the needed feature on its own. If a model can synthesize a planned feature, it is not necessary to provide that feature. The research demonstrated that the studied models do indeed perform differently with various types of engineered features.

Due to their high predictive performance and flexibility, machine learning models are an appropriate and efficient tool for ecologists. However, implementing a machine learning model is not yet a trivial task and may seem intimidating to ecologists with no previous experience in this area. Here we provide a series of tips to help ecologists in implementing machine learning models. We focus on classification problems as many ecological studies aim to assign data into predefined classes such as ecological states or biological entities. Each of the nine tips identifies a common error, trap or challenge in developing machine learning models and provides recommendations to facilitate their use in ecological studies.

Machine learning techniques are effective for building predictive models because they identify patterns in large datasets. Development of a model for complex real-life problems often stop at the point of publication, proof of concept or when made accessible through some mode of deployment. However, a model in the medical domain risks becoming obsolete as patient demographics, systems and clinical practices change. The maintenance and monitoring of predictive model performance post-publication is crucial to enable their safe and effective long-term use. We will assess the infrastructure required to monitor the outputs of a machine learning algorithm, and present two scenarios with examples of monitoring and updates of models, firstly on a breast cancer prognosis model trained on public longitudinal data, and secondly on a neurodegenerative stratification algorithm that is currently being developed and tested in clinic.

Machine learning is a general-purpose technology holding promises for many interdisciplinary research problems. However, significant barriers exist in crossing disciplinary boundaries when most machine learning tools are developed in different areas separately. We present Pykale - a Python library for knowledge-aware machine learning on graphs, images, texts, and videos to enable and accelerate interdisciplinary research. We formulate new green machine learning guidelines based on standard software engineering practices and propose a novel pipeline-based application programming interface (API). PyKale focuses on leveraging knowledge from multiple sources for accurate and interpretable prediction, thus supporting multimodal learning and transfer learning (particularly domain adaptation) with latest deep learning and dimensionality reduction models. We build PyKale on PyTorch and leverage the rich PyTorch ecosystem. Our pipeline-based API design enforces standardization and minimalism, embracing green machine learning concepts via reducing repetitions and redundancy, reusing existing resources, and recycling learning models across areas. We demonstrate its interdisciplinary nature via examples in bioinformatics, knowledge graph, image/video recognition, and medical imaging.

Machine learning research has long focused on models rather than datasets, and prominent datasets are used for common ML tasks without regard to the breadth, difficulty, and faithfulness of the underlying problems. Neglecting the fundamental importance of data has given rise to inaccuracy, bias, and fragility in real-world applications, and research is hindered by saturation across existing dataset benchmarks. In response, we present DataPerf, a community-led benchmark suite for evaluating ML datasets and data-centric algorithms. We aim to foster innovation in data-centric AI through competition, comparability, and reproducibility. We enable the ML community to iterate on datasets, instead of just architectures, and we provide an open, online platform with multiple rounds of challenges to support this iterative development. The first iteration of DataPerf contains five benchmarks covering a wide spectrum of data-centric techniques, tasks, and modalities in vision, speech, acquisition, debugging, and diffusion prompting, and we support hosting new contributed benchmarks from the community. The benchmarks, online evaluation platform, and baseline implementations are open source, and the MLCommons Association will maintain DataPerf to ensure long-term benefits to academia and industry.

Machine learning research has advanced in multiple aspects, including model structures and learning methods. The effort to automate such research, known as AutoML, has also made significant progress. However, this progress has largely focused on the architecture of neural networks, where it has relied on sophisticated expert-designed layers as building blocks---or similarly restrictive search spaces. Our goal is to show that AutoML can go further: it is possible today to automatically discover complete machine learning algorithms just using basic mathematical operations as building blocks. We demonstrate this by introducing a novel framework that significantly reduces human bias through a generic search space. Despite the vastness of this space, evolutionary search can still discover two-layer neural networks trained by backpropagation. These simple neural networks can then be surpassed by evolving directly on tasks of interest, e.g. CIFAR-10 variants, where modern techniques emerge in the top algorithms, such as bilinear interactions, normalized gradients, and weight averaging. Moreover, evolution adapts algorithms to different task types: e.g., dropout-like techniques appear when little data is available. We believe these preliminary successes in discovering machine learning algorithms from scratch indicate a promising new direction for the field.

Machine learning is now used in many applications thanks to its ability to predict, generate, or discover patterns from large quantities of data. However, the process of collecting and transforming data for practical use is intricate. Even in today's digital era, where substantial data is generated daily, it is uncommon for it to be readily usable; most often, it necessitates meticulous manual data preparation. The haste in developing new models can frequently result in various shortcomings, potentially posing risks when deployed in real-world scenarios (eg social discrimination, critical failures), leading to the failure or substantial escalation of costs in AI-based projects. This chapter provides a comprehensive overview of established methodological tools, enriched by our practical experience, in the development of datasets for machine learning. Initially, we develop the tasks involved in dataset development and offer insights into their effective management (including requirements, design, implementation, evaluation, distribution, and maintenance). Then, we provide more details about the implementation process which includes data collection, transformation, and quality evaluation. Finally, we address practical considerations regarding dataset distribution and maintenance.

Machine learning (ML) holds great potential for accurately forecasting treatment outcomes over time, which could ultimately enable the adoption of more individualized treatment strategies in many practical applications. However, a significant challenge that has been largely overlooked by the ML literature on this topic is the presence of informative sampling in observational data. When instances are observed irregularly over time, sampling times are typically not random, but rather informative -- depending on the instance's characteristics, past outcomes, and administered treatments. In this work, we formalize informative sampling as a covariate shift problem and show that it can prohibit accurate estimation of treatment outcomes if not properly accounted for. To overcome this challenge, we present a general framework for learning treatment outcomes in the presence of informative sampling using inverse intensity-weighting, and propose a novel method, TESAR-CDE, that instantiates this framework using Neural CDEs. Using a simulation environment based on a clinical use case, we demonstrate the effectiveness of our approach in learning under informative sampling.

Machine learning classification problems are widespread in bioinformatics, but the technical knowledge required to perform model training, optimization, and inference can prevent researchers from utilizing this technology. This article presents an automated tool for machine learning classification problems to simplify the process of training models and producing results while providing informative visualizations and insights into the data. This tool supports both binary and multiclass classification problems, and it provides access to a variety of models and methods. Synthetic data can be generated within the interface to fill missing values, balance class labels, or generate entirely new datasets. It also provides support for feature evaluation and generates explainability scores to indicate which features influence the output the most. We present CLASSify, an open-source tool for simplifying the user experience of solving classification problems without the need for knowledge of machine learning.

Machine learning is the science of credit assignment: finding patterns in observations that predict the consequences of actions and help to improve future performance. Credit assignment is also required for human understanding of how the world works, not only for individuals navigating daily life, but also for academic professionals like historians who interpret the present in light of past events. Here I focus on the history of modern artificial intelligence (AI) which is dominated by artificial neural networks (NNs) and deep learning, both conceptually closer to the old field of cybernetics than to what's been called AI since 1956 (e.g., expert systems and logic programming). A modern history of AI will emphasize breakthroughs outside of the focus of traditional AI text books, in particular, mathematical foundations of today's NNs such as the chain rule (1676), the first NNs (linear regression, circa 1800), and the first working deep learners (1965-). From the perspective of 2022, I provide a timeline of the -- in hindsight -- most important relevant events in the history of NNs, deep learning, AI, computer science, and mathematics in general, crediting those who laid foundations of the field. The text contains numerous hyperlinks to relevant overview sites from my AI Blog. It supplements my previous deep learning survey (2015) which provides hundreds of additional references. Finally, to round it off, I'll put things in a broader historic context spanning the time since the Big Bang until when the universe will be many times older than it is now.

Historical materials are abundant. Yet, piecing together how human knowledge has evolved and spread both diachronically and synchronically remains a challenge that can so far only be very selectively addressed. The vast volume of materials precludes comprehensive studies, given the restricted number of human specialists. However, as large amounts of historical materials are now available in digital form there is a promising opportunity for AI-assisted historical analysis. In this work, we take a pivotal step towards analyzing vast historical corpora by employing innovative machine learning (ML) techniques, enabling in-depth historical insights on a grand scale. Our study centers on the evolution of knowledge within the `Sacrobosco Collection' -- a digitized collection of 359 early modern printed editions of textbooks on astronomy used at European universities between 1472 and 1650 -- roughly 76,000 pages, many of which contain astronomic, computational tables. An ML based analysis of these tables helps to unveil important facets of the spatio-temporal evolution of knowledge and innovation in the field of mathematical astronomy in the period, as taught at European universities.

Climate models have been key for assessing the impact of climate change and simulating future climate scenarios. The machine learning (ML) community has taken an increased interest in supporting climate scientists' efforts on various tasks such as climate model emulation, downscaling, and prediction tasks. Many of those tasks have been addressed on datasets created with single climate models. However, both the climate science and ML communities have suggested that to address those tasks at scale, we need large, consistent, and ML-ready climate model datasets. Here, we introduce ClimateSet, a dataset containing the inputs and outputs of 36 climate models from the Input4MIPs and CMIP6 archives. In addition, we provide a modular dataset pipeline for retrieving and preprocessing additional climate models and scenarios. We showcase the potential of our dataset by using it as a benchmark for ML-based climate model emulation. We gain new insights about the performance and generalization capabilities of the different ML models by analyzing their performance across different climate models. Furthermore, the dataset can be used to train an ML emulator on several climate models instead of just one. Such a "super emulator" can quickly project new climate change scenarios, complementing existing scenarios already provided to policymakers. We believe ClimateSet will create the basis needed for the ML community to tackle climate-related tasks at scale.

Weather radar is the primary tool used by forecasters to detect and warn for tornadoes in near-real time. In order to assist forecasters in warning the public, several algorithms have been developed to automatically detect tornadic signatures in weather radar observations. Recently, Machine Learning (ML) algorithms, which learn directly from large amounts of labeled data, have been shown to be highly effective for this purpose. Since tornadoes are extremely rare events within the corpus of all available radar observations, the selection and design of training datasets for ML applications is critical for the performance, robustness, and ultimate acceptance of ML algorithms. This study introduces a new benchmark dataset, TorNet to support development of ML algorithms in tornado detection and prediction. TorNet contains full-resolution, polarimetric, Level-II WSR-88D data sampled from 10 years of reported storm events. A number of ML baselines for tornado detection are developed and compared, including a novel deep learning (DL) architecture capable of processing raw radar imagery without the need for manual feature extraction required for existing ML algorithms. Despite not benefiting from manual feature engineering or other preprocessing, the DL model shows increased detection performance compared to non-DL and operational baselines. The TorNet dataset, as well as source code and model weights of the DL baseline trained in this work, are made freely available.

Data-driven modeling based on machine learning (ML) is showing enormous potential for weather forecasting. Rapid progress has been made with impressive results for some applications. The uptake of ML methods could be a game-changer for the incremental progress in traditional numerical weather prediction (NWP) known as the 'quiet revolution' of weather forecasting. The computational cost of running a forecast with standard NWP systems greatly hinders the improvements that can be made from increasing model resolution and ensemble sizes. An emerging new generation of ML models, developed using high-quality reanalysis datasets like ERA5 for training, allow forecasts that require much lower computational costs and that are highly-competitive in terms of accuracy. Here, we compare for the first time ML-generated forecasts with standard NWP-based forecasts in an operational-like context, initialized from the same initial conditions. Focusing on deterministic forecasts, we apply common forecast verification tools to assess to what extent a data-driven forecast produced with one of the recently developed ML models (PanguWeather) matches the quality and attributes of a forecast from one of the leading global NWP systems (the ECMWF IFS). The results are very promising, with comparable skill for both global metrics and extreme events, when verified against both the operational analysis and synoptic observations. Increasing forecast smoothness and bias drift with forecast lead time are identified as current drawbacks of ML-based forecasts. A new NWP paradigm is emerging relying on inference from ML models and state-of-the-art analysis and reanalysis datasets for forecast initialization and model training.

While machine-learned models are now routinely employed to facilitate astronomical inquiry, model inputs tend to be limited to a primary data source (namely images or time series) and, in the more advanced approaches, some metadata. Yet with the growing use of wide-field, multiplexed observational resources, individual sources of interest often have a broad range of observational modes available. Here we construct an astronomical multimodal dataset and propose AstroM^3, a self-supervised pre-training approach that enables a model to learn from multiple modalities simultaneously. Specifically, we extend the CLIP (Contrastive Language-Image Pretraining) model to a trimodal setting, allowing the integration of time-series photometry data, spectra, and astrophysical metadata. In a fine-tuning supervised setting, our results demonstrate that CLIP pre-training improves classification performance for time-series photometry, where accuracy increases from 84.6% to 91.5%. Furthermore, CLIP boosts classification accuracy by up to 12.6% when the availability of labeled data is limited, showing the effectiveness of leveraging larger corpora of unlabeled data. In addition to fine-tuned classification, we can use the trained model in other downstream tasks that are not explicitly contemplated during the construction of the self-supervised model. In particular we show the efficacy of using the learned embeddings for misclassifications identification, similarity search, and anomaly detection. One surprising highlight is the "rediscovery" of Mira subtypes and two Rotational variable subclasses using manifold learning and dimension reduction algorithm. To our knowledge this is the first construction of an n>2 mode model in astronomy. Extensions to n>3 modes is naturally anticipated with this approach.

Physics-based numerical models have been the bedrock of atmospheric sciences for decades, offering robust solutions but often at the cost of significant computational resources. Deep learning (DL) models have emerged as powerful tools in meteorology, capable of analyzing complex weather and climate data by learning intricate dependencies and providing rapid predictions once trained. While these models demonstrate promising performance in weather prediction, often surpassing traditional physics-based methods, they still face critical challenges. This paper presents a comprehensive survey of recent deep learning and foundation models for weather prediction. We propose a taxonomy to classify existing models based on their training paradigms: deterministic predictive learning, probabilistic generative learning, and pre-training and fine-tuning. For each paradigm, we delve into the underlying model architectures, address major challenges, offer key insights, and propose targeted directions for future research. Furthermore, we explore real-world applications of these methods and provide a curated summary of open-source code repositories and widely used datasets, aiming to bridge research advancements with practical implementations while fostering open and trustworthy scientific practices in adopting cutting-edge artificial intelligence for weather prediction. The related sources are available at https://github.com/JimengShi/ DL-Foundation-Models-Weather.

Apache Spark is a popular open-source platform for large-scale data processing that is well-suited for iterative machine learning tasks. In this paper we present MLlib, Spark's open-source distributed machine learning library. MLlib provides efficient functionality for a wide range of learning settings and includes several underlying statistical, optimization, and linear algebra primitives. Shipped with Spark, MLlib supports several languages and provides a high-level API that leverages Spark's rich ecosystem to simplify the development of end-to-end machine learning pipelines. MLlib has experienced a rapid growth due to its vibrant open-source community of over 140 contributors, and includes extensive documentation to support further growth and to let users quickly get up to speed.

Machine learning (ML) has become crucial in modern life, with growing interest from researchers and the public. Despite its potential, a significant entry barrier prevents widespread adoption, making it challenging for non-experts to understand and implement ML techniques. The increasing desire to leverage ML is counterbalanced by its technical complexity, creating a gap between potential and practical application. This work introduces asanAI, an offline-first, open-source, no-code machine learning toolkit designed for users of all skill levels. It allows individuals to design, debug, train, and test ML models directly in a web browser, eliminating the need for software installations and coding. The toolkit runs on any device with a modern web browser, including smartphones, and ensures user privacy through local computations while utilizing WebGL for enhanced GPU performance. Users can quickly experiment with neural networks and train custom models using various data sources, supported by intuitive visualizations of network structures and data flows. asanAI simplifies the teaching of ML concepts in educational settings and is released under an open-source MIT license, encouraging modifications. It also supports exporting models in industry-ready formats, empowering a diverse range of users to effectively learn and apply machine learning in their projects. The proposed toolkit is successfully utilized by researchers of ScaDS.AI to swiftly draft and test machine learning ideas, by trainers to effectively educate enthusiasts, and by teachers to introduce contemporary ML topics in classrooms with minimal effort and high clarity.

Machine learning has achieved remarkable success in many applications. However, existing studies are largely based on the closed-world assumption, which assumes that the environment is stationary, and the model is fixed once deployed. In many real-world applications, this fundamental and rather naive assumption may not hold because an open environment is complex, dynamic, and full of unknowns. In such cases, rejecting unknowns, discovering novelties, and then incrementally learning them, could enable models to be safe and evolve continually as biological systems do. This paper provides a holistic view of open-world machine learning by investigating unknown rejection, novel class discovery, and class-incremental learning in a unified paradigm. The challenges, principles, and limitations of current methodologies are discussed in detail. Finally, we discuss several potential directions for future research. This paper aims to provide a comprehensive introduction to the emerging open-world machine learning paradigm, to help researchers build more powerful AI systems in their respective fields, and to promote the development of artificial general intelligence.

Machine learning has become an essential tool in jet physics. Due to their complex, high-dimensional nature, jets can be explored holistically by neural networks in ways that are not possible manually. However, innovations in all areas of jet physics are proceeding in parallel. We show that specially constructed machine learning models trained for a specific jet classification task can improve the accuracy, precision, or speed of all other jet physics tasks. This is demonstrated by training on a particular multiclass generation and classification task and then using the learned representation for different generation and classification tasks, for datasets with a different (full) detector simulation, for jets from a different collision system (pp versus ep), for generative models, for likelihood ratio estimation, and for anomaly detection. We consider, our OmniLearn approach thus as a jet-physics foundation model. It is made publicly available for use in any area where state-of-the-art precision is required for analyses involving jets and their substructure.

Machine learning (ML) is a powerful tool for efficiently analyzing data, detecting patterns, and forecasting trends across various domains such as text, audio, and images. The availability of annotation tools to generate reliably annotated data is crucial for advances in ML applications. In the domain of geospatial tracks, the lack of such tools to annotate and validate data impedes rapid and accessible ML application development. This paper presents Track Annotation and Analytics with Continuous Knowledge Integration Tool (TAACKIT) to serve the critically important functions of annotating geospatial track data and validating ML models. We demonstrate an ML application use case in the air traffic domain to illustrate its data annotation and model evaluation power and quantify the annotation effort reduction.

Automated classification of metadata of research data by their discipline(s) of research can be used in scientometric research, by repository service providers, and in the context of research data aggregation services. Openly available metadata of the DataCite index for research data were used to compile a large training and evaluation set comprised of 609,524 records, which is published alongside this paper. These data allow to reproducibly assess classification approaches, such as tree-based models and neural networks. According to our experiments with 20 base classes (multi-label classification), multi-layer perceptron models perform best with a f1-macro score of 0.760 closely followed by Long Short-Term Memory models (f1-macro score of 0.755). A possible application of the trained classification models is the quantitative analysis of trends towards interdisciplinarity of digital scholarly output or the characterization of growth patterns of research data, stratified by discipline of research. Both applications perform at scale with the proposed models which are available for re-use.

Machine learning models always make a prediction, even when it is likely to be inaccurate. This behavior should be avoided in many decision support applications, where mistakes can have severe consequences. Albeit already studied in 1970, machine learning with rejection recently gained interest. This machine learning subfield enables machine learning models to abstain from making a prediction when likely to make a mistake. This survey aims to provide an overview on machine learning with rejection. We introduce the conditions leading to two types of rejection, ambiguity and novelty rejection, which we carefully formalize. Moreover, we review and categorize strategies to evaluate a model's predictive and rejective quality. Additionally, we define the existing architectures for models with rejection and describe the standard techniques for learning such models. Finally, we provide examples of relevant application domains and show how machine learning with rejection relates to other machine learning research areas.

