new

Get trending papers in your email inbox!

Subscribe

Daily Papers

byAK and the research community

Oct 16

Open Materials 2024 (OMat24) Inorganic Materials Dataset and Models

The ability to discover new materials with desirable properties is critical for numerous applications from helping mitigate climate change to advances in next generation computing hardware. AI has the potential to accelerate materials discovery and design by more effectively exploring the chemical space compared to other computational methods or by trial-and-error. While substantial progress has been made on AI for materials data, benchmarks, and models, a barrier that has emerged is the lack of publicly available training data and open pre-trained models. To address this, we present a Meta FAIR release of the Open Materials 2024 (OMat24) large-scale open dataset and an accompanying set of pre-trained models. OMat24 contains over 110 million density functional theory (DFT) calculations focused on structural and compositional diversity. Our EquiformerV2 models achieve state-of-the-art performance on the Matbench Discovery leaderboard and are capable of predicting ground-state stability and formation energies to an F1 score above 0.9 and an accuracy of 20 meV/atom, respectively. We explore the impact of model size, auxiliary denoising objectives, and fine-tuning on performance across a range of datasets including OMat24, MPtraj, and Alexandria. The open release of the OMat24 dataset and models enables the research community to build upon our efforts and drive further advancements in AI-assisted materials science.

  • 9 authors
·
Oct 16, 2024 1

DCSEG: Decoupled 3D Open-Set Segmentation using Gaussian Splatting

Open-set 3D segmentation represents a major point of interest for multiple downstream robotics and augmented/virtual reality applications. We present a decoupled 3D segmentation pipeline to ensure modularity and adaptability to novel 3D representations as well as semantic segmentation foundation models. We first reconstruct a scene with 3D Gaussians and learn class-agnostic features through contrastive supervision from a 2D instance proposal network. These 3D features are then clustered to form coarse object- or part-level masks. Finally, we match each 3D cluster to class-aware masks predicted by a 2D open-vocabulary segmentation model, assigning semantic labels without retraining the 3D representation. Our decoupled design (1) provides a plug-and-play interface for swapping different 2D or 3D modules, (2) ensures multi-object instance segmentation at no extra cost, and (3) leverages rich 3D geometry for robust scene understanding. We evaluate on synthetic and real-world indoor datasets, demonstrating improved performance over comparable NeRF-based pipelines on mIoU and mAcc, particularly for challenging or long-tail classes. We also show how varying the 2D backbone affects the final segmentation, highlighting the modularity of our framework. These results confirm that decoupling 3D mask proposal and semantic classification can deliver flexible, efficient, and open-vocabulary 3D segmentation.

  • 3 authors
·
Dec 14, 2024

Differentiability and Optimization of Multiparameter Persistent Homology

Real-valued functions on geometric data -- such as node attributes on a graph -- can be optimized using descriptors from persistent homology, allowing the user to incorporate topological terms in the loss function. When optimizing a single real-valued function (the one-parameter setting), there is a canonical choice of descriptor for persistent homology: the barcode. The operation mapping a real-valued function to its barcode is differentiable almost everywhere, and the convergence of gradient descent for losses using barcodes is relatively well understood. When optimizing a vector-valued function (the multiparameter setting), there is no unique choice of descriptor for multiparameter persistent homology, and many distinct descriptors have been proposed. This calls for the development of a general framework for differentiability and optimization that applies to a wide range of multiparameter homological descriptors. In this article, we develop such a framework and show that it encompasses well-known descriptors of different flavors, such as signed barcodes and the multiparameter persistence landscape. We complement the theory with numerical experiments supporting the idea that optimizing multiparameter homological descriptors can lead to improved performances compared to optimizing one-parameter descriptors, even when using the simplest and most efficiently computable multiparameter descriptors.

  • 5 authors
·
Jun 11, 2024

Self-Supervised Contrastive Learning for Robust Audio-Sheet Music Retrieval Systems

Linking sheet music images to audio recordings remains a key problem for the development of efficient cross-modal music retrieval systems. One of the fundamental approaches toward this task is to learn a cross-modal embedding space via deep neural networks that is able to connect short snippets of audio and sheet music. However, the