In the field of language modeling, models augmented with retrieval components have emerged as a promising solution to address several challenges faced in the natural language processing (NLP) field, including knowledge grounding, interpretability, and scalability. Despite the primary focus on NLP, we posit that the paradigm of retrieval-enhancement can be extended to a broader spectrum of machine learning (ML) such as computer vision, time series prediction, and computational biology. Therefore, this work introduces a formal framework of this paradigm, Retrieval-Enhanced Machine Learning (REML), by synthesizing the literature in various domains in ML with consistent notations which is missing from the current literature. Also, we found that while a number of studies employ retrieval components to augment their models, there is a lack of integration with foundational Information Retrieval (IR) research. We bridge this gap between the seminal IR research and contemporary REML studies by investigating each component that comprises the REML framework. Ultimately, the goal of this work is to equip researchers across various disciplines with a comprehensive, formally structured framework of retrieval-enhanced models, thereby fostering interdisciplinary future research.

Nowadays, an important topic that is considered a lot is how to integrate Machine Learning(ML) to cloud resources management. In this study, our goal is to explore the most important cloud resources management issues that have been combined with ML and which present many promising results. To accomplish this, we used chronological charts based on some keywords that we considered important and tried to answer the question: is ML suitable for resources management problems in the cloud? Furthermore, a short discussion takes place on the data that are available and the open challenges on it. A big collection of researches is used to make sensible comparisons between the ML techniques that are used in the different kinds of cloud resources management fields and we propose the most suitable ML model for each field. 1

We present a conceptual framework, datamodeling, for analyzing the behavior of a model class in terms of the training data. For any fixed "target" example x, training set S, and learning algorithm, a datamodel is a parameterized function 2^S to R that for any subset of S' subset S -- using only information about which examples of S are contained in S' -- predicts the outcome of training a model on S' and evaluating on x. Despite the potential complexity of the underlying process being approximated (e.g., end-to-end training and evaluation of deep neural networks), we show that even simple linear datamodels can successfully predict model outputs. We then demonstrate that datamodels give rise to a variety of applications, such as: accurately predicting the effect of dataset counterfactuals; identifying brittle predictions; finding semantically similar examples; quantifying train-test leakage; and embedding data into a well-behaved and feature-rich representation space. Data for this paper (including pre-computed datamodels as well as raw predictions from four million trained deep neural networks) is available at https://github.com/MadryLab/datamodels-data .

The use of machine learning (ML) based techniques has become increasingly popular in the field of bioacoustics over the last years. Fundamental requirements for the successful application of ML based techniques are curated, agreed upon, high-quality datasets and benchmark tasks to be learned on a given dataset. However, the field of bioacoustics so far lacks such public benchmarks which cover multiple tasks and species to measure the performance of ML techniques in a controlled and standardized way and that allows for benchmarking newly proposed techniques to existing ones. Here, we propose BEANS (the BEnchmark of ANimal Sounds), a collection of bioacoustics tasks and public datasets, specifically designed to measure the performance of machine learning algorithms in the field of bioacoustics. The benchmark proposed here consists of two common tasks in bioacoustics: classification and detection. It includes 12 datasets covering various species, including birds, land and marine mammals, anurans, and insects. In addition to the datasets, we also present the performance of a set of standard ML methods as the baseline for task performance. The benchmark and baseline code is made publicly available at https://github.com/earthspecies/beans in the hope of establishing a new standard dataset for ML-based bioacoustic research.

Trained machine learning models are increasingly used to perform high-impact tasks in areas such as law enforcement, medicine, education, and employment. In order to clarify the intended use cases of machine learning models and minimize their usage in contexts for which they are not well suited, we recommend that released models be accompanied by documentation detailing their performance characteristics. In this paper, we propose a framework that we call model cards, to encourage such transparent model reporting. Model cards are short documents accompanying trained machine learning models that provide benchmarked evaluation in a variety of conditions, such as across different cultural, demographic, or phenotypic groups (e.g., race, geographic location, sex, Fitzpatrick skin type) and intersectional groups (e.g., age and race, or sex and Fitzpatrick skin type) that are relevant to the intended application domains. Model cards also disclose the context in which models are intended to be used, details of the performance evaluation procedures, and other relevant information. While we focus primarily on human-centered machine learning models in the application fields of computer vision and natural language processing, this framework can be used to document any trained machine learning model. To solidify the concept, we provide cards for two supervised models: One trained to detect smiling faces in images, and one trained to detect toxic comments in text. We propose model cards as a step towards the responsible democratization of machine learning and related AI technology, increasing transparency into how well AI technology works. We hope this work encourages those releasing trained machine learning models to accompany model releases with similar detailed evaluation numbers and other relevant documentation.

Keeping track of all relevant recent publications and experimental results for a research area is a challenging task. Prior work has demonstrated the efficacy of information extraction models in various scientific areas. Recently, several datasets have been released for the yet understudied materials science domain. However, these datasets focus on sub-problems such as parsing synthesis procedures or on sub-domains, e.g., solid oxide fuel cells. In this resource paper, we present MuLMS, a new dataset of 50 open-access articles, spanning seven sub-domains of materials science. The corpus has been annotated by domain experts with several layers ranging from named entities over relations to frame structures. We present competitive neural models for all tasks and demonstrate that multi-task training with existing related resources leads to benefits.

Science progresses by iteratively advancing and correcting humanity's understanding of the world. In machine learning (ML) research, rapid advancements have led to an explosion of publications, but have also led to misleading, incorrect, flawed or perhaps even fraudulent studies being accepted and sometimes highlighted at ML conferences due to the fallibility of peer review. While such mistakes are understandable, ML conferences do not offer robust processes to help the field systematically correct when such errors are made. This position paper argues that ML conferences should establish a dedicated "Refutations and Critiques" (R&C) Track. This R&C Track would provide a high-profile, reputable platform to support vital research that critically challenges prior research, thereby fostering a dynamic self-correcting research ecosystem. We discuss key considerations including track design, review principles, potential pitfalls, and provide an illustrative example submission concerning a recent ICLR 2025 Oral. We conclude that ML conferences should create official, reputable mechanisms to help ML research self-correct.

This paper introduces a high resolution, machine learning-ready heliophysics dataset derived from NASA's Solar Dynamics Observatory (SDO), specifically designed to advance machine learning (ML) applications in solar physics and space weather forecasting. The dataset includes processed imagery from the Atmospheric Imaging Assembly (AIA) and Helioseismic and Magnetic Imager (HMI), spanning a solar cycle from May 2010 to July 2024. To ensure suitability for ML tasks, the data has been preprocessed, including correction of spacecraft roll angles, orbital adjustments, exposure normalization, and degradation compensation. We also provide auxiliary application benchmark datasets complementing the core SDO dataset. These provide benchmark applications for central heliophysics and space weather tasks such as active region segmentation, active region emergence forecasting, coronal field extrapolation, solar flare prediction, solar EUV spectra prediction, and solar wind speed estimation. By establishing a unified, standardized data collection, this dataset aims to facilitate benchmarking, enhance reproducibility, and accelerate the development of AI-driven models for critical space weather prediction tasks, bridging gaps between solar physics, machine learning, and operational forecasting.

Machine unlearning -- efficiently removing the effect of a small "forget set" of training data on a pre-trained machine learning model -- has recently attracted significant research interest. Despite this interest, however, recent work shows that existing machine unlearning techniques do not hold up to thorough evaluation in non-convex settings. In this work, we introduce a new machine unlearning technique that exhibits strong empirical performance even in such challenging settings. Our starting point is the perspective that the goal of unlearning is to produce a model whose outputs are statistically indistinguishable from those of a model re-trained on all but the forget set. This perspective naturally suggests a reduction from the unlearning problem to that of data attribution, where the goal is to predict the effect of changing the training set on a model's outputs. Thus motivated, we propose the following meta-algorithm, which we call Datamodel Matching (DMM): given a trained model, we (a) use data attribution to predict the output of the model if it were re-trained on all but the forget set points; then (b) fine-tune the pre-trained model to match these predicted outputs. In a simple convex setting, we show how this approach provably outperforms a variety of iterative unlearning algorithms. Empirically, we use a combination of existing evaluations and a new metric based on the KL-divergence to show that even in non-convex settings, DMM achieves strong unlearning performance relative to existing algorithms. An added benefit of DMM is that it is a meta-algorithm, in the sense that future advances in data attribution translate directly into better unlearning algorithms, pointing to a clear direction for future progress in unlearning.

Fine-tuning pre-trained language models (PLMs), e.g., SciBERT, generally requires large numbers of annotated data to achieve state-of-the-art performance on a range of NLP tasks in the scientific domain. However, obtaining the fine-tune data for scientific NLP task is still challenging and expensive. Inspired by recent advancement in prompt learning, in this paper, we propose the Mix Prompt Tuning (MPT), which is a semi-supervised method to alleviate the dependence on annotated data and improve the performance of multi-granularity academic function recognition tasks with a small number of labeled examples. Specifically, the proposed method provides multi-perspective representations by combining manual prompt templates with automatically learned continuous prompt templates to help the given academic function recognition task take full advantage of knowledge in PLMs. Based on these prompt templates and the fine-tuned PLM, a large number of pseudo labels are assigned to the unlabeled examples. Finally, we fine-tune the PLM using the pseudo training set. We evaluate our method on three academic function recognition tasks of different granularity including the citation function, the abstract sentence function, and the keyword function, with datasets from computer science domain and biomedical domain. Extensive experiments demonstrate the effectiveness of our method and statistically significant improvements against strong baselines. In particular, it achieves an average increase of 5% in Macro-F1 score compared with fine-tuning, and 6% in Macro-F1 score compared with other semi-supervised method under low-resource settings. In addition, MPT is a general method that can be easily applied to other low-resource scientific classification tasks.

Automated machine learning (AutoML) is the sub-field of machine learning that aims at automating, to some extend, all stages of the design of a machine learning system. In the context of supervised learning, AutoML is concerned with feature extraction, pre processing, model design and post processing. Major contributions and achievements in AutoML have been taking place during the recent decade. We are therefore in perfect timing to look back and realize what we have learned. This chapter aims to summarize the main findings in the early years of AutoML. More specifically, in this chapter an introduction to AutoML for supervised learning is provided and an historical review of progress in this field is presented. Likewise, the main paradigms of AutoML are described and research opportunities are outlined.

Artificial intelligence (AI) has achieved astonishing successes in many domains, especially with the recent breakthroughs in the development of foundational large models. These large models, leveraging their extensive training data, provide versatile solutions for a wide range of downstream tasks. However, as modern datasets become increasingly diverse and complex, the development of large AI models faces two major challenges: (1) the enormous consumption of computational resources and deployment difficulties, and (2) the difficulty in fitting heterogeneous and complex data, which limits the usability of the models. Mixture of Experts (MoE) models has recently attracted much attention in addressing these challenges, by dynamically selecting and activating the most relevant sub-models to process input data. It has been shown that MoEs can significantly improve model performance and efficiency with fewer resources, particularly excelling in handling large-scale, multimodal data. Given the tremendous potential MoE has demonstrated across various domains, it is urgent to provide a comprehensive summary of recent advancements of MoEs in many important fields. Existing surveys on MoE have their limitations, e.g., being outdated or lacking discussion on certain key areas, and we aim to address these gaps. In this paper, we first introduce the basic design of MoE, including gating functions, expert networks, routing mechanisms, training strategies, and system design. We then explore the algorithm design of MoE in important machine learning paradigms such as continual learning, meta-learning, multi-task learning, and reinforcement learning. Additionally, we summarize theoretical studies aimed at understanding MoE and review its applications in computer vision and natural language processing. Finally, we discuss promising future research directions.

Applying DevOps practices to machine learning system is termed as MLOps and machine learning systems evolve on new data unlike traditional systems on requirements. The objective of MLOps is to establish a connection between different open-source tools to construct a pipeline that can automatically perform steps to construct a dataset, train the machine learning model and deploy the model to the production as well as store different versions of model and dataset. Benefits of MLOps is to make sure the fast delivery of the new trained models to the production to have accurate results. Furthermore, MLOps practice impacts the overall quality of the software products and is completely dependent on open-source tools and selection of relevant open-source tools is considered as challenged while a generalized method to select an appropriate open-source tools is desirable. In this paper, we present a framework for recommendation system that processes the contextual information (e.g., nature of data, type of the data) of the machine learning project and recommends a relevant toolchain (tech-stack) for the operationalization of machine learning systems. To check the applicability of the proposed framework, four different approaches i.e., rule-based, random forest, decision trees and k-nearest neighbors were investigated where precision, recall and f-score is measured, the random forest out classed other approaches with highest f-score value of 0.66.

Machine learning especially deep neural networks have achieved great success but many of them often rely on a number of labeled samples for supervision. As sufficient labeled training data are not always ready due to e.g., continuously emerging prediction targets and costly sample annotation in real world applications, machine learning with sample shortage is now being widely investigated. Among all these studies, many prefer to utilize auxiliary information including those in the form of Knowledge Graph (KG) to reduce the reliance on labeled samples. In this survey, we have comprehensively reviewed over 90 papers about KG-aware research for two major sample shortage settings -- zero-shot learning (ZSL) where some classes to be predicted have no labeled samples, and few-shot learning (FSL) where some classes to be predicted have only a small number of labeled samples that are available. We first introduce KGs used in ZSL and FSL as well as their construction methods, and then systematically categorize and summarize KG-aware ZSL and FSL methods, dividing them into different paradigms such as the mapping-based, the data augmentation, the propagation-based and the optimization-based. We next present different applications, including not only KG augmented prediction tasks such as image classification, question answering, text classification and knowledge extraction, but also KG completion tasks, and some typical evaluation resources for each task. We eventually discuss some challenges and open problems from different perspectives.

Scientific research faces high costs and inefficiencies with traditional methods, but the rise of deep learning and large language models (LLMs) offers innovative solutions. This survey reviews LLM applications across scientific fields such as biology, medicine, chemistry, and meteorology, underscoring their role in advancing research. However, the continuous expansion of model size has led to significant memory demands, hindering further development and application of LLMs for science. To address this, we review memory-efficient training techniques for LLMs based on the transformer architecture, including distributed training, mixed precision training, and gradient checkpointing. Using AlphaFold 2 as an example, we demonstrate how tailored memory optimization methods can reduce storage needs while preserving prediction accuracy. We also discuss the challenges of memory optimization in practice and potential future directions, hoping to provide valuable insights for researchers and engineers.

Machine Learning for Software Engineering (ML4SE) is an actively growing research area that focuses on methods that help programmers in their work. In order to apply the developed methods in practice, they need to achieve reasonable quality in order to help rather than distract developers. While the development of new approaches to code representation and data collection improves the overall quality of the models, it does not take into account the information that we can get from the project at hand. In this work, we investigate how the model's quality can be improved if we target a specific project. We develop a framework to assess quality improvements that models can get after fine-tuning for the method name prediction task on a particular project. We evaluate three models of different complexity and compare their quality in three settings: trained on a large dataset of Java projects, further fine-tuned on the data from a particular project, and trained from scratch on this data. We show that per-project fine-tuning can greatly improve the models' quality as they capture the project's domain and naming conventions. We open-source the tool we used for data collection, as well as the code to run the experiments: https://zenodo.org/record/6040745.

The cycle of scientific discovery is frequently bottlenecked by the slow, manual creation of software to support computational experiments. To address this, we present an AI system that creates expert-level scientific software whose goal is to maximize a quality metric. The system uses a Large Language Model (LLM) and Tree Search (TS) to systematically improve the quality metric and intelligently navigate the large space of possible solutions. The system achieves expert-level results when it explores and integrates complex research ideas from external sources. The effectiveness of tree search is demonstrated across a wide range of benchmarks. In bioinformatics, it discovered 40 novel methods for single-cell data analysis that outperformed the top human-developed methods on a public leaderboard. In epidemiology, it generated 14 models that outperformed the CDC ensemble and all other individual models for forecasting COVID-19 hospitalizations. Our method also produced state-of-the-art software for geospatial analysis, neural activity prediction in zebrafish, time series forecasting and numerical solution of integrals. By devising and implementing novel solutions to diverse tasks, the system represents a significant step towards accelerating scientific progress.

High-precision modeling of systems is one of the main areas of industrial data analysis. Models of systems, their digital twins, are used to predict their behavior under various conditions. We have developed several models of a storage system using machine learning-based generative models. The system consists of several components: hard disk drive (HDD) and solid-state drive (SSD) storage pools with different RAID schemes and cache. Each storage component is represented by a probabilistic model that describes the probability distribution of the component performance in terms of IOPS and latency, depending on their configuration and external data load parameters. The results of the experiments demonstrate the errors of 4-10 % for IOPS and 3-16 % for latency predictions depending on the components and models of the system. The predictions show up to 0.99 Pearson correlation with Little's law, which can be used for unsupervised reliability checks of the models. In addition, we present novel data sets that can be used for benchmarking regression algorithms, conditional generative models, and uncertainty estimation methods in machine learning.

Machine learning based surrogate models offer researchers powerful tools for accelerating simulation-based workflows. However, as standard datasets in this space often cover small classes of physical behavior, it can be difficult to evaluate the efficacy of new approaches. To address this gap, we introduce the Well: a large-scale collection of datasets containing numerical simulations of a wide variety of spatiotemporal physical systems. The Well draws from domain experts and numerical software developers to provide 15TB of data across 16 datasets covering diverse domains such as biological systems, fluid dynamics, acoustic scattering, as well as magneto-hydrodynamic simulations of extra-galactic fluids or supernova explosions. These datasets can be used individually or as part of a broader benchmark suite. To facilitate usage of the Well, we provide a unified PyTorch interface for training and evaluating models. We demonstrate the function of this library by introducing example baselines that highlight the new challenges posed by the complex dynamics of the Well. The code and data is available at https://github.com/PolymathicAI/the_well.

Classification algorithms have recently found applications in computational physics for the selection of numerical methods or models adapted to the environment and the state of the physical system. For such classification tasks, labeled training data come from numerical simulations and generally correspond to physical fields discretized on a mesh. Three challenging difficulties arise: the lack of training data, their high dimensionality, and the non-applicability of common data augmentation techniques to physics data. This article introduces two algorithms to address these issues, one for dimensionality reduction via feature selection, and one for data augmentation. These algorithms are combined with a wide variety of classifiers for their evaluation. When combined with a stacking ensemble made of six multilayer perceptrons and a ridge logistic regression, they enable reaching an accuracy of 90% on our classification problem for nonlinear structural mechanics.

With the booming demand for machine learning applications, it has been recognized that the number of knowledgeable data scientists can not scale with the growing data volumes and application needs in our digital world. In response to this demand, several automated machine learning (AutoML) frameworks have been developed to fill the gap of human expertise by automating the process of building machine learning pipelines. Each framework comes with different heuristics-based design decisions. In this study, we present a comprehensive evaluation and comparison of the performance characteristics of six popular AutoML frameworks, namely, AutoWeka, AutoSKlearn, TPOT, Recipe, ATM, and SmartML, across 100 data sets from established AutoML benchmark suites. Our experimental evaluation considers different aspects for its comparison, including the performance impact of several design decisions, including time budget, size of search space, meta-learning, and ensemble construction. The results of our study reveal various interesting insights that can significantly guide and impact the design of AutoML frameworks.

Numerical approximations of partial differential equations (PDEs) are routinely employed to formulate the solution of physics, engineering and mathematical problems involving functions of several variables, such as the propagation of heat or sound, fluid flow, elasticity, electrostatics, electrodynamics, and more. While this has led to solving many complex phenomena, there are some limitations. Conventional approaches such as Finite Element Methods (FEMs) and Finite Differential Methods (FDMs) require considerable time and are computationally expensive. In contrast, data driven machine learning-based methods such as neural networks provide a faster, fairly accurate alternative, and have certain advantages such as discretization invariance and resolution invariance. This article aims to provide a comprehensive insight into how data-driven approaches can complement conventional techniques to solve engineering and physics problems, while also noting some of the major pitfalls of machine learning-based approaches. Furthermore, we highlight, a novel and fast machine learning-based approach (~1000x) to learning the solution operator of a PDE operator learning. We will note how these new computational approaches can bring immense advantages in tackling many problems in fundamental and applied physics.

To enable automatic disassembly of different product types with uncertain conditions and degrees of wear in remanufacturing, agile production systems that can adapt dynamically to changing requirements are needed. Machine learning algorithms can be employed due to their generalization capabilities of learning from various types and variants of products. However, in reality, datasets with a diversity of samples that can be used to train models are difficult to obtain in the initial period. This may cause bad performances when the system tries to adapt to new unseen input data in the future. In order to generate large datasets for different learning purposes, in our project, we present a Blender add-on named MotorFactory to generate customized mesh models of various motor instances. MotorFactory allows to create mesh models which, complemented with additional add-ons, can be further used to create synthetic RGB images, depth images, normal images, segmentation ground truth masks, and 3D point cloud datasets with point-wise semantic labels. The created synthetic datasets may be used for various tasks including motor type classification, object detection for decentralized material transfer tasks, part segmentation for disassembly and handling tasks, or even reinforcement learning-based robotics control or view-planning.

With the expansion of data availability, machine learning (ML) has achieved remarkable breakthroughs in both academia and industry. However, imbalanced data distributions are prevalent in various types of raw data and severely hinder the performance of ML by biasing the decision-making processes. To deepen the understanding of imbalanced data and facilitate the related research and applications, this survey systematically analyzes various real-world data formats and concludes existing researches for different data formats into four distinct categories: data re-balancing, feature representation, training strategy, and ensemble learning. This structured analysis helps researchers comprehensively understand the pervasive nature of imbalance across diverse data formats, thereby paving a clearer path toward achieving specific research goals. We provide an overview of relevant open-source libraries, spotlight current challenges, and offer novel insights aimed at fostering future advancements in this critical area of study.

We propose a deep learning methodology for multivariate regression that is based on pattern recognition that triggers fast learning over sensor data. We used a conversion of sensors-to-image which enables us to take advantage of Computer Vision architectures and training processes. In addition to this data preparation methodology, we explore the use of state-of-the-art architectures to generate regression outputs to predict agricultural crop continuous yield information. Finally, we compare with some of the top models reported in MLCAS2021. We found that using a straightforward training process, we were able to accomplish an MAE of 4.394, RMSE of 5.945, and R^2 of 0.861.

Humans can learn a variety of concepts and skills incrementally over the course of their lives while exhibiting many desirable properties, such as continual learning without forgetting, forward transfer and backward transfer of knowledge, and learning a new concept or task with only a few examples. Several lines of machine learning research, such as lifelong machine learning, few-shot learning, and transfer learning attempt to capture these properties. However, most previous approaches can only demonstrate subsets of these properties, often by different complex mechanisms. In this work, we propose a simple yet powerful unified deep learning framework that supports almost all of these properties and approaches through one central mechanism. Experiments on toy examples support our claims. We also draw connections between many peculiarities of human learning (such as memory loss and "rain man") and our framework. As academics, we often lack resources required to build and train, deep neural networks with billions of parameters on hundreds of TPUs. Thus, while our framework is still conceptual, and our experiment results are surely not SOTA, we hope that this unified lifelong learning framework inspires new work towards large-scale experiments and understanding human learning in general. This paper is summarized in two short YouTube videos: https://youtu.be/gCuUyGETbTU (part 1) and https://youtu.be/XsaGI01b-1o (part 2).

Standard infinite-width limits of neural networks sacrifice the ability for intermediate layers to learn representations from data. Recent work (A theory of representation learning gives a deep generalisation of kernel methods, Yang et al. 2023) modified the Neural Network Gaussian Process (NNGP) limit of Bayesian neural networks so that representation learning is retained. Furthermore, they found that applying this modified limit to a deep Gaussian process gives a practical learning algorithm which they dubbed the deep kernel machine (DKM). However, they only considered the simplest possible setting: regression in small, fully connected networks with e.g. 10 input features. Here, we introduce convolutional deep kernel machines. This required us to develop a novel inter-domain inducing point approximation, as well as introducing and experimentally assessing a number of techniques not previously seen in DKMs, including analogues to batch normalisation, different likelihoods, and different types of top-layer. The resulting model trains in roughly 77 GPU hours, achieving around 99% test accuracy on MNIST, 72% on CIFAR-100, and 92.7% on CIFAR-10, which is SOTA for kernel methods.

The final goal of all industrial machine learning (ML) projects is to develop ML products and rapidly bring them into production. However, it is highly challenging to automate and operationalize ML products and thus many ML endeavors fail to deliver on their expectations. The paradigm of Machine Learning Operations (MLOps) addresses this issue. MLOps includes several aspects, such as best practices, sets of concepts, and development culture. However, MLOps is still a vague term and its consequences for researchers and professionals are ambiguous. To address this gap, we conduct mixed-method research, including a literature review, a tool review, and expert interviews. As a result of these investigations, we provide an aggregated overview of the necessary principles, components, and roles, as well as the associated architecture and workflows. Furthermore, we furnish a definition of MLOps and highlight open challenges in the field. Finally, this work provides guidance for ML researchers and practitioners who want to automate and operate their ML products with a designated set of technologies.

Automating machine learning has achieved remarkable technological developments in recent years, and building an automated machine learning pipeline is now an essential task. The model ensemble is the technique of combining multiple models to get a better and more robust model. However, existing automated machine learning tends to be simplistic in handling the model ensemble, where the ensemble strategy is fixed, such as stacked generalization. There have been many techniques on different ensemble methods, especially ensemble selection, and the fixed ensemble strategy limits the upper limit of the model's performance. In this article, we present a novel framework for automated machine learning. Our framework incorporates advances in dynamic ensemble selection, and to our best knowledge, our approach is the first in the field of AutoML to search and optimize ensemble strategies. In the comparison experiments, our method outperforms the state-of-the-art automated machine learning frameworks with the same CPU time in 42 classification datasets from the OpenML platform. Ablation experiments on our framework validate the effectiveness of our proposed method.

Interpretability in machine learning (ML) is crucial for high stakes decisions and troubleshooting. In this work, we provide fundamental principles for interpretable ML, and dispel common misunderstandings that dilute the importance of this crucial topic. We also identify 10 technical challenge areas in interpretable machine learning and provide history and background on each problem. Some of these problems are classically important, and some are recent problems that have arisen in the last few years. These problems are: (1) Optimizing sparse logical models such as decision trees; (2) Optimization of scoring systems; (3) Placing constraints into generalized additive models to encourage sparsity and better interpretability; (4) Modern case-based reasoning, including neural networks and matching for causal inference; (5) Complete supervised disentanglement of neural networks; (6) Complete or even partial unsupervised disentanglement of neural networks; (7) Dimensionality reduction for data visualization; (8) Machine learning models that can incorporate physics and other generative or causal constraints; (9) Characterization of the "Rashomon set" of good models; and (10) Interpretable reinforcement learning. This survey is suitable as a starting point for statisticians and computer scientists interested in working in interpretable machine learning.

We investigate the predictability of large language model (LLM) capabilities: given records of past experiments using different model families, numbers of parameters, tasks, and numbers of in-context examples, can we accurately predict LLM performance on new experiment configurations? Answering this question has practical implications for LLM users (e.g., deciding which models to try), developers (e.g., prioritizing evaluation on representative tasks), and the research community (e.g., identifying hard-to-predict capabilities that warrant further investigation). We study the performance prediction problem on experiment records from BIG-bench. On a random train-test split, an MLP-based predictor achieves an R^2 score greater than 95%, indicating the presence of learnable patterns within the experiment records. We then formulate the problem of searching for "small-bench," an informative subset of BIG-bench tasks from which the performance on the full set can be maximally recovered. We find a subset as informative as BIG-bench Hard for evaluating new model families, while being 3times smaller. Additionally, we find competitive subsets by clustering task representations learned by our MLP-based predictor and selecting tasks close to cluster centroids, highlighting the importance of task diversity in constructing "small-bench."

We study the effectiveness of Feature Density (FD) using different linguistically-backed feature preprocessing methods in order to estimate dataset complexity, which in turn is used to comparatively estimate the potential performance of machine learning (ML) classifiers prior to any training. We hypothesise that estimating dataset complexity allows for the reduction of the number of required experiments iterations. This way we can optimize the resource-intensive training of ML models which is becoming a serious issue due to the increases in available dataset sizes and the ever rising popularity of models based on Deep Neural Networks (DNN). The problem of constantly increasing needs for more powerful computational resources is also affecting the environment due to alarmingly-growing amount of CO2 emissions caused by training of large-scale ML models. The research was conducted on multiple datasets, including popular datasets, such as Yelp business review dataset used for training typical sentiment analysis models, as well as more recent datasets trying to tackle the problem of cyberbullying, which, being a serious social problem, is also a much more sophisticated problem form the point of view of linguistic representation. We use cyberbullying datasets collected for multiple languages, namely English, Japanese and Polish. The difference in linguistic complexity of datasets allows us to additionally discuss the efficacy of linguistically-backed word preprocessing.

Modern machine learning (ML) has grown into a tightly coupled, full-stack ecosystem that combines hardware, software, network, and applications. Many users rely on cloud providers for elastic, isolated, and cost-efficient resources. Unfortunately, these platforms as a service use virtualization, which means operators have little insight into the users' workloads. This hinders resource optimizations by the operator, which is essential to ensure cost efficiency and minimize execution time. In this paper, we argue that workload knowledge is unnecessary for system-level optimization. We propose Reveal, which takes a hardware-centric approach, relying only on hardware signals - fully accessible by operators. Using low-level signals collected from the system, Reveal detects anomalies through an unsupervised learning pipeline. The pipeline is developed by analyzing over 30 popular ML models on various hardware platforms, ensuring adaptability to emerging workloads and unknown deployment patterns. Using Reveal, we successfully identified both network and system configuration issues, accelerating the DeepSeek model by 5.97%.

Foundation models are redefining how AI systems are built. Practitioners now follow a standard procedure to build their machine learning solutions: from a pre-trained foundation model, they fine-tune the weights on the target task of interest. So, the Internet is swarmed by a handful of foundation models fine-tuned on many diverse tasks: these individual fine-tunings exist in isolation without benefiting from each other. In our opinion, this is a missed opportunity, as these specialized models contain rich and diverse features. In this paper, we thus propose model ratatouille, a new strategy to recycle the multiple fine-tunings of the same foundation model on diverse auxiliary tasks. Specifically, we repurpose these auxiliary weights as initializations for multiple parallel fine-tunings on the target task; then, we average all fine-tuned weights to obtain the final model. This recycling strategy aims at maximizing the diversity in weights by leveraging the diversity in auxiliary tasks. Empirically, it improves the state of the art on the reference DomainBed benchmark for out-of-distribution generalization. Looking forward, this work contributes to the emerging paradigm of updatable machine learning where, akin to open-source software development, the community collaborates to reliably update machine learning models.

We present a scientific reasoning foundation model that aligns natural language with heterogeneous scientific representations. The model is pretrained on a 206B-token corpus spanning scientific text, pure sequences, and sequence-text pairs, then aligned via SFT on 40M instructions, annealed cold-start bootstrapping to elicit long-form chain-of-thought, and reinforcement learning with task-specific reward shaping, which instills deliberate scientific reasoning. It supports four capability families, covering up to 103 tasks across workflows: (i) faithful translation between text and scientific formats, (ii) text/knowledge extraction, (iii) property prediction, (iv) property classification, (v) unconditional and conditional sequence generation and design. Compared with specialist systems, our approach broadens instruction coverage, improves cross-domain generalization, and enhances fidelity. We detail data curation and training and show that cross-discipline learning strengthens transfer and downstream reliability. The model, instruct tuning datasets and the evaluation code are open-sourced at https://huggingface.co/SciReason and https://github.com/open-sciencelab/SciReason.

In recent years, a lot of technological advances in computer science have aided software programmers to create innovative and real-time user-friendly software. With the creation of the software and the urging interest of people to learn to write software, there is a large collection of source codes that can be found on the web, also known as Big Code, which can be used as a source of data for driving the machine learning applications tending to solve certain software engineering problems. In this paper, we present COFO, a dataset consisting of 809 classes/problems with a total of 369K source codes written in C, C++, Java, and Python programming languages, along with other metadata such as code tags, problem specification, and input-output specifications. COFO has been scraped from the openly available Codeforces website using a selenium-beautifulsoup-python based scraper. We envision that this dataset can be useful for solving machine learning-based problems like program classification/recognition, tagging, predicting program properties, and code comprehension.

The key components of machine learning are data samples for training, model for learning patterns, and loss function for optimizing accuracy. Analogously, unlearning can potentially be achieved through anti-data samples (or anti-samples), unlearning method, and reversed loss function. While prior research has explored unlearning methods and reversed loss functions, the potential of anti-samples remains largely untapped. In this paper, we introduce UnSTAR: Unlearning with Self-Taught Anti-Sample Reasoning for large language models (LLMs). Our contributions are threefold; first, we propose a novel concept of anti-sample-induced unlearning; second, we generate anti-samples by leveraging misleading rationales, which help reverse learned associations and accelerate the unlearning process; and third, we enable fine-grained targeted unlearning, allowing for the selective removal of specific associations without impacting related knowledge - something not achievable by previous works. Results demonstrate that anti-samples offer an efficient, targeted unlearning strategy for LLMs, opening new avenues for privacy-preserving machine learning and model modification.

Machine Learning (ML) has the potential to revolutionise the field of automotive aerodynamics, enabling split-second flow predictions early in the design process. However, the lack of open-source training data for realistic road cars, using high-fidelity CFD methods, represents a barrier to their development. To address this, a high-fidelity open-source (CC-BY-SA) public dataset for automotive aerodynamics has been generated, based on 500 parametrically morphed variants of the widely-used DrivAer notchback generic vehicle. Mesh generation and scale-resolving CFD was executed using consistent and validated automatic workflows representative of the industrial state-of-the-art. Geometries and rich aerodynamic data are published in open-source formats. To our knowledge, this is the first large, public-domain dataset for complex automotive configurations generated using high-fidelity CFD.

The abilities to perceive, learn, and use generalities, similarities, classes, i.e., semantic memory (SM), is central to cognition. Machine learning (ML), neural network, and AI research has been primarily driven by tasks requiring such abilities. However, another central facet of cognition, single-trial formation of permanent memories of experiences, i.e., episodic memory (EM), has had relatively little focus. Only recently has EM-like functionality been added to Deep Learning (DL) models, e.g., Neural Turing Machine, Memory Networks. However, in these cases: a) EM is implemented as a separate module, which entails substantial data movement (and so, time and power) between the DL net itself and EM; and b) individual items are stored localistically within the EM, precluding realizing the exponential representational efficiency of distributed over localist coding. We describe Sparsey, an unsupervised, hierarchical, spatial/spatiotemporal associative memory model differing fundamentally from mainstream ML models, most crucially, in its use of sparse distributed representations (SDRs), or, cell assemblies, which admits an extremely efficient, single-trial learning algorithm that maps input similarity into code space similarity (measured as intersection). SDRs of individual inputs are stored in superposition and because similarity is preserved, the patterns of intersections over the assigned codes reflect the similarity, i.e., statistical, structure, of all orders, not simply pairwise, over the inputs. Thus, SM, i.e., a generative model, is built as a computationally free side effect of the act of storing episodic memory traces of individual inputs, either spatial patterns or sequences. We report initial results on MNIST and on the Weizmann video event recognition benchmarks. While we have not yet attained SOTA class accuracy, learning takes only minutes on a single CPU.

In the modern world, technology is at its peak. Different avenues in programming and technology have been explored for data analysis, automation, and robotics. Machine learning is key to optimize data analysis, make accurate predictions, and hasten/improve existing functions. Thus, presently, the field of machine learning in artificial intelligence is being developed and its uses in varying fields are being explored. One field in which its uses stand out is that of microbial biosynthesis. In this paper, a comprehensive overview of the differing machine learning programs used in biosynthesis is provided, alongside brief descriptions of the fields of machine learning and microbial biosynthesis separately. This information includes past trends, modern developments, future improvements, explanations of processes, and current problems they face. Thus, this paper's main contribution is to distill developments in, and provide a holistic explanation of, 2 key fields and their applicability to improve industry/research. It also highlights challenges and research directions, acting to instigate more research and development in the growing fields. Finally, the paper aims to act as a reference for academics performing research, industry professionals improving their processes, and students looking to understand the concept of machine learning in biosynthesis.

Machine learning research, crucial for technological advancements and innovation, often faces significant challenges due to its inherent complexity, slow pace of experimentation, and the necessity for specialized expertise. Motivated by this, we present a new systematic framework, autonomous Machine Learning Research with large language models (MLR-Copilot), designed to enhance machine learning research productivity through the automatic generation and implementation of research ideas using Large Language Model (LLM) agents. The framework consists of three phases: research idea generation, experiment implementation, and implementation execution. First, existing research papers are used to generate hypotheses and experimental plans vis IdeaAgent powered by LLMs. Next, the implementation generation phase translates these plans into executables with ExperimentAgent. This phase leverages retrieved prototype code and optionally retrieves candidate models and data. Finally, the execution phase, also managed by ExperimentAgent, involves running experiments with mechanisms for human feedback and iterative debugging to enhance the likelihood of achieving executable research outcomes. We evaluate our framework on five machine learning research tasks and the experimental results show the framework's potential to facilitate the research progress and innovations.

Astronomers have typically set out to solve supervised machine learning problems by creating their own representations from scratch. We show that deep learning models trained to answer every Galaxy Zoo DECaLS question learn meaningful semantic representations of galaxies that are useful for new tasks on which the models were never trained. We exploit these representations to outperform several recent approaches at practical tasks crucial for investigating large galaxy samples. The first task is identifying galaxies of similar morphology to a query galaxy. Given a single galaxy assigned a free text tag by humans (e.g. "#diffuse"), we can find galaxies matching that tag for most tags. The second task is identifying the most interesting anomalies to a particular researcher. Our approach is 100% accurate at identifying the most interesting 100 anomalies (as judged by Galaxy Zoo 2 volunteers). The third task is adapting a model to solve a new task using only a small number of newly-labelled galaxies. Models fine-tuned from our representation are better able to identify ring galaxies than models fine-tuned from terrestrial images (ImageNet) or trained from scratch. We solve each task with very few new labels; either one (for the similarity search) or several hundred (for anomaly detection or fine-tuning). This challenges the longstanding view that deep supervised methods require new large labelled datasets for practical use in astronomy. To help the community benefit from our pretrained models, we release our fine-tuning code Zoobot. Zoobot is accessible to researchers with no prior experience in deep learning.

Large language models (LLMs) have ushered in a new era for processing complex information in various fields, including science. The increasing amount of scientific literature allows these models to acquire and understand scientific knowledge effectively, thus improving their performance in a wide range of tasks. Due to the power of LLMs, they require extremely expensive computational resources, intense amounts of data, and training time. Therefore, in recent years, researchers have proposed various methodologies to make scientific LLMs more affordable. The most well-known approaches align in two directions. It can be either focusing on the size of the models or enhancing the quality of data. To date, a comprehensive review of these two families of methods has not yet been undertaken. In this paper, we (I) summarize the current advances in the emerging abilities of LLMs into more accessible AI solutions for science, and (II) investigate the challenges and opportunities of developing affordable solutions for scientific domains using LLMs.

In this research. we analyze the potential of Feature Density (HD) as a way to comparatively estimate machine learning (ML) classifier performance prior to training. The goal of the study is to aid in solving the problem of resource-intensive training of ML models which is becoming a serious issue due to continuously increasing dataset sizes and the ever rising popularity of Deep Neural Networks (DNN). The issue of constantly increasing demands for more powerful computational resources is also affecting the environment, as training large-scale ML models are causing alarmingly-growing amounts of CO2, emissions. Our approach 1s to optimize the resource-intensive training of ML models for Natural Language Processing to reduce the number of required experiments iterations. We expand on previous attempts on improving classifier training efficiency with FD while also providing an insight to the effectiveness of various linguistically-backed feature preprocessing methods for dialog classification, specifically cyberbullying detection.

Data-driven scientific discovery requires iterative cycles of literature search, hypothesis generation, and data analysis. Substantial progress has been made towards AI agents that can automate scientific research, but all such agents remain limited in the number of actions they can take before losing coherence, thus limiting the depth of their findings. Here we present Kosmos, an AI scientist that automates data-driven discovery. Given an open-ended objective and a dataset, Kosmos runs for up to 12 hours performing cycles of parallel data analysis, literature search, and hypothesis generation before synthesizing discoveries into scientific reports. Unlike prior systems, Kosmos uses a structured world model to share information between a data analysis agent and a literature search agent. The world model enables Kosmos to coherently pursue the specified objective over 200 agent rollouts, collectively executing an average of 42,000 lines of code and reading 1,500 papers per run. Kosmos cites all statements in its reports with code or primary literature, ensuring its reasoning is traceable. Independent scientists found 79.4% of statements in Kosmos reports to be accurate, and collaborators reported that a single 20-cycle Kosmos run performed the equivalent of 6 months of their own research time on average. Furthermore, collaborators reported that the number of valuable scientific findings generated scales linearly with Kosmos cycles (tested up to 20 cycles). We highlight seven discoveries made by Kosmos that span metabolomics, materials science, neuroscience, and statistical genetics. Three discoveries independently reproduce findings from preprinted or unpublished manuscripts that were not accessed by Kosmos at runtime, while four make novel contributions to the scientific literature.

We present a machine learning search for local, low-mass galaxies (z < 0.02 and 10^6 M_odot < M_* < 10^9 M_odot) using the combined photometric data from the DESI Imaging Legacy Surveys and the WISE survey. We introduce the spectrally confirmed training sample, discuss evaluation metrics, investigate the features, compare different machine learning algorithms, and find that a 7-class neural network classification model is highly effective in separating the signal (local, low-mass galaxies) from various contaminants, reaching a precision of 95% and a recall of 76%. The principal contaminants are nearby sub-L^* galaxies at 0.02 < z < 0.05 and nearby massive galaxies at 0.05 < z < 0.2. We find that the features encoding surface brightness information are essential to achieving a correct classification. Our final catalog, which we make available, consists of 112,859 local, low-mass galaxy candidates, where 36,408 have high probability (p_{rm signal} > 0.95), covering the entire Legacy Surveys DR9 footprint. Using DESI-EDR public spectra and data from the SAGA and ELVES surveys, we find that our model has a precision of sim 100%, 96%, and 97%, respectively, and a recall of sim 51%, 68% and 53%, respectively. The results of those independent spectral verification demonstrate the effectiveness and efficiency of our machine learning classification model.

On-board processing of hyperspectral data with machine learning models would enable unprecedented amount of autonomy for a wide range of tasks, for example methane detection or mineral identification. This can enable early warning system and could allow new capabilities such as automated scheduling across constellations of satellites. Classical methods suffer from high false positive rates and previous deep learning models exhibit prohibitive computational requirements. We propose fast and accurate machine learning architectures which support end-to-end training with data of high spectral dimension without relying on hand-crafted products or spectral band compression preprocessing. We evaluate our models on two tasks related to hyperspectral data processing. With our proposed general architectures, we improve the F1 score of the previous methane detection state-of-the-art models by 27% on a newly created synthetic dataset and by 13% on the previously released large benchmark dataset. We also demonstrate that training models on the synthetic dataset improves performance of models finetuned on the dataset of real events by 6.9% in F1 score in contrast with training from scratch. On a newly created dataset for mineral identification, our models provide 3.5% improvement in the F1 score in contrast to the default versions of the models. With our proposed models we improve the inference speed by 85% in contrast to previous classical and deep learning approaches by removing the dependency on classically computed features. With our architecture, one capture from the EMIT sensor can be processed within 30 seconds on realistic proxy of the ION-SCV 004 satellite.

Machine learning (ML) has become a ubiquitous tool across various domains of data mining and big data analysis. The efficacy of ML models depends heavily on high-quality datasets, which are often complicated by the presence of missing values. Consequently, the performance and generalization of ML models are at risk in the face of such datasets. This paper aims to examine the nuanced impact of missing values on ML workflows, including their types, causes, and consequences. Our analysis focuses on the challenges posed by missing values, including biased inferences, reduced predictive power, and increased computational burdens. The paper further explores strategies for handling missing values, including imputation techniques and removal strategies, and investigates how missing values affect model evaluation metrics and introduces complexities in cross-validation and model selection. The study employs case studies and real-world examples to illustrate the practical implications of addressing missing values. Finally, the discussion extends to future research directions, emphasizing the need for handling missing values ethically and transparently. The primary goal of this paper is to provide insights into the pervasive impact of missing values on ML models and guide practitioners toward effective strategies for achieving robust and reliable model outcomes.

We study the problem of designing models for machine learning tasks defined on sets. In contrast to traditional approach of operating on fixed dimensional vectors, we consider objective functions defined on sets that are invariant to permutations. Such problems are widespread, ranging from estimation of population statistics poczos13aistats, to anomaly detection in piezometer data of embankment dams Jung15Exploration, to cosmology Ntampaka16Dynamical,Ravanbakhsh16ICML1. Our main theorem characterizes the permutation invariant functions and provides a family of functions to which any permutation invariant objective function must belong. This family of functions has a special structure which enables us to design a deep network architecture that can operate on sets and which can be deployed on a variety of scenarios including both unsupervised and supervised learning tasks. We also derive the necessary and sufficient conditions for permutation equivariance in deep models. We demonstrate the applicability of our method on population statistic estimation, point cloud classification, set expansion, and outlier detection.

Machine learning for time-series forecasting remains a key area of research. Despite successful application of many machine learning techniques, relating computational efficiency to forecast error remains an under-explored domain. This paper addresses this topic through a series of real-time experiments to quantify the relationship between computational cost and forecast error using meteorological nowcasting as an example use-case. We employ a variety of popular regression techniques (XGBoost, FC-MLP, Transformer, and LSTM) for multi-horizon, short-term forecasting of three variables (temperature, wind speed, and cloud cover) for multiple locations. During a 5-day live experiment, 4000 data sources were streamed for training and inferencing 144 models per hour. These models were parameterized to explore forecast error for two computational cost minimization methods: a novel auto-adaptive data reduction technique (Variance Horizon) and a performance-based concept drift-detection mechanism. Forecast error of all model variations were benchmarked in real-time against a state-of-the-art numerical weather prediction model. Performance was assessed using classical and novel evaluation metrics. Results indicate that using the Variance Horizon reduced computational usage by more than 50\%, while increasing between 0-15\% in error. Meanwhile, performance-based retraining reduced computational usage by up to 90\% while also improving forecast error by up to 10\%. Finally, the combination of both the Variance Horizon and performance-based retraining outperformed other model configurations by up to 99.7\% when considering error normalized to computational usage.

Modern machine learning research relies on relatively few carefully curated datasets. Even in these datasets, and typically in `untidy' or raw data, practitioners are faced with significant issues of data quality and diversity which can be prohibitively labor intensive to address. Existing methods for dealing with these challenges tend to make strong assumptions about the particular issues at play, and often require a priori knowledge or metadata such as domain labels. Our work is orthogonal to these methods: we instead focus on providing a unified and efficient framework for Metadata Archaeology -- uncovering and inferring metadata of examples in a dataset. We curate different subsets of data that might exist in a dataset (e.g. mislabeled, atypical, or out-of-distribution examples) using simple transformations, and leverage differences in learning dynamics between these probe suites to infer metadata of interest. Our method is on par with far more sophisticated mitigation methods across different tasks: identifying and correcting mislabeled examples, classifying minority-group samples, prioritizing points relevant for training and enabling scalable human auditing of relevant examples.

Satellite-based remote sensing has revolutionised the way we address global challenges. Huge quantities of Earth Observation (EO) data are generated by satellite sensors daily, but processing these large datasets for use in ML pipelines is technically and computationally challenging. While some preprocessed Earth observation datasets exist, their content is often limited to optical or near-optical wavelength data, which is ineffective at night or in adverse weather conditions. Synthetic Aperture Radar (SAR), an active sensing technique based on microwave length radiation, offers a viable alternative. However, the application of machine learning to SAR has been limited due to a lack of ML-ready data and pipelines, particularly for the full diversity of SAR data, including polarimetry, coherence and interferometry. In this work, we introduce M3LEO, a multi-modal, multi-label Earth observation dataset that includes polarimetric, interferometric, and coherence SAR data derived from Sentinel-1, alongside multispectral Sentinel-2 imagery and auxiliary data describing terrain properties such as land use. M3LEO spans approximately 17M 4x4 km data chips from six diverse geographic regions. The dataset is complemented by a flexible PyTorch Lightning framework configured using Hydra to accommodate its use across diverse ML applications in Earth observation. We provide tools to process any dataset available on popular platforms such as Google Earth Engine for seamless integration with our framework. We show that the distribution shift in self-supervised embeddings is substantial across geographic regions, even when controlling for terrain properties. Data: huggingface.co/M3LEO, Code: github.com/spaceml-org/M3LEO.

The field of Machine Learning, a subset of Artificial Intelligence, has led to remarkable advancements in many areas, including medicine. Machine Learning algorithms require large datasets to train computer models successfully. Although there are medical image datasets available, more image datasets are needed from a variety of medical entities, especially cancer pathology. Even more scarce are ML-ready image datasets. To address this need, we created an image dataset (LC25000) with 25,000 color images in 5 classes. Each class contains 5,000 images of the following histologic entities: colon adenocarcinoma, benign colonic tissue, lung adenocarcinoma, lung squamous cell carcinoma, and benign lung tissue. All images are de-identified, HIPAA compliant, validated, and freely available for download to AI researchers.

Machine learning (ML) models can fail in unexpected ways in the real world, but not all model failures are equal. With finite time and resources, ML practitioners are forced to prioritize their model debugging and improvement efforts. Through interviews with 13 ML practitioners at Apple, we found that practitioners construct small targeted test sets to estimate an error's nature, scope, and impact on users. We built on this insight in a case study with machine translation models, and developed Angler, an interactive visual analytics tool to help practitioners prioritize model improvements. In a user study with 7 machine translation experts, we used Angler to understand prioritization practices when the input space is infinite, and obtaining reliable signals of model quality is expensive. Our study revealed that participants could form more interesting and user-focused hypotheses for prioritization by analyzing quantitative summary statistics and qualitatively assessing data by reading sentences.

With the continuous and vast increase in the amount of data in our digital world, it has been acknowledged that the number of knowledgeable data scientists can not scale to address these challenges. Thus, there was a crucial need for automating the process of building good machine learning models. In the last few years, several techniques and frameworks have been introduced to tackle the challenge of automating the process of Combined Algorithm Selection and Hyper-parameter tuning (CASH) in the machine learning domain. The main aim of these techniques is to reduce the role of the human in the loop and fill the gap for non-expert machine learning users by playing the role of the domain expert. In this paper, we present a comprehensive survey for the state-of-the-art efforts in tackling the CASH problem. In addition, we highlight the research work of automating the other steps of the full complex machine learning pipeline (AutoML) from data understanding till model deployment. Furthermore, we provide comprehensive coverage for the various tools and frameworks that have been introduced in this domain. Finally, we discuss some of the research directions and open challenges that need to be addressed in order to achieve the vision and goals of the AutoML process.

There is great potential to apply machine learning in the area of numerical lattice quantum field theory, but full exploitation of that potential will require new strategies. In this white paper for the Snowmass community planning process, we discuss the unique requirements of machine learning for lattice quantum field theory research and outline what is needed to enable exploration and deployment of this approach in the future.

The success of machine learning algorithms generally depends on data representation, and we hypothesize that this is because different representations can entangle and hide more or less the different explanatory factors of variation behind the data. Although specific domain knowledge can be used to help design representations, learning with generic priors can also be used, and the quest for AI is motivating the design of more powerful representation-learning algorithms implementing such priors. This paper reviews recent work in the area of unsupervised feature learning and deep learning, covering advances in probabilistic models, auto-encoders, manifold learning, and deep networks. This motivates longer-term unanswered questions about the appropriate objectives for learning good representations, for computing representations (i.e., inference), and the geometrical connections between representation learning, density estimation and manifold learning.

Machine learning techniques have deeply rooted in our everyday life. However, since it is knowledge- and labor-intensive to pursue good learning performance, human experts are heavily involved in every aspect of machine learning. In order to make machine learning techniques easier to apply and reduce the demand for experienced human experts, automated machine learning (AutoML) has emerged as a hot topic with both industrial and academic interest. In this paper, we provide an up to date survey on AutoML. First, we introduce and define the AutoML problem, with inspiration from both realms of automation and machine learning. Then, we propose a general AutoML framework that not only covers most existing approaches to date but also can guide the design for new methods. Subsequently, we categorize and review the existing works from two aspects, i.e., the problem setup and the employed techniques. Finally, we provide a detailed analysis of AutoML approaches and explain the reasons underneath their successful applications. We hope this survey can serve as not only an insightful guideline for AutoML beginners but also an inspiration for future research.

Massive amounts of unlabelled data are captured by Earth Observation (EO) satellites, with the Sentinel-2 constellation generating 1.6 TB of data daily. This makes Remote Sensing a data-rich domain well suited to Machine Learning (ML) solutions. However, a bottleneck in applying ML models to EO is the lack of annotated data as annotation is a labour-intensive and costly process. As a result, research in this domain has focused on Self-Supervised Learning and Foundation Model approaches. This paper addresses the need to evaluate different Foundation Models on a fair and uniform benchmark by introducing the PhilEO Bench, a novel evaluation framework for EO Foundation Models. The framework comprises of a testbed and a novel 400 GB Sentinel-2 dataset containing labels for three downstream tasks, building density estimation, road segmentation, and land cover classification. We present experiments using our framework evaluating different Foundation Models, including Prithvi and SatMAE, at multiple n-shots and convergence rates.

Edge Computing (EC) has gained significant traction in recent years, promising enhanced efficiency by integrating Artificial Intelligence (AI) capabilities at the edge. While the focus has primarily been on the deployment and inference of Machine Learning (ML) models at the edge, the training aspect remains less explored. This survey delves into Edge Learning (EL), specifically the optimization of ML model training at the edge. The objective is to comprehensively explore diverse approaches and methodologies in EL, synthesize existing knowledge, identify challenges, and highlight future trends. Utilizing Scopus' advanced search, relevant literature on EL was identified, revealing a concentration of research efforts in distributed learning methods, particularly Federated Learning (FL). This survey further provides a guideline for comparing techniques used to optimize ML for edge learning, along with an exploration of different frameworks, libraries, and simulation tools available for EL. In doing so, the paper contributes to a holistic understanding of the current landscape and future directions in the intersection of edge computing and machine learning, paving the way for informed comparisons between optimization methods and techniques designed for edge learning.

The Machine Learning for Combinatorial Optimization (ML4CO) NeurIPS 2021 competition aims to improve state-of-the-art combinatorial optimization solvers by replacing key heuristic components with machine learning models. On the dual task, we design models to make branching decisions to promote the dual bound increase faster. We propose a knowledge inheritance method to generalize knowledge of different models from the dataset aggregation process, named KIDA. Our improvement overcomes some defects of the baseline graph-neural-networks-based methods. Further, we won the 1st Place on the dual task. We hope this report can provide useful experience for developers and researchers. The code is available at https://github.com/megvii-research/NeurIPS2021-ML4CO-KIDA.

Photometric data-driven classification of supernovae becomes a challenge due to the appearance of real-time processing of big data in astronomy. Recent studies have demonstrated the superior quality of solutions based on various machine learning models. These models learn to classify supernova types using their light curves as inputs. Preprocessing these curves is a crucial step that significantly affects the final quality. In this talk, we study the application of multilayer perceptron (MLP), bayesian neural network (BNN), and normalizing flows (NF) to approximate observations for a single light curve. We use these approximations as inputs for supernovae classification models and demonstrate that the proposed methods outperform the state-of-the-art based on Gaussian processes applying to the Zwicky Transient Facility Bright Transient Survey light curves. MLP demonstrates similar quality as Gaussian processes and speed increase. Normalizing Flows exceeds Gaussian processes in terms of approximation quality as well.

Neural networks are sensitive to hyper-parameter and architecture choices. Automated Machine Learning (AutoML) is a promising paradigm for automating these choices. Current ML software libraries, however, are quite limited in handling the dynamic interactions among the components of AutoML. For example, efficientNAS algorithms, such as ENAS and DARTS, typically require an implementation coupling between the search space and search algorithm, the two key components in AutoML. Furthermore, implementing a complex search flow, such as searching architectures within a loop of searching hardware configurations, is difficult. To summarize, changing the search space, search algorithm, or search flow in current ML libraries usually requires a significant change in the program logic. In this paper, we introduce a new way of programming AutoML based on symbolic programming. Under this paradigm, ML programs are mutable, thus can be manipulated easily by another program. As a result, AutoML can be reformulated as an automated process of symbolic manipulation. With this formulation, we decouple the triangle of the search algorithm, the search space and the child program. This decoupling makes it easy to change the search space and search algorithm (without and with weight sharing), as well as to add search capabilities to existing code and implement complex search flows. We then introduce PyGlove, a new Python library that implements this paradigm. Through case studies on ImageNet and NAS-Bench-101, we show that with PyGlove users can easily convert a static program into a search space, quickly iterate on the search spaces and search algorithms, and craft complex search flows to achieve better results.

Cloud Computing (CC) is revolutionizing the way IT resources are delivered to users, allowing them to access and manage their systems with increased cost-effectiveness and simplified infrastructure. However, with the growth of CC comes a host of security risks, including threats to availability, integrity, and confidentiality. To address these challenges, Machine Learning (ML) is increasingly being used by Cloud Service Providers (CSPs) to reduce the need for human intervention in identifying and resolving security issues. With the ability to analyze vast amounts of data, and make high-accuracy predictions, ML can transform the way CSPs approach security. In this paper, we will explore some of the most recent research in the field of ML-based security in Cloud Computing. We will examine the features and effectiveness of a range of ML algorithms, highlighting their unique strengths and potential limitations. Our goal is to provide a comprehensive overview of the current state of ML in cloud security and to shed light on the exciting possibilities that this emerging field has to offer.

The measurements of the temperature and polarisation anisotropies of the Cosmic Microwave Background (CMB) by the ESA Planck mission have strongly supported the current concordance model of cosmology. However, the latest cosmological data release from ESA Planck mission still has a powerful potential to test new data science algorithms and inference techniques. In this paper, we use advanced Machine Learning (ML) algorithms, such as Neural Networks (NNs), to discern among different underlying cosmological models at the angular power spectra level, using both temperature and polarisation Planck 18 data. We test two different models beyond LambdaCDM: a modified gravity model: the Hu-Sawicki model, and an alternative inflationary model: a feature-template in the primordial power spectrum. Furthermore, we also implemented an interpretability method based on SHAP values to evaluate the learning process and identify the most relevant elements that drive our architecture to certain outcomes. We find that our NN is able to distinguish between different angular power spectra successfully for both alternative models and LambdaCDM. We conclude by explaining how archival scientific data has still a strong potential to test novel data science algorithms that are interesting for the next generation of cosmological experiments.

Background: Open-Source Pre-Trained Models (PTMs) and datasets provide extensive resources for various Machine Learning (ML) tasks, yet these resources lack a classification tailored to Software Engineering (SE) needs. Aims: We apply an SE-oriented classification to PTMs and datasets on a popular open-source ML repository, Hugging Face (HF), and analyze the evolution of PTMs over time. Method: We conducted a repository mining study. We started with a systematically gathered database of PTMs and datasets from the HF API. Our selection was refined by analyzing model and dataset cards and metadata, such as tags, and confirming SE relevance using Gemini 1.5 Pro. All analyses are replicable, with a publicly accessible replication package. Results: The most common SE task among PTMs and datasets is code generation, with a primary focus on software development and limited attention to software management. Popular PTMs and datasets mainly target software development. Among ML tasks, text generation is the most common in SE PTMs and datasets. There has been a marked increase in PTMs for SE since 2023 Q2. Conclusions: This study underscores the need for broader task coverage to enhance the integration of ML within SE practices.

Modeling weather and climate is an essential endeavor to understand the near- and long-term impacts of climate change, as well as inform technology and policymaking for adaptation and mitigation efforts. In recent years, there has been a surging interest in applying data-driven methods based on machine learning for solving core problems such as weather forecasting and climate downscaling. Despite promising results, much of this progress has been impaired due to the lack of large-scale, open-source efforts for reproducibility, resulting in the use of inconsistent or underspecified datasets, training setups, and evaluations by both domain scientists and artificial intelligence researchers. We introduce ClimateLearn, an open-source PyTorch library that vastly simplifies the training and evaluation of machine learning models for data-driven climate science. ClimateLearn consists of holistic pipelines for dataset processing (e.g., ERA5, CMIP6, PRISM), implementation of state-of-the-art deep learning models (e.g., Transformers, ResNets), and quantitative and qualitative evaluation for standard weather and climate modeling tasks. We supplement these functionalities with extensive documentation, contribution guides, and quickstart tutorials to expand access and promote community growth. We have also performed comprehensive forecasting and downscaling experiments to showcase the capabilities and key features of our library. To our knowledge, ClimateLearn is the first large-scale, open-source effort for bridging research in weather and climate modeling with modern machine learning systems. Our library is available publicly at https://github.com/aditya-grover/climate-learn.

Machine Learning (ML) models are increasingly used to make critical decisions in real-world applications, yet they have become more complex, making them harder to understand. To this end, researchers have proposed several techniques to explain model predictions. However, practitioners struggle to use these explainability techniques because they often do not know which one to choose and how to interpret the results of the explanations. In this work, we address these challenges by introducing TalkToModel: an interactive dialogue system for explaining machine learning models through conversations. Specifically, TalkToModel comprises of three key components: 1) a natural language interface for engaging in conversations, making ML model explainability highly accessible, 2) a dialogue engine that adapts to any tabular model and dataset, interprets natural language, maps it to appropriate explanations, and generates text responses, and 3) an execution component that constructs the explanations. We carried out extensive quantitative and human subject evaluations of TalkToModel. Overall, we found the conversational system understands user inputs on novel datasets and models with high accuracy, demonstrating the system's capacity to generalize to new situations. In real-world evaluations with humans, 73% of healthcare workers (e.g., doctors and nurses) agreed they would use TalkToModel over baseline point-and-click systems for explainability in a disease prediction task, and 85% of ML professionals agreed TalkToModel was easier to use for computing explanations. Our findings demonstrate that TalkToModel is more effective for model explainability than existing systems, introducing a new category of explainability tools for practitioners. Code & demo released here: https://github.com/dylan-slack/TalkToModel.

Categorical variables often appear in datasets for classification and regression tasks, and they need to be encoded into numerical values before training. Since many encoders have been developed and can significantly impact performance, choosing the appropriate encoder for a task becomes a time-consuming yet important practical issue. This study broadly classifies machine learning models into three categories: 1) ATI models that implicitly perform affine transformations on inputs, such as multi-layer perceptron neural network; 2) Tree-based models that are based on decision trees, such as random forest; and 3) the rest, such as kNN. Theoretically, we prove that the one-hot encoder is the best choice for ATI models in the sense that it can mimic any other encoders by learning suitable weights from the data. We also explain why the target encoder and its variants are the most suitable encoders for tree-based models. This study conducted comprehensive computational experiments to evaluate 14 encoders, including one-hot and target encoders, along with eight common machine-learning models on 28 datasets. The computational results agree with our theoretical analysis. The findings in this study shed light on how to select the suitable encoder for data scientists in fields such as fraud detection, disease diagnosis, etc.

While neural networks are used for classification tasks across domains, a long-standing open problem in machine learning is determining whether neural networks trained using standard procedures are optimal for classification, i.e., whether such models minimize the probability of misclassification for arbitrary data distributions. In this work, we identify and construct an explicit set of neural network classifiers that achieve optimality. Since effective neural networks in practice are typically both wide and deep, we analyze infinitely wide networks that are also infinitely deep. In particular, using the recent connection between infinitely wide neural networks and Neural Tangent Kernels, we provide explicit activation functions that can be used to construct networks that achieve optimality. Interestingly, these activation functions are simple and easy to implement, yet differ from commonly used activations such as ReLU or sigmoid. More generally, we create a taxonomy of infinitely wide and deep networks and show that these models implement one of three well-known classifiers depending on the activation function used: (1) 1-nearest neighbor (model predictions are given by the label of the nearest training example); (2) majority vote (model predictions are given by the label of the class with greatest representation in the training set); or (3) singular kernel classifiers (a set of classifiers containing those that achieve optimality). Our results highlight the benefit of using deep networks for classification tasks, in contrast to regression tasks, where excessive depth is harmful.

Machine learning practitioners often have access to a spectrum of data: labeled data for the target task (which is often limited), unlabeled data, and auxiliary data, the many available labeled datasets for other tasks. We describe TAGLETS, a system built to study techniques for automatically exploiting all three types of data and creating high-quality, servable classifiers. The key components of TAGLETS are: (1) auxiliary data organized according to a knowledge graph, (2) modules encapsulating different methods for exploiting auxiliary and unlabeled data, and (3) a distillation stage in which the ensembled modules are combined into a servable model. We compare TAGLETS with state-of-the-art transfer learning and semi-supervised learning methods on four image classification tasks. Our study covers a range of settings, varying the amount of labeled data and the semantic relatedness of the auxiliary data to the target task. We find that the intelligent incorporation of auxiliary and unlabeled data into multiple learning techniques enables TAGLETS to match-and most often significantly surpass-these alternatives. TAGLETS is available as an open-source system at github.com/BatsResearch/taglets.

We introduce Meta MLGym and MLGym-Bench, a new framework and benchmark for evaluating and developing LLM agents on AI research tasks. This is the first Gym environment for machine learning (ML) tasks, enabling research on reinforcement learning (RL) algorithms for training such agents. MLGym-bench consists of 13 diverse and open-ended AI research tasks from diverse domains such as computer vision, natural language processing, reinforcement learning, and game theory. Solving these tasks requires real-world AI research skills such as generating new ideas and hypotheses, creating and processing data, implementing ML methods, training models, running experiments, analyzing the results, and iterating through this process to improve on a given task. We evaluate a number of frontier large language models (LLMs) on our benchmarks such as Claude-3.5-Sonnet, Llama-3.1 405B, GPT-4o, o1-preview, and Gemini-1.5 Pro. Our MLGym framework makes it easy to add new tasks, integrate and evaluate models or agents, generate synthetic data at scale, as well as develop new learning algorithms for training agents on AI research tasks. We find that current frontier models can improve on the given baselines, usually by finding better hyperparameters, but do not generate novel hypotheses, algorithms, architectures, or substantial improvements. We open-source our framework and benchmark to facilitate future research in advancing the AI research capabilities of LLM agents.

Meta-learning has emerged as an effective methodology to model several real-world tasks and problems due to its extraordinary effectiveness in the low-data regime. There are many scenarios ranging from the classification of rare diseases to language modelling of uncommon languages where the availability of large datasets is rare. Similarly, for more broader scenarios like self-driving, an autonomous vehicle needs to be trained to handle every situation well. This requires training the ML model on a variety of tasks with good quality data. But often times, we find that the data distribution across various tasks is skewed, i.e.the data follows a long-tail distribution. This leads to the model performing well on some tasks and not performing so well on others leading to model robustness issues. Meta-learning has recently emerged as a potential learning paradigm which can effectively learn from one task and generalize that learning to unseen tasks. In this study, we aim to exploit external knowledge of task relations to improve training stability via effective mini-batching of tasks. We hypothesize that selecting a diverse set of tasks in a mini-batch will lead to a better estimate of the full gradient and hence will lead to a reduction of noise in training.

Artificial intelligence (AI), and especially its sub-field of Machine Learning (ML), are impacting the daily lives of everyone with their ubiquitous applications. In recent years, AI researchers and practitioners have introduced principles and guidelines to build systems that make reliable and trustworthy decisions. From a practical perspective, conventional ML systems process historical data to extract the features that are consequently used to train ML models that perform the desired task. However, in practice, a fundamental challenge arises when the system needs to be operationalized and deployed to evolve and operate in real-life environments continuously. To address this challenge, Machine Learning Operations (MLOps) have emerged as a potential recipe for standardizing ML solutions in deployment. Although MLOps demonstrated great success in streamlining ML processes, thoroughly defining the specifications of robust MLOps approaches remains of great interest to researchers and practitioners. In this paper, we provide a comprehensive overview of the trustworthiness property of MLOps systems. Specifically, we highlight technical practices to achieve robust MLOps systems. In addition, we survey the existing research approaches that address the robustness aspects of ML systems in production. We also review the tools and software available to build MLOps systems and summarize their support to handle the robustness aspects. Finally, we present the open challenges and propose possible future directions and opportunities within this emerging field. The aim of this paper is to provide researchers and practitioners working on practical AI applications with a comprehensive view to adopt robust ML solutions in production environments.

Recent advancements in both representation learning and function learning have demonstrated substantial promise across diverse domains of artificial intelligence. However, the effective integration of these paradigms poses a significant challenge, particularly in cases where users must manually decide whether to apply a representation learning or function learning model based on dataset characteristics. To address this issue, we introduce MLP-KAN, a unified method designed to eliminate the need for manual model selection. By integrating Multi-Layer Perceptrons (MLPs) for representation learning and Kolmogorov-Arnold Networks (KANs) for function learning within a Mixture-of-Experts (MoE) architecture, MLP-KAN dynamically adapts to the specific characteristics of the task at hand, ensuring optimal performance. Embedded within a transformer-based framework, our work achieves remarkable results on four widely-used datasets across diverse domains. Extensive experimental evaluation demonstrates its superior versatility, delivering competitive performance across both deep representation and function learning tasks. These findings highlight the potential of MLP-KAN to simplify the model selection process, offering a comprehensive, adaptable solution across various domains. Our code and weights are available at https://github.com/DLYuanGod/MLP-KAN.

Weather forecasting is critical for a range of human activities including transportation, agriculture, industry, as well as the safety of the general public. Machine learning models have the potential to transform the complex weather prediction pipeline, but current approaches still rely on numerical weather prediction (NWP) systems, limiting forecast speed and accuracy. Here we demonstrate that a machine learning model can replace the entire operational NWP pipeline. Aardvark Weather, an end-to-end data-driven weather prediction system, ingests raw observations and outputs global gridded forecasts and local station forecasts. Further, it can be optimised end-to-end to maximise performance over quantities of interest. Global forecasts outperform an operational NWP baseline for multiple variables and lead times. Local station forecasts are skillful up to ten days lead time and achieve comparable and often lower errors than a post-processed global NWP baseline and a state-of-the-art end-to-end forecasting system with input from human forecasters. These forecasts are produced with a remarkably simple neural process model using just 8% of the input data and three orders of magnitude less compute than existing NWP and hybrid AI-NWP methods. We anticipate that Aardvark Weather will be the starting point for a new generation of end-to-end machine learning models for medium-range forecasting that will reduce computational costs by orders of magnitude and enable the rapid and cheap creation of bespoke models for users in a variety of fields, including for the developing world where state-of-the-art local models are not currently available.

Recent breakthroughs in large language models (LLMs) exemplified by the impressive mathematical and scientific reasoning capabilities of the o1 model have spotlighted the critical importance of high-quality training data in advancing LLM performance across STEM disciplines. While the mathematics community has benefited from a growing body of curated datasets, the scientific domain at the higher education level has long suffered from a scarcity of comparable resources. To address this gap, we present SCP-116K, a new large-scale dataset of 116,756 high-quality problem-solution pairs, automatically extracted from heterogeneous sources using a streamlined and highly generalizable pipeline. Our approach involves stringent filtering to ensure the scientific rigor and educational level of the extracted materials, while maintaining adaptability for future expansions or domain transfers. By openly releasing both the dataset and the extraction pipeline, we seek to foster research on scientific reasoning, enable comprehensive performance evaluations of new LLMs, and lower the barrier to replicating the successes of advanced models like o1 in the broader science community. We believe SCP-116K will serve as a critical resource, catalyzing progress in high-level scientific reasoning tasks and promoting further innovations in LLM development. The dataset and code are publicly available at https://github.com/AQA6666/SCP-116K-open.

Following its success for vision and text, the "foundation model" (FM) paradigm -- pretraining large models on massive data, then fine-tuning on target tasks -- has rapidly expanded to domains in the sciences, engineering, healthcare, and beyond. Has this achieved what the original FMs accomplished, i.e. the supplanting of traditional supervised learning in their domains? To answer we look at three modalities -- genomics, satellite imaging, and time series -- with multiple recent FMs and compare them to a standard supervised learning workflow: model development, hyperparameter tuning, and training, all using only data from the target task. Across these three specialized domains, we find that it is consistently possible to train simple supervised models -- no more complicated than a lightly modified wide ResNet or UNet -- that match or even outperform the latest foundation models. Our work demonstrates that the benefits of large-scale pretraining have yet to be realized in many specialized areas, reinforces the need to compare new FMs to strong, well-tuned baselines, and introduces two new, easy-to-use, open-source, and automated workflows for doing so.

Scientific Large Language Models (Sci-LLMs) are transforming how knowledge is represented, integrated, and applied in scientific research, yet their progress is shaped by the complex nature of scientific data. This survey presents a comprehensive, data-centric synthesis that reframes the development of Sci-LLMs as a co-evolution between models and their underlying data substrate. We formulate a unified taxonomy of scientific data and a hierarchical model of scientific knowledge, emphasizing the multimodal, cross-scale, and domain-specific challenges that differentiate scientific corpora from general natural language processing datasets. We systematically review recent Sci-LLMs, from general-purpose foundations to specialized models across diverse scientific disciplines, alongside an extensive analysis of over 270 pre-/post-training datasets, showing why Sci-LLMs pose distinct demands -- heterogeneous, multi-scale, uncertainty-laden corpora that require representations preserving domain invariance and enabling cross-modal reasoning. On evaluation, we examine over 190 benchmark datasets and trace a shift from static exams toward process- and discovery-oriented assessments with advanced evaluation protocols. These data-centric analyses highlight persistent issues in scientific data development and discuss emerging solutions involving semi-automated annotation pipelines and expert validation. Finally, we outline a paradigm shift toward closed-loop systems where autonomous agents based on Sci-LLMs actively experiment, validate, and contribute to a living, evolving knowledge base. Collectively, this work provides a roadmap for building trustworthy, continually evolving artificial intelligence (AI) systems that function as a true partner in accelerating scientific discovery.

Artificial intelligence is transforming computational materials science, improving the prediction of material properties, and accelerating the discovery of novel materials. Recently, publicly available material data repositories have grown rapidly. This growth encompasses not only more materials, but also a greater variety and quantity of their associated properties. Existing machine learning efforts in materials science focus primarily on single-modality tasks, i.e., relationships between materials and a single physical property, thus not taking advantage of the rich and multimodal set of material properties. Here, we introduce Multimodal Learning for Materials (MultiMat), which enables self-supervised multi-modality training of foundation models for materials. We demonstrate our framework's potential using data from the Materials Project database on multiple axes: (i) MultiMat achieves state-of-the-art performance for challenging material property prediction tasks; (ii) MultiMat enables novel and accurate material discovery via latent space similarity, enabling screening for stable materials with desired properties; and (iii) MultiMat encodes interpretable emergent features that may provide novel scientific insights.

The focus of recent meta-learning research has been on the development of learning algorithms that can quickly adapt to test time tasks with limited data and low computational cost. Few-shot learning is widely used as one of the standard benchmarks in meta-learning. In this work, we show that a simple baseline: learning a supervised or self-supervised representation on the meta-training set, followed by training a linear classifier on top of this representation, outperforms state-of-the-art few-shot learning methods. An additional boost can be achieved through the use of self-distillation. This demonstrates that using a good learned embedding model can be more effective than sophisticated meta-learning algorithms. We believe that our findings motivate a rethinking of few-shot image classification benchmarks and the associated role of meta-learning algorithms. Code is available at: http://github.com/WangYueFt/rfs/.

Understanding the world and explaining it with scientific theories is a central aspiration of artificial intelligence research. Proposing theories, designing experiments to test them, and then revising them based on data are fundamental to scientific discovery. Despite the significant promise of LLM-based scientific agents, no benchmarks systematically test LLM's ability to propose scientific models, collect experimental data, and revise them in light of new data. We introduce BoxingGym, a benchmark with 10 environments for systematically evaluating both experimental design (e.g. collecting data to test a scientific theory) and model discovery (e.g. proposing and revising scientific theories). To enable tractable and quantitative evaluation, we implement each environment as a generative probabilistic model with which a scientific agent can run interactive experiments. These probabilistic models are drawn from various real-world scientific domains ranging from psychology to ecology. To quantitatively evaluate a scientific agent's ability to collect informative experimental data, we compute the expected information gain (EIG), an information-theoretic quantity which measures how much an experiment reduces uncertainty about the parameters of a generative model. A good scientific theory is a concise and predictive explanation. Therefore, to quantitatively evaluate model discovery, we ask a scientific agent to explain their model and then assess whether this explanation enables another scientific agent to make reliable predictions about this environment. In addition to this explanation-based evaluation, we compute standard model evaluation metrics such as prediction errors. We find that current LLMs, such as GPT-4o, struggle with both experimental design and model discovery. We find that augmenting the LLM-based agent with an explicit statistical model does not reliably improve these results.

Large language models (LLMs) have demonstrated potential in assisting scientific research, yet their ability to discover high-quality research hypotheses remains unexamined due to the lack of a dedicated benchmark. To address this gap, we introduce the first large-scale benchmark for evaluating LLMs with a near-sufficient set of sub-tasks of scientific discovery: inspiration retrieval, hypothesis composition, and hypothesis ranking. We develop an automated framework that extracts critical components - research questions, background surveys, inspirations, and hypotheses - from scientific papers across 12 disciplines, with expert validation confirming its accuracy. To prevent data contamination, we focus exclusively on papers published in 2024, ensuring minimal overlap with LLM pretraining data. Our evaluation reveals that LLMs perform well in retrieving inspirations, an out-of-distribution task, suggesting their ability to surface novel knowledge associations. This positions LLMs as "research hypothesis mines", capable of facilitating automated scientific discovery by generating innovative hypotheses at scale with minimal human intervention.

The quality of underlying training data is very crucial for building performant machine learning models with wider generalizabilty. However, current machine learning (ML) tools lack streamlined processes for improving the data quality. So, getting data quality insights and iteratively pruning the errors to obtain a dataset which is most representative of downstream use cases is still an ad-hoc manual process. Our work addresses this data tooling gap, required to build improved ML workflows purely through data-centric techniques. More specifically, we introduce a systematic framework for (1) finding noisy or mislabelled samples in the dataset and, (2) identifying the most informative samples, which when included in training would provide maximal model performance lift. We demonstrate the efficacy of our framework on public as well as private enterprise datasets of two Fortune 500 companies, and are confident this work will form the basis for ML teams to perform more intelligent data discovery and pruning.

With recent dramatic increases in AI system capabilities, there has been growing interest in utilizing machine learning for reasoning-heavy, quantitative tasks, particularly mathematics. While there are many resources capturing mathematics at the high-school, undergraduate, and graduate level, there are far fewer resources available that align with the level of difficulty and open endedness encountered by professional mathematicians working on open problems. To address this, we introduce a new collection of datasets, the Algebraic Combinatorics Dataset Repository (ACD Repo), representing either foundational results or open problems in algebraic combinatorics, a subfield of mathematics that studies discrete structures arising from abstract algebra. Further differentiating our dataset collection is the fact that it aims at the conjecturing process. Each dataset includes an open-ended research-level question and a large collection of examples (up to 10M in some cases) from which conjectures should be generated. We describe all nine datasets, the different ways machine learning models can be applied to them (e.g., training with narrow models followed by interpretability analysis or program synthesis with LLMs), and discuss some of the challenges involved in designing datasets like these.

As machine learning tasks continue to evolve, the trend has been to gather larger datasets and train increasingly larger models. While this has led to advancements in accuracy, it has also escalated computational costs to unsustainable levels. Addressing this, our work aims to strike a delicate balance between computational efficiency and model accuracy, a persisting challenge in the field. We introduce a novel method that employs core subset selection for reweighting, effectively optimizing both computational time and model performance. By focusing on a strategically selected coreset, our approach offers a robust representation, as it efficiently minimizes the influence of outliers. The re-calibrated weights are then mapped back to and propagated across the entire dataset. Our experimental results substantiate the effectiveness of this approach, underscoring its potential as a scalable and precise solution for model training.

Machine learning has been highly successful in data-intensive applications but is often hampered when the data set is small. Recently, Few-Shot Learning (FSL) is proposed to tackle this problem. Using prior knowledge, FSL can rapidly generalize to new tasks containing only a few samples with supervised information. In this paper, we conduct a thorough survey to fully understand FSL. Starting from a formal definition of FSL, we distinguish FSL from several relevant machine learning problems. We then point out that the core issue in FSL is that the empirical risk minimized is unreliable. Based on how prior knowledge can be used to handle this core issue, we categorize FSL methods from three perspectives: (i) data, which uses prior knowledge to augment the supervised experience; (ii) model, which uses prior knowledge to reduce the size of the hypothesis space; and (iii) algorithm, which uses prior knowledge to alter the search for the best hypothesis in the given hypothesis space. With this taxonomy, we review and discuss the pros and cons of each category. Promising directions, in the aspects of the FSL problem setups, techniques, applications and theories, are also proposed to provide insights for future research.

Building on developments in machine learning and prior work in the science of judicial prediction, we construct a model designed to predict the behavior of the Supreme Court of the United States in a generalized, out-of-sample context. To do so, we develop a time evolving random forest classifier which leverages some unique feature engineering to predict more than 240,000 justice votes and 28,000 cases outcomes over nearly two centuries (1816-2015). Using only data available prior to decision, our model outperforms null (baseline) models at both the justice and case level under both parametric and non-parametric tests. Over nearly two centuries, we achieve 70.2% accuracy at the case outcome level and 71.9% at the justice vote level. More recently, over the past century, we outperform an in-sample optimized null model by nearly 5%. Our performance is consistent with, and improves on the general level of prediction demonstrated by prior work; however, our model is distinctive because it can be applied out-of-sample to the entire past and future of the Court, not a single term. Our results represent an important advance for the science of quantitative legal prediction and portend a range of other potential applications.

In order to fully harness the potential of machine learning, it is crucial to establish a system that renders the field more accessible and less daunting for individuals who may not possess a comprehensive understanding of its intricacies. The paper describes the design of a system that integrates AutoML, XAI, and synthetic data generation to provide a great UX design for users. The system allows users to navigate and harness the power of machine learning while abstracting its complexities and providing high usability. The paper proposes two novel classifiers, Logistic Regression Forest and Support Vector Tree, for enhanced model performance, achieving 96\% accuracy on a diabetes dataset and 93\% on a survey dataset. The paper also introduces a model-dependent local interpreter called MEDLEY and evaluates its interpretation against LIME, Greedy, and Parzen. Additionally, the paper introduces LLM-based synthetic data generation, library-based data generation, and enhancing the original dataset with GAN. The findings on synthetic data suggest that enhancing the original dataset with GAN is the most reliable way to generate synthetic data, as evidenced by KS tests, standard deviation, and feature importance. The authors also found that GAN works best for quantitative datasets.

Data is a crucial component of machine learning. The field is reliant on data to train, validate, and test models. With increased technical capabilities, machine learning research has boomed in both academic and industry settings, and one major focus has been on computer vision. Computer vision is a popular domain of machine learning increasingly pertinent to real-world applications, from facial recognition in policing to object detection for autonomous vehicles. Given computer vision's propensity to shape machine learning research and impact human life, we seek to understand disciplinary practices around dataset documentation - how data is collected, curated, annotated, and packaged into datasets for computer vision researchers and practitioners to use for model tuning and development. Specifically, we examine what dataset documentation communicates about the underlying values of vision data and the larger practices and goals of computer vision as a field. To conduct this study, we collected a corpus of about 500 computer vision datasets, from which we sampled 114 dataset publications across different vision tasks. Through both a structured and thematic content analysis, we document a number of values around accepted data practices, what makes desirable data, and the treatment of humans in the dataset construction process. We discuss how computer vision datasets authors value efficiency at the expense of care; universality at the expense of contextuality; impartiality at the expense of positionality; and model work at the expense of data work. Many of the silenced values we identify sit in opposition with social computing practices. We conclude with suggestions on how to better incorporate silenced values into the dataset creation and curation process.

The automation of scientific discovery has been a long-standing goal within the research community, driven by the potential to accelerate knowledge creation. While significant progress has been made using commercial large language models (LLMs) as research assistants or idea generators, the possibility of automating the entire research process with open-source LLMs remains largely unexplored. This paper explores the feasibility of using open-source post-trained LLMs as autonomous agents capable of performing the full cycle of automated research and review, from literature review and manuscript preparation to peer review and paper revision. Our iterative preference training framework consists of CycleResearcher, which conducts research tasks, and CycleReviewer, which simulates the peer review process, providing iterative feedback via reinforcement learning. To train these models, we develop two new datasets, Review-5k and Research-14k, reflecting real-world machine learning research and peer review dynamics. Our results demonstrate that CycleReviewer achieves a 26.89\% improvement in mean absolute error (MAE) over individual human reviewers in predicting paper scores, indicating that LLMs can surpass expert-level performance in research evaluation. In research, the papers generated by the CycleResearcher model achieved a score of 5.36 in simulated peer reviews, surpassing the preprint level of 5.24 from human experts and approaching the accepted paper level of 5.69. This work represents a significant step toward fully automated scientific inquiry, providing ethical safeguards and advancing AI-driven research capabilities. The code, dataset and model weight are released at http://github/minjun-zhu/Researcher.

International trade policies have recently garnered attention for limiting cross-border exchange of essential goods (e.g. steel, aluminum, soybeans, and beef). Since trade critically affects employment and wages, predicting future patterns of trade is a high-priority for policy makers around the world. While traditional economic models aim to be reliable predictors, we consider the possibility that Machine Learning (ML) techniques allow for better predictions to inform policy decisions. Open-government data provide the fuel to power the algorithms that can explain and forecast trade flows to inform policies. Data collected in this article describe international trade transactions and commonly associated economic factors. Machine learning (ML) models deployed include: ARIMA, GBoosting, XGBoosting, and LightGBM for predicting future trade patterns, and K-Means clustering of countries according to economic factors. Unlike short-term and subjective (straight-line) projections and medium-term (aggre-gated) projections, ML methods provide a range of data-driven and interpretable projections for individual commodities. Models, their results, and policies are introduced and evaluated for prediction quality.

Multi-Task Learning (MTL) is a learning paradigm in machine learning and its aim is to leverage useful information contained in multiple related tasks to help improve the generalization performance of all the tasks. In this paper, we give a survey for MTL from the perspective of algorithmic modeling, applications and theoretical analyses. For algorithmic modeling, we give a definition of MTL and then classify different MTL algorithms into five categories, including feature learning approach, low-rank approach, task clustering approach, task relation learning approach and decomposition approach as well as discussing the characteristics of each approach. In order to improve the performance of learning tasks further, MTL can be combined with other learning paradigms including semi-supervised learning, active learning, unsupervised learning, reinforcement learning, multi-view learning and graphical models. When the number of tasks is large or the data dimensionality is high, we review online, parallel and distributed MTL models as well as dimensionality reduction and feature hashing to reveal their computational and storage advantages. Many real-world applications use MTL to boost their performance and we review representative works in this paper. Finally, we present theoretical analyses and discuss several future directions for MTL.

Recent advancements in machine learning research, i.e., deep learning, introduced methods that excel conventional algorithms as well as humans in several complex tasks, ranging from detection of objects in images and speech recognition to playing difficult strategic games. However, the current methodology of machine learning research and consequently, implementations of the real-world applications of such algorithms, seems to have a recurring HARKing (Hypothesizing After the Results are Known) issue. In this work, we elaborate on the algorithmic, economic and social reasons and consequences of this phenomenon. We present examples from current common practices of conducting machine learning research (e.g. avoidance of reporting negative results) and failure of generalization ability of the proposed algorithms and datasets in actual real-life usage. Furthermore, a potential future trajectory of machine learning research and development from the perspective of accountable, unbiased, ethical and privacy-aware algorithmic decision making is discussed. We would like to emphasize that with this discussion we neither claim to provide an exhaustive argumentation nor blame any specific institution or individual on the raised issues. This is simply a discussion put forth by us, insiders of the machine learning field, reflecting on us.

In the fields of computational mathematics and artificial intelligence, the need for precise data modeling is crucial, especially for predictive machine learning tasks. This paper explores further XNet, a novel algorithm that employs the complex-valued Cauchy integral formula, offering a superior network architecture that surpasses traditional Multi-Layer Perceptrons (MLPs) and Kolmogorov-Arnold Networks (KANs). XNet significant improves speed and accuracy across various tasks in both low and high-dimensional spaces, redefining the scope of data-driven model development and providing substantial improvements over established time series models like LSTMs.

Knowledge of mixtures' phase equilibria is crucial in nature and technical chemistry. Phase equilibria calculations of mixtures require activity coefficients. However, experimental data on activity coefficients is often limited due to high cost of experiments. For an accurate and efficient prediction of activity coefficients, machine learning approaches have been recently developed. However, current machine learning approaches still extrapolate poorly for activity coefficients of unknown molecules. In this work, we introduce the SMILES-to-Properties-Transformer (SPT), a natural language processing network to predict binary limiting activity coefficients from SMILES codes. To overcome the limitations of available experimental data, we initially train our network on a large dataset of synthetic data sampled from COSMO-RS (10 Million data points) and then fine-tune the model on experimental data (20 870 data points). This training strategy enables SPT to accurately predict limiting activity coefficients even for unknown molecules, cutting the mean prediction error in half compared to state-of-the-art models for activity coefficient predictions such as COSMO-RS, UNIFAC, and improving on recent machine learning approaches.

Machine learning has shown growing success in recent years. However, current machine learning systems are highly specialized, trained for particular problems or domains, and typically on a single narrow dataset. Human learning, on the other hand, is highly general and adaptable. Never-ending learning is a machine learning paradigm that aims to bridge this gap, with the goal of encouraging researchers to design machine learning systems that can learn to perform a wider variety of inter-related tasks in more complex environments. To date, there is no environment or testbed to facilitate the development and evaluation of never-ending learning systems. To this end, we propose the Jelly Bean World testbed. The Jelly Bean World allows experimentation over two-dimensional grid worlds which are filled with items and in which agents can navigate. This testbed provides environments that are sufficiently complex and where more generally intelligent algorithms ought to perform better than current state-of-the-art reinforcement learning approaches. It does so by producing non-stationary environments and facilitating experimentation with multi-task, multi-agent, multi-modal, and curriculum learning settings. We hope that this new freely-available software will prompt new research and interest in the development and evaluation of never-ending learning systems and more broadly, general intelligence systems.

This paper introduces a new approach to using Large Language Models (LLMs) for classification tasks, which are typically handled using Machine Learning (ML) models. Unlike ML models that rely heavily on data cleaning and feature engineering, this method streamlines the process using LLMs. This paper proposes a new concept called "Language Model Learning (LML)" powered by a new method called "Data-Augmented Prediction (DAP)". The classification is performed by LLMs using a method similar to humans manually exploring and understanding the data and deciding classifications using data as a reference. Training data is summarized and evaluated to determine the features that lead to the classification of each label the most. In the process of DAP, the system uses the data summary to automatically create a query, which is used to retrieve relevant rows from the dataset. A classification is generated by the LLM using data summary and relevant rows, ensuring satisfactory accuracy even with complex data. Usage of data summary and similar data in DAP ensures context-aware decision-making. The proposed method uses the words "Act as an Explainable Machine Learning Model" in the prompt to enhance the interpretability of the predictions by allowing users to review the logic behind each prediction. In some test cases, the system scored an accuracy above 90%, proving the effectiveness of the system and its potential to outperform conventional ML models in various scenarios. The code is available at https://github.com/Pro-GenAI/LML-DAP

Nowadays, with the rising number of sensors in sectors such as healthcare and industry, the problem of multivariate time series classification (MTSC) is getting increasingly relevant and is a prime target for machine and deep learning approaches. Their expanding adoption in real-world environments is causing a shift in focus from the pursuit of ever-higher prediction accuracy with complex models towards practical, deployable solutions that balance accuracy and parameters such as prediction speed. An MTSC model that has attracted attention recently is ROCKET, based on random convolutional kernels, both because of its very fast training process and its state-of-the-art accuracy. However, the large number of features it utilizes may be detrimental to inference time. Examining its theoretical background and limitations enables us to address potential drawbacks and present LightWaveS: a framework for accurate MTSC, which is fast both during training and inference. Specifically, utilizing wavelet scattering transformation and distributed feature selection, we manage to create a solution that employs just 2.5% of the ROCKET features, while achieving accuracy comparable to recent MTSC models. LightWaveS also scales well across multiple compute nodes and with the number of input channels during training. In addition, it can significantly reduce the input size and provide insight to an MTSC problem by keeping only the most useful channels. We present three versions of our algorithm and their results on distributed training time and scalability, accuracy, and inference speedup. We show that we achieve speedup ranging from 9x to 53x compared to ROCKET during inference on an edge device, on datasets with comparable accuracy.

This paper presents a comparison of six machine learning (ML) algorithms: GRU-SVM (Agarap, 2017), Linear Regression, Multilayer Perceptron (MLP), Nearest Neighbor (NN) search, Softmax Regression, and Support Vector Machine (SVM) on the Wisconsin Diagnostic Breast Cancer (WDBC) dataset (Wolberg, Street, & Mangasarian, 1992) by measuring their classification test accuracy and their sensitivity and specificity values. The said dataset consists of features which were computed from digitized images of FNA tests on a breast mass (Wolberg, Street, & Mangasarian, 1992). For the implementation of the ML algorithms, the dataset was partitioned in the following fashion: 70% for training phase, and 30% for the testing phase. The hyper-parameters used for all the classifiers were manually assigned. Results show that all the presented ML algorithms performed well (all exceeded 90% test accuracy) on the classification task. The MLP algorithm stands out among the implemented algorithms with a test accuracy of ~99.04%.

We analyze the growth of dataset sizes used in machine learning for natural language processing and computer vision, and extrapolate these using two methods; using the historical growth rate and estimating the compute-optimal dataset size for future predicted compute budgets. We investigate the growth in data usage by estimating the total stock of unlabeled data available on the internet over the coming decades. Our analysis indicates that the stock of high-quality language data will be exhausted soon; likely before 2026. By contrast, the stock of low-quality language data and image data will be exhausted only much later; between 2030 and 2050 (for low-quality language) and between 2030 and 2060 (for images). Our work suggests that the current trend of ever-growing ML models that rely on enormous datasets might slow down if data efficiency is not drastically improved or new sources of data become available.

Machine learning has opened up new tools for financial fraud detection. Using a sample of annotated transactions, a machine learning classification algorithm learns to detect frauds. With growing credit card transaction volumes and rising fraud percentages there is growing interest in finding appropriate machine learning classifiers for detection. However, fraud data sets are diverse and exhibit inconsistent characteristics. As a result, a model effective on a given data set is not guaranteed to perform on another. Further, the possibility of temporal drift in data patterns and characteristics over time is high. Additionally, fraud data has massive and varying imbalance. In this work, we evaluate sampling methods as a viable pre-processing mechanism to handle imbalance and propose a data-driven classifier selection strategy for characteristic highly imbalanced fraud detection data sets. The model derived based on our selection strategy surpasses peer models, whilst working in more realistic conditions, establishing the effectiveness of the strategy.

With the success of machine learning (ML) applied to climate reaching further every day, emulators have begun to show promise not only for weather but for multi-year time scales in the atmosphere. Similar work for the ocean remains nascent, with state-of-the-art limited to models running for shorter time scales or only for regions of the globe. In this work, we demonstrate high-skill global emulation for surface ocean fields over 5-8 years of model rollout, accurately representing modes of variability for two different ML architectures (ConvNext and Transformers). In addition, we address the outstanding question of generalization, an essential consideration if the end-use of emulation is to model warming scenarios outside of the model training data. We show that 1) generalization is not an intrinsic feature of a data-driven emulator, 2) fine-tuning the emulator on only small amounts of additional data from a distribution similar to the test set can enable the emulator to perform well in a warmed climate, and 3) the forced emulators are robust to noise in the forcing.

Modern astronomical surveys are producing datasets of unprecedented size and richness, increasing the potential for high-impact scientific discovery. This possibility, coupled with the challenge of exploring a large number of sources, has led to the development of novel machine-learning-based anomaly detection approaches, such as Astronomaly. For the first time, we test the scalability of Astronomaly by applying it to almost 4 million images of galaxies from the Dark Energy Camera Legacy Survey. We use a trained deep learning algorithm to learn useful representations of the images and pass these to the anomaly detection algorithm isolation forest, coupled with Astronomaly's active learning method, to discover interesting sources. We find that data selection criteria have a significant impact on the trade-off between finding rare sources such as strong lenses and introducing artefacts into the dataset. We demonstrate that active learning is required to identify the most interesting sources and reduce artefacts, while anomaly detection methods alone are insufficient. Using Astronomaly, we find 1635 anomalies among the top 2000 sources in the dataset after applying active learning, including eight strong gravitational lens candidates, 1609 galaxy merger candidates, and 18 previously unidentified sources exhibiting highly unusual morphology. Our results show that by leveraging the human-machine interface, Astronomaly is able to rapidly identify sources of scientific interest even in large datasets.

AutoML systems build machine learning models automatically by performing a search over valid data transformations and learners, along with hyper-parameter optimization for each learner. Many AutoML systems use meta-learning to guide search for optimal pipelines. In this work, we present a novel meta-learning system called KGpip which, (1) builds a database of datasets and corresponding pipelines by mining thousands of scripts with program analysis, (2) uses dataset embeddings to find similar datasets in the database based on its content instead of metadata-based features, (3) models AutoML pipeline creation as a graph generation problem, to succinctly characterize the diverse pipelines seen for a single dataset. KGpip's meta-learning is a sub-component for AutoML systems. We demonstrate this by integrating KGpip with two AutoML systems. Our comprehensive evaluation using 126 datasets, including those used by the state-of-the-art systems, shows that KGpip significantly outperforms these systems.

Scientific discoveries increasingly rely on complex multimodal reasoning based on information-intensive scientific data and domain-specific expertise. Empowered by expert-level scientific benchmarks, scientific Multimodal Large Language Models (MLLMs) hold the potential to significantly enhance this discovery process in realistic workflows. However, current scientific benchmarks mostly focus on evaluating the knowledge understanding capabilities of MLLMs, leading to an inadequate assessment of their perception and reasoning abilities. To address this gap, we present the Scientists' First Exam (SFE) benchmark, designed to evaluate the scientific cognitive capacities of MLLMs through three interconnected levels: scientific signal perception, scientific attribute understanding, scientific comparative reasoning. Specifically, SFE comprises 830 expert-verified VQA pairs across three question types, spanning 66 multimodal tasks across five high-value disciplines. Extensive experiments reveal that current state-of-the-art GPT-o3 and InternVL-3 achieve only 34.08% and 26.52% on SFE, highlighting significant room for MLLMs to improve in scientific realms. We hope the insights obtained in SFE will facilitate further developments in AI-enhanced scientific discoveries.

As the use of Lithium-ion batteries continues to grow, it becomes increasingly important to be able to predict their remaining useful life. This work aims to compare the relative performance of different machine learning algorithms, both traditional machine learning and deep learning, in order to determine the best-performing algorithms for battery cycle life prediction based on minimal data. We investigated 14 different machine learning models that were fed handcrafted features based on statistical data and split into 3 feature groups for testing. For deep learning models, we tested a variety of neural network models including different configurations of standard Recurrent Neural Networks, Gated Recurrent Units, and Long Short Term Memory with and without attention mechanism. Deep learning models were fed multivariate time series signals based on the raw data for each battery across the first 100 cycles. Our experiments revealed that the machine learning algorithms on handcrafted features performed particularly well, resulting in 10-20% average mean absolute percentage error. The best-performing algorithm was the Random Forest Regressor, which gave a minimum 9.8% mean absolute percentage error. Traditional machine learning models excelled due to their capability to comprehend general data set trends. In comparison, deep learning models were observed to perform particularly poorly on raw, limited data. Algorithms like GRU and RNNs that focused on capturing medium-range data dependencies were less adept at recognizing the gradual, slow trends critical for this task. Our investigation reveals that implementing machine learning models with hand-crafted features proves to be more effective than advanced deep learning models for predicting the remaining useful Lithium-ion battery life with limited data availability.

Verifying scientific claims presents a significantly greater challenge than verifying political or news-related claims. Unlike the relatively broad audience for political claims, the users of scientific claim verification systems can vary widely, ranging from researchers testing specific hypotheses to everyday users seeking information on a medication. Additionally, the evidence for scientific claims is often highly complex, involving technical terminology and intricate domain-specific concepts that require specialized models for accurate verification. Despite considerable interest from the research community, there is a noticeable lack of large-scale scientific claim verification datasets to benchmark and train effective models. To bridge this gap, we introduce two large-scale datasets, SciClaimHunt and SciClaimHunt_Num, derived from scientific research papers. We propose several baseline models tailored for scientific claim verification to assess the effectiveness of these datasets. Additionally, we evaluate models trained on SciClaimHunt and SciClaimHunt_Num against existing scientific claim verification datasets to gauge their quality and reliability. Furthermore, we conduct human evaluations of the claims in proposed datasets and perform error analysis to assess the effectiveness of the proposed baseline models. Our findings indicate that SciClaimHunt and SciClaimHunt_Num serve as highly reliable resources for training models in scientific claim verification.

We review some recent applications of machine learning to algebraic geometry and physics. Since problems in algebraic geometry can typically be reformulated as mappings between tensors, this makes them particularly amenable to supervised learning. Additionally, unsupervised methods can provide insight into the structure of such geometrical data. At the heart of this programme is the question of how geometry can be machine learned, and indeed how AI helps one to do mathematics. This is a chapter contribution to the book Machine learning and Algebraic Geometry, edited by A. Kasprzyk et al.

Recently, large language models (LLMs) have shown promising abilities to generate novel research ideas in science, a direction which coincides with many foundational principles in computational creativity (CC). In light of these developments, we present an idea generation system named Spark that couples retrieval-augmented idea generation using LLMs with a reviewer model named Judge trained on 600K scientific reviews from OpenReview. Our work is both a system demonstration and intended to inspire other CC researchers to explore grounding the generation and evaluation of scientific ideas within foundational CC principles. To this end, we release the annotated dataset used to train Judge, inviting other researchers to explore the use of LLMs for idea generation and creative evaluations.

In recent years, ML researchers have wrestled with defining and improving machine learning (ML) benchmarks and datasets. In parallel, some have trained a critical lens on the ethics of dataset creation and ML research. In this position paper, we highlight the entanglement of ethics with seemingly ``technical'' or ``scientific'' decisions about the design of ML benchmarks. Our starting point is the existence of multiple overlooked structural similarities between human intelligence benchmarks and ML benchmarks. Both types of benchmarks set standards for describing, evaluating, and comparing performance on tasks relevant to intelligence -- standards that many scholars of human intelligence have long recognized as value-laden. We use perspectives from feminist philosophy of science on IQ benchmarks and thick concepts in social science to argue that values need to be considered and documented when creating ML benchmarks. It is neither possible nor desirable to avoid this choice by creating value-neutral benchmarks. Finally, we outline practical recommendations for ML benchmark research ethics and ethics review.

Automated Machine Learning (AutoML) supports practitioners and researchers with the tedious task of designing machine learning pipelines and has recently achieved substantial success. In this paper, we introduce new AutoML approaches motivated by our winning submission to the second ChaLearn AutoML challenge. We develop PoSH Auto-sklearn, which enables AutoML systems to work well on large datasets under rigid time limits by using a new, simple and meta-feature-free meta-learning technique and by employing a successful bandit strategy for budget allocation. However, PoSH Auto-sklearn introduces even more ways of running AutoML and might make it harder for users to set it up correctly. Therefore, we also go one step further and study the design space of AutoML itself, proposing a solution towards truly hands-free AutoML. Together, these changes give rise to the next generation of our AutoML system, Auto-sklearn 2.0. We verify the improvements by these additions in an extensive experimental study on 39 AutoML benchmark datasets. We conclude the paper by comparing to other popular AutoML frameworks and Auto-sklearn 1.0, reducing the relative error by up to a factor of 4.5, and yielding a performance in 10 minutes that is substantially better than what Auto-sklearn 1.0 achieves within an hour.

Advancements in high-computing devices increase the necessity for improved and new understanding and development of smart manufacturing factories. Discrete-event models with simulators have been shown to be critical to architect, designing, building, and operating the manufacturing of semiconductor chips. The diffusion, implantation, and lithography machines have intricate processes due to their feedforward and feedback connectivity. The dataset collected from simulations of the factory models holds the promise of generating valuable machine-learning models. As surrogate data-based models, their executions are highly efficient compared to the physics-based counterpart models. For the development of surrogate models, it is beneficial to have publicly available benchmark simulation models that are grounded in factory models that have concise structures and accurate behaviors. Hence, in this research, a dataset is devised and constructed based on a benchmark model of an Intel semiconductor fabrication factory. The model is formalized using the Parallel Discrete-Event System Specification and executed using the DEVS-Suite simulator. The time series dataset is constructed using discrete-event time trajectories. This dataset is further analyzed and used to develop baseline univariate and multivariate machine learning models. The dataset can also be utilized in the machine learning community for behavioral analysis based on formalized and scalable component-based discrete-event models and simulations.

Inevitable domain and task discrepancies in real-world scenarios can impair the generalization performance of the pre-trained deep models for medical data. Therefore, we audaciously propose that we should build a general-purpose medical AI system that can be seamlessly adapted to downstream domains/tasks. Since the domain/task adaption procedures usually involve additional labeling work for the target data, designing a data-efficient adaption algorithm is desired to save the cost of transferring the learned knowledge. Our recent work found that vision-language models (VLMs) are efficient learners with extraordinary cross-domain ability. Therefore, in this work, we further explore the possibility of leveraging pre-trained VLMs as medical foundation models for building general-purpose medical AI, where we thoroughly investigate three machine-learning paradigms, i.e., domain/task-specialized learning, joint learning, and continual learning, for training the VLMs and evaluate their generalization performance on cross-domain and cross-task test sets. To alleviate the catastrophic forgetting during sequential training, we employ rehearsal learning and receive a sharp boost in terms of generalization capability. In a nutshell, our empirical evidence suggests that continual learning may be a practical and efficient learning paradigm for the medical foundation model. And we hope researchers can use our empirical evidence as basement to further explore the path toward medical foundation model.

The rapid advancement of Large Language Models (LLMs) and Large Multimodal Models (LMMs) has heightened the demand for AI-based scientific assistants capable of understanding scientific articles and figures. Despite progress, there remains a significant gap in evaluating models' comprehension of professional, graduate-level, and even PhD-level scientific content. Current datasets and benchmarks primarily focus on relatively simple scientific tasks and figures, lacking comprehensive assessments across diverse advanced scientific disciplines. To bridge this gap, we collected a multimodal, multidisciplinary dataset from open-access scientific articles published in Nature Communications journals. This dataset spans 72 scientific disciplines, ensuring both diversity and quality. We created benchmarks with various tasks and settings to comprehensively evaluate LMMs' capabilities in understanding scientific figures and content. Our evaluation revealed that these tasks are highly challenging: many open-source models struggled significantly, and even GPT-4V and GPT-4o faced difficulties. We also explored using our dataset as training resources by constructing visual instruction-following data, enabling the 7B LLaVA model to achieve performance comparable to GPT-4V/o on our benchmark. Additionally, we investigated the use of our interleaved article texts and figure images for pre-training LMMs, resulting in improvements on the material generation task. The source dataset, including articles, figures, constructed benchmarks, and visual instruction-following data, is open-sourced.

Self-supervised learning excels at learning representations from large amounts of data. At the same time, generative models offer the complementary property of learning information about the underlying data generation process. In this study, we aim at establishing a principled connection between these two paradigms and highlight the benefits of their complementarity. In particular, we perform an analysis of self-supervised learning objectives, elucidating the underlying probabilistic graphical models and presenting a standardized methodology for their derivation from first principles. The analysis suggests a natural means of integrating self-supervised learning with likelihood-based generative models. We instantiate this concept within the realm of cluster-based self-supervised learning and energy models, introducing a lower bound proven to reliably penalize the most important failure modes and unlocking full unification. Our theoretical findings are substantiated through experiments on synthetic and real-world data, including SVHN, CIFAR10, and CIFAR100, demonstrating that our objective function allows to jointly train a backbone network in a discriminative and generative fashion, consequently outperforming existing self-supervised learning strategies in terms of clustering, generation and out-of-distribution detection performance by a wide margin. We also demonstrate that the solution can be integrated into a neuro-symbolic framework to tackle a simple yet non-trivial instantiation of the symbol grounding problem. The code is publicly available at https://github.com/emsansone/GEDI.

Traditional machine learning systems are deployed under the closed-world setting, which requires the entire training data before the offline training process. However, real-world applications often face the incoming new classes, and a model should incorporate them continually. The learning paradigm is called Class-Incremental Learning (CIL). We propose a Python toolbox that implements several key algorithms for class-incremental learning to ease the burden of researchers in the machine learning community. The toolbox contains implementations of a number of founding works of CIL such as EWC and iCaRL, but also provides current state-of-the-art algorithms that can be used for conducting novel fundamental research. This toolbox, named PyCIL for Python Class-Incremental Learning, is available at https://github.com/G-U-N/PyCIL

Given the importance of remote sensing, surprisingly little attention has been paid to it by the representation learning community. To address it and to establish baselines and a common evaluation protocol in this domain, we provide simplified access to 5 diverse remote sensing datasets in a standardized form. Specifically, we investigate in-domain representation learning to develop generic remote sensing representations and explore which characteristics are important for a dataset to be a good source for remote sensing representation learning. The established baselines achieve state-of-the-art performance on these datasets.

Much of machine learning research focuses on producing models which perform well on benchmark tasks, in turn improving our understanding of the challenges associated with those tasks. From the perspective of ML researchers, the content of the task itself is largely irrelevant, and thus there have increasingly been calls for benchmark tasks to more heavily focus on problems which are of social or cultural relevance. In this work, we introduce Kuzushiji-MNIST, a dataset which focuses on Kuzushiji (cursive Japanese), as well as two larger, more challenging datasets, Kuzushiji-49 and Kuzushiji-Kanji. Through these datasets, we wish to engage the machine learning community into the world of classical Japanese literature. Dataset available at https://github.com/rois-codh/kmnist

Despite incredible recent advances in machine learning, building machine learning applications remains prohibitively time-consuming and expensive for all but the best-trained, best-funded engineering organizations. This expense comes not from a need for new and improved statistical models but instead from a lack of systems and tools for supporting end-to-end machine learning application development, from data preparation and labeling to productionization and monitoring. In this document, we outline opportunities for infrastructure supporting usable, end-to-end machine learning applications in the context of the nascent DAWN (Data Analytics for What's Next) project at Stanford.

In many scientific fields, large language models (LLMs) have revolutionized the way text and other modalities of data (e.g., molecules and proteins) are handled, achieving superior performance in various applications and augmenting the scientific discovery process. Nevertheless, previous surveys on scientific LLMs often concentrate on one or two fields or a single modality. In this paper, we aim to provide a more holistic view of the research landscape by unveiling cross-field and cross-modal connections between scientific LLMs regarding their architectures and pre-training techniques. To this end, we comprehensively survey over 260 scientific LLMs, discuss their commonalities and differences, as well as summarize pre-training datasets and evaluation tasks for each field and modality. Moreover, we investigate how LLMs have been deployed to benefit scientific discovery. Resources related to this survey are available at https://github.com/yuzhimanhua/Awesome-Scientific-Language-Models.

For tasks like code synthesis from natural language, code retrieval, and code summarization, data-driven models have shown great promise. However, creating these models require parallel data between natural language (NL) and code with fine-grained alignments. Stack Overflow (SO) is a promising source to create such a data set: the questions are diverse and most of them have corresponding answers with high-quality code snippets. However, existing heuristic methods (e.g., pairing the title of a post with the code in the accepted answer) are limited both in their coverage and the correctness of the NL-code pairs obtained. In this paper, we propose a novel method to mine high-quality aligned data from SO using two sets of features: hand-crafted features considering the structure of the extracted snippets, and correspondence features obtained by training a probabilistic model to capture the correlation between NL and code using neural networks. These features are fed into a classifier that determines the quality of mined NL-code pairs. Experiments using Python and Java as test beds show that the proposed method greatly expands coverage and accuracy over existing mining methods, even when using only a small number of labeled examples. Further, we find that reasonable results are achieved even when training the classifier on one language and testing on another, showing promise for scaling NL-code mining to a wide variety of programming languages beyond those for which we are able to annotate data.

The recent advances in neural language models have also been successfully applied to the field of chemistry, offering generative solutions for classical problems in molecular design and synthesis planning. These new methods have the potential to optimize laboratory operations and fuel a new era of data-driven automation in scientific discovery. However, specialized models are still typically required for each task, leading to the need for problem-specific fine-tuning and neglecting task interrelations. The main obstacle in this field is the lack of a unified representation between natural language and chemical representations, complicating and limiting human-machine interaction. Here, we propose a multi-domain, multi-task language model to solve a wide range of tasks in both the chemical and natural language domains. By leveraging multi-task learning, our model can handle chemical and natural language concurrently, without requiring expensive pre-training on single domains or task-specific models. Interestingly, sharing weights across domains remarkably improves our model when benchmarked against state-of-the-art baselines on single-domain and cross-domain tasks. In particular, sharing information across domains and tasks gives rise to large improvements in cross-domain tasks, the magnitude of which increase with scale, as measured by more than a dozen of relevant metrics. Our work suggests that such models can robustly and efficiently accelerate discovery in physical sciences by superseding problem-specific fine-tuning and enhancing human-model interactions.

Machine learning, notably deep learning, has significantly propelled molecular investigations within the biochemical sphere. Traditionally, modeling for such research has centered around a handful of paradigms. For instance, the prediction paradigm is frequently deployed for tasks such as molecular property prediction. To enhance the generation and decipherability of purely data-driven models, scholars have integrated biochemical domain knowledge into these molecular study models. This integration has sparked a surge in paradigm transfer, which is solving one molecular learning task by reformulating it as another one. With the emergence of Large Language Models, these paradigms have demonstrated an escalating trend towards harmonized unification. In this work, we delineate a literature survey focused on knowledge-informed molecular learning from the perspective of paradigm transfer. We classify the paradigms, scrutinize their methodologies, and dissect the contribution of domain knowledge. Moreover, we encapsulate prevailing trends and identify intriguing avenues for future exploration in molecular learning.

The success of the machine learning field has reliably depended on training on large datasets. While effective, this trend comes at an extraordinary cost. This is due to two deeply intertwined factors: the size of models and the size of datasets. While promising research efforts focus on reducing the size of models, the other half of the equation remains fairly mysterious. Indeed, it is surprising that the standard approach to training remains to iterate over and over, uniformly sampling the training dataset. In this paper we explore a series of alternative training paradigms that leverage insights from hard-data-mining and dropout, simple enough to implement and use that can become the new training standard. The proposed Progressive Data Dropout reduces the number of effective epochs to as little as 12.4% of the baseline. This savings actually do not come at any cost for accuracy. Surprisingly, the proposed method improves accuracy by up to 4.82%. Our approach requires no changes to model architecture or optimizer, and can be applied across standard training pipelines, thus posing an excellent opportunity for wide adoption. Code can be found here: https://github.com/bazyagami/LearningWithRevision

Modern climate projections lack adequate spatial and temporal resolution due to computational constraints. A consequence is inaccurate and imprecise predictions of critical processes such as storms. Hybrid methods that combine physics with machine learning (ML) have introduced a new generation of higher fidelity climate simulators that can sidestep Moore's Law by outsourcing compute-hungry, short, high-resolution simulations to ML emulators. However, this hybrid ML-physics simulation approach requires domain-specific treatment and has been inaccessible to ML experts because of lack of training data and relevant, easy-to-use workflows. We present ClimSim, the largest-ever dataset designed for hybrid ML-physics research. It comprises multi-scale climate simulations, developed by a consortium of climate scientists and ML researchers. It consists of 5.7 billion pairs of multivariate input and output vectors that isolate the influence of locally-nested, high-resolution, high-fidelity physics on a host climate simulator's macro-scale physical state. The dataset is global in coverage, spans multiple years at high sampling frequency, and is designed such that resulting emulators are compatible with downstream coupling into operational climate simulators. We implement a range of deterministic and stochastic regression baselines to highlight the ML challenges and their scoring. The data (https://huggingface.co/datasets/LEAP/ClimSim_high-res, https://huggingface.co/datasets/LEAP/ClimSim_low-res, and https://huggingface.co/datasets/LEAP/ClimSim_low-res_aqua-planet) and code (https://leap-stc.github.io/ClimSim) are released openly to support the development of hybrid ML-physics and high-fidelity climate simulations for the benefit of science and society.

We analyze how well pre-trained large language models (e.g., Llama2, GPT-4, Claude 3, etc) can do linear and non-linear regression when given in-context examples, without any additional training or gradient updates. Our findings reveal that several large language models (e.g., GPT-4, Claude 3) are able to perform regression tasks with a performance rivaling (or even outperforming) that of traditional supervised methods such as Random Forest, Bagging, or Gradient Boosting. For example, on the challenging Friedman #2 regression dataset, Claude 3 outperforms many supervised methods such as AdaBoost, SVM, Random Forest, KNN, or Gradient Boosting. We then investigate how well the performance of large language models scales with the number of in-context exemplars. We borrow from the notion of regret from online learning and empirically show that LLMs are capable of obtaining a sub-linear regret.

Machine learning (ML) requires using energy to carry out computations during the model training process. The generation of this energy comes with an environmental cost in terms of greenhouse gas emissions, depending on quantity used and the energy source. Existing research on the environmental impacts of ML has been limited to analyses covering a small number of models and does not adequately represent the diversity of ML models and tasks. In the current study, we present a survey of the carbon emissions of 95 ML models across time and different tasks in natural language processing and computer vision. We analyze them in terms of the energy sources used, the amount of CO2 emissions produced, how these emissions evolve across time and how they relate to model performance. We conclude with a discussion regarding the carbon footprint of our field and propose the creation of a centralized repository for reporting and tracking these emissions.

Using the weights of trained Neural Network (NN) models as data modality has recently gained traction as a research field - dubbed Weight Space Learning (WSL). Multiple recent works propose WSL methods to analyze models, evaluate methods, or synthesize weights. Weight space learning methods require populations of trained models as datasets for development and evaluation. However, existing collections of models - called `model zoos' - are unstructured or follow a rudimentary definition of diversity. In parallel, work rooted in statistical physics has identified phases and phase transitions in NN models. Models are homogeneous within the same phase but qualitatively differ from one phase to another. We combine the idea of `model zoos' with phase information to create a controlled notion of diversity in populations. We introduce 12 large-scale zoos that systematically cover known phases and vary over model architecture, size, and datasets. These datasets cover different modalities, such as computer vision, natural language processing, and scientific ML. For every model, we compute loss landscape metrics and validate full coverage of the phases. With this dataset, we provide the community with a resource with a wide range of potential applications for WSL and beyond. Evidence suggests the loss landscape phase plays a role in applications such as model training, analysis, or sparsification. We demonstrate this in an exploratory study of the downstream methods like transfer learning or model weights averaging.

Screwdriving is one of the most popular industrial processes. As such, it is increasingly common to automate that procedure by using various robots. Even though the automation increases the efficiency of the screwdriving process, if the process is not monitored correctly, faults may occur during operation, which can impact the effectiveness and quality of assembly. Machine Learning (ML) has the potential to detect those undesirable events and limit their impact. In order to do so, first a dataset that fully describes the operation of an industrial robot performing automated screwdriving must be available. This report describes a dataset created using a UR3e series robot and OnRobot Screwdriver. We create different scenarios and introduce 4 types of anomalies to the process while all available robot and screwdriver sensors are continuously recorded. The resulting data contains 2042 samples of normal and anomalous robot operation. Brief ML benchmarks using this data are also provided, showcasing the data's suitability and potential for further analysis and experimentation.

Machine learning (ML) models hold the promise of transforming atomic simulations by delivering quantum chemical accuracy at a fraction of the computational cost. Realization of this potential would enable high-throughout, high-accuracy molecular screening campaigns to explore vast regions of chemical space and facilitate ab initio simulations at sizes and time scales that were previously inaccessible. However, a fundamental challenge to creating ML models that perform well across molecular chemistry is the lack of comprehensive data for training. Despite substantial efforts in data generation, no large-scale molecular dataset exists that combines broad chemical diversity with a high level of accuracy. To address this gap, Meta FAIR introduces Open Molecules 2025 (OMol25), a large-scale dataset composed of more than 100 million density functional theory (DFT) calculations at the omegaB97M-V/def2-TZVPD level of theory, representing billions of CPU core-hours of compute. OMol25 uniquely blends elemental, chemical, and structural diversity including: 83 elements, a wide-range of intra- and intermolecular interactions, explicit solvation, variable charge/spin, conformers, and reactive structures. There are ~83M unique molecular systems in OMol25 covering small molecules, biomolecules, metal complexes, and electrolytes, including structures obtained from existing datasets. OMol25 also greatly expands on the size of systems typically included in DFT datasets, with systems of up to 350 atoms. In addition to the public release of the data, we provide baseline models and a comprehensive set of model evaluations to encourage community engagement in developing the next-generation ML models for molecular chemistry.

In this paper, we present a novel approach to knowledge extraction and retrieval using Natural Language Processing (NLP) techniques for material science. Our goal is to automatically mine structured knowledge from millions of research articles in the field of polycrystalline materials and make it easily accessible to the broader community. The proposed method leverages NLP techniques such as entity recognition and document classification to extract relevant information and build an extensive knowledge base, from a collection of 9.5 Million publications. The resulting knowledge base is integrated into a search engine, which enables users to search for information about specific materials, properties, and experiments with greater precision than traditional search engines like Google. We hope our results can enable material scientists quickly locate desired experimental procedures, compare their differences, and even inspire them to design new experiments. Our website will be available at Github https://github.com/Xianjun-Yang/PcMSP.git soon.

We present MatSci-NLP, a natural language benchmark for evaluating the performance of natural language processing (NLP) models on materials science text. We construct the benchmark from publicly available materials science text data to encompass seven different NLP tasks, including conventional NLP tasks like named entity recognition and relation classification, as well as NLP tasks specific to materials science, such as synthesis action retrieval which relates to creating synthesis procedures for materials. We study various BERT-based models pretrained on different scientific text corpora on MatSci-NLP to understand the impact of pretraining strategies on understanding materials science text. Given the scarcity of high-quality annotated data in the materials science domain, we perform our fine-tuning experiments with limited training data to encourage the generalize across MatSci-NLP tasks. Our experiments in this low-resource training setting show that language models pretrained on scientific text outperform BERT trained on general text. MatBERT, a model pretrained specifically on materials science journals, generally performs best for most tasks. Moreover, we propose a unified text-to-schema for multitask learning on \benchmark and compare its performance with traditional fine-tuning methods. In our analysis of different training methods, we find that our proposed text-to-schema methods inspired by question-answering consistently outperform single and multitask NLP fine-tuning methods. The code and datasets are publicly available at https://github.com/BangLab-UdeM-Mila/NLP4MatSci-ACL23.

As machine learning systems become ubiquitous, there has been a surge of interest in interpretable machine learning: systems that provide explanation for their outputs. These explanations are often used to qualitatively assess other criteria such as safety or non-discrimination. However, despite the interest in interpretability, there is very little consensus on what interpretable machine learning is and how it should be measured. In this position paper, we first define interpretability and describe when interpretability is needed (and when it is not). Next, we suggest a taxonomy for rigorous evaluation and expose open questions towards a more rigorous science of interpretable machine learning.

Automated machine learning (AutoML) is a collection of techniques designed to automate the machine learning development process. While traditional AutoML approaches have been successfully applied in several critical steps of model development (e.g. hyperparameter optimization), there lacks a AutoML system that automates the entire end-to-end model production workflow. To fill this blank, we present AutoMMLab, a general-purpose LLM-empowered AutoML system that follows user's language instructions to automate the whole model production workflow for computer vision tasks. The proposed AutoMMLab system effectively employs LLMs as the bridge to connect AutoML and OpenMMLab community, empowering non-expert individuals to easily build task-specific models via a user-friendly language interface. Specifically, we propose RU-LLaMA to understand users' request and schedule the whole pipeline, and propose a novel LLM-based hyperparameter optimizer called HPO-LLaMA to effectively search for the optimal hyperparameters. Experiments show that our AutoMMLab system is versatile and covers a wide range of mainstream tasks, including classification, detection, segmentation and keypoint estimation. We further develop a new benchmark, called LAMP, for studying key components in the end-to-end prompt-based model training pipeline. Code, model, and data will be released.

The burgeoning utilization of Large Language Models (LLMs) in scientific research necessitates advanced benchmarks capable of evaluating their understanding and application of scientific knowledge comprehensively. To address this need, we introduce the SciKnowEval benchmark, a novel framework that systematically evaluates LLMs across five progressive levels of scientific knowledge: studying extensively, inquiring earnestly, thinking profoundly, discerning clearly, and practicing assiduously. These levels aim to assess the breadth and depth of scientific knowledge in LLMs, including knowledge coverage, inquiry and exploration capabilities, reflection and reasoning abilities, ethic and safety considerations, as well as practice proficiency. Specifically, we take biology and chemistry as the two instances of SciKnowEval and construct a dataset encompassing 50K multi-level scientific problems and solutions. By leveraging this dataset, we benchmark 20 leading open-source and proprietary LLMs using zero-shot and few-shot prompting strategies. The results reveal that despite achieving state-of-the-art performance, the proprietary LLMs still have considerable room for improvement, particularly in addressing scientific computations and applications. We anticipate that SciKnowEval will establish a comprehensive standard for benchmarking LLMs in science research and discovery, and promote the development of LLMs that integrate scientific knowledge with strong safety awareness. The dataset and code are publicly available at https://github.com/hicai-zju/sciknoweval .

Satellite connectivity is gaining increased attention as the demand for seamless internet access, especially in transportation and remote areas, continues to grow. For fast-moving objects such as aircraft, vehicles, or trains, satellite connectivity is critical due to their mobility and frequent presence in areas without terrestrial coverage. Maintaining reliable connectivity in these cases requires frequent switching between satellite beams, constellations, or orbits. To enhance user experience and address challenges like long switching times, Machine Learning (ML) algorithms can analyze historical connectivity data and predict network quality at specific locations. This allows for proactive measures, such as network switching before connectivity issues arise. In this paper, we analyze a real dataset of communication between a Geostationary Orbit (GEO) satellite and aircraft over multiple flights, using ML to predict signal quality. Our prediction model achieved an F1 score of 0.97 on the test data, demonstrating the accuracy of machine learning in predicting signal quality during flight. By enabling seamless broadband service, including roaming between different satellite constellations and providers, our model addresses the need for real-time predictions of signal quality. This approach can further be adapted to automate satellite and beam-switching mechanisms to improve overall communication efficiency. The model can also be retrained and applied to any moving object with satellite connectivity, using customized datasets, including connected vehicles and trains.

Self-supervised features are the cornerstone of modern machine learning systems. They are typically pre-trained on data collections whose construction and curation typically require extensive human effort. This manual process has some limitations similar to those encountered in supervised learning, e.g., the crowd-sourced selection of data is costly and time-consuming, preventing scaling the dataset size. In this work, we consider the problem of automatic curation of high-quality datasets for self-supervised pre-training. We posit that such datasets should be large, diverse and balanced, and propose a clustering-based approach for building ones satisfying all these criteria. Our method involves successive and hierarchical applications of k-means on a large and diverse data repository to obtain clusters that distribute uniformly among data concepts, followed by a hierarchical, balanced sampling step from these clusters. Extensive experiments on three different data domains including web-based images, satellite images and text show that features trained on our automatically curated datasets outperform those trained on uncurated data while being on par or better than ones trained on manually curated data.

In this study, we approached the Hit Song Prediction problem, which aims to predict which songs will become Billboard hits. We gathered a dataset of nearly 18500 hit and non-hit songs and extracted their audio features using the Spotify Web API. We test four machine-learning models on our dataset. We were able to predict the Billboard success of a song with approximately 86\% accuracy. The most succesful algorithms were Random Forest and Support Vector Machine.

Forecasts of future events are essential inputs into informed decision-making. Machine learning (ML) systems have the potential to deliver forecasts at scale, but there is no framework for evaluating the accuracy of ML systems on a standardized set of forecasting questions. To address this gap, we introduce ForecastBench: a dynamic benchmark that evaluates the accuracy of ML systems on an automatically generated and regularly updated set of 1,000 forecasting questions. To avoid any possibility of data leakage, ForecastBench is comprised solely of questions about future events that have no known answer at the time of submission. We quantify the capabilities of current ML systems by collecting forecasts from expert (human) forecasters, the general public, and LLMs on a random subset of questions from the benchmark (N=200). While LLMs have achieved super-human performance on many benchmarks, they perform less well here: expert forecasters outperform the top-performing LLM (p-value <0.001). We display system and human scores in a public leaderboard at www.forecastbench.org.

Recently, multimodal large language models (MLLMs) have achieved significant advancements across various domains, and corresponding evaluation benchmarks have been continuously refined and improved. In this process, benchmarks in the scientific domain have played an important role in assessing the reasoning capabilities of MLLMs. However, existing benchmarks still face three key challenges: 1) Insufficient evaluation of models' reasoning abilities in multilingual scenarios; 2) Inadequate assessment of MLLMs' comprehensive modality coverage; 3) Lack of fine-grained annotation of scientific knowledge points. To address these gaps, we propose MME-SCI, a comprehensive and challenging benchmark. We carefully collected 1,019 high-quality question-answer pairs, which involve 3 distinct evaluation modes. These pairs cover four subjects, namely mathematics, physics, chemistry, and biology, and support five languages: Chinese, English, French, Spanish, and Japanese. We conducted extensive experiments on 16 open-source models and 4 closed-source models, and the results demonstrate that MME-SCI is widely challenging for existing MLLMs. For instance, under the Image-only evaluation mode, o4-mini achieved accuracy of only 52.11%, 24.73%, 36.57%, and 29.80% in mathematics, physics, chemistry, and biology, respectively, indicating a significantly higher difficulty level compared to existing benchmarks. More importantly, using MME-SCI's multilingual and fine-grained knowledge attributes, we analyzed existing models' performance in depth and identified their weaknesses in specific domains. The Data and Evaluation Code are available at https://github.com/JCruan519/MME-SCI.

Large language models (LLMs) have achieved huge success for their general knowledge and ability to solve a wide spectrum of tasks in natural language processing (NLP). Due to their impressive abilities, LLMs have shed light on potential inter-discipline applications to foster scientific discoveries of a specific domain by using artificial intelligence (AI for science, AI4S). In the meantime, utilizing NLP techniques in geoscience research and practice is wide and convoluted, contributing from knowledge extraction and document classification to question answering and knowledge discovery. In this work, we take the initial step to leverage LLM for science, through a rather straightforward approach. We try to specialize an LLM into geoscience, by further pre-training the model with a vast amount of texts in geoscience, as well as supervised fine-tuning (SFT) the resulting model with our custom collected instruction tuning dataset. These efforts result in a model GeoGalactica consisting of 30 billion parameters. To our best knowledge, it is the largest language model for the geoscience domain. More specifically, GeoGalactica is from further pre-training of Galactica. We train GeoGalactica over a geoscience-related text corpus containing 65 billion tokens curated from extensive data sources in the big science project Deep-time Digital Earth (DDE), preserving as the largest geoscience-specific text corpus. Then we fine-tune the model with 1 million pairs of instruction-tuning data consisting of questions that demand professional geoscience knowledge to answer. In this technical report, we will illustrate in detail all aspects of GeoGalactica, including data collection, data cleaning, base model selection, pre-training, SFT, and evaluation. We open-source our data curation tools and the checkpoints of GeoGalactica during the first 3/4 of pre-training.

Machine learning as a discipline has seen an incredible surge of interest in recent years due in large part to a perfect storm of new theory, superior tooling, renewed interest in its capabilities. We present in this paper a framework named Flux that shows how further refinement of the core ideas of machine learning, built upon the foundation of the Julia programming language, can yield an environment that is simple, easily modifiable, and performant. We detail the fundamental principles of Flux as a framework for differentiable programming, give examples of models that are implemented within Flux to display many of the language and framework-level features that contribute to its ease of use and high productivity, display internal compiler techniques used to enable the acceleration and performance that lies at the heart of Flux, and finally give an overview of the larger ecosystem that Flux fits inside of.

The trustworthy machine learning (ML) community is increasingly recognizing the crucial need for models capable of selectively 'unlearning' data points after training. This leads to the problem of machine unlearning (MU), aiming to eliminate the influence of chosen data points on model performance, while still maintaining the model's utility post-unlearning. Despite various MU methods for data influence erasure, evaluations have largely focused on random data forgetting, ignoring the vital inquiry into which subset should be chosen to truly gauge the authenticity of unlearning performance. To tackle this issue, we introduce a new evaluative angle for MU from an adversarial viewpoint. We propose identifying the data subset that presents the most significant challenge for influence erasure, i.e., pinpointing the worst-case forget set. Utilizing a bi-level optimization principle, we amplify unlearning challenges at the upper optimization level to emulate worst-case scenarios, while simultaneously engaging in standard training and unlearning at the lower level, achieving a balance between data influence erasure and model utility. Our proposal offers a worst-case evaluation of MU's resilience and effectiveness. Through extensive experiments across different datasets (including CIFAR-10, 100, CelebA, Tiny ImageNet, and ImageNet) and models (including both image classifiers and generative models), we expose critical pros and cons in existing (approximate) unlearning strategies. Our results illuminate the complex challenges of MU in practice, guiding the future development of more accurate and robust unlearning algorithms. The code is available at https://github.com/OPTML-Group/Unlearn-WorstCase.

Many machine learning algorithms are trained and evaluated by splitting data from a single source into training and test sets. While such focus on in-distribution learning scenarios has led to interesting advancement, it has not been able to tell if models are relying on dataset biases as shortcuts for successful prediction (e.g., using snow cues for recognising snowmobiles), resulting in biased models that fail to generalise when the bias shifts to a different class. The cross-bias generalisation problem has been addressed by de-biasing training data through augmentation or re-sampling, which are often prohibitive due to the data collection cost (e.g., collecting images of a snowmobile on a desert) and the difficulty of quantifying or expressing biases in the first place. In this work, we propose a novel framework to train a de-biased representation by encouraging it to be different from a set of representations that are biased by design. This tactic is feasible in many scenarios where it is much easier to define a set of biased representations than to define and quantify bias. We demonstrate the efficacy of our method across a variety of synthetic and real-world biases; our experiments show that the method discourages models from taking bias shortcuts, resulting in improved generalisation. Source code is available at https://github.com/clovaai/rebias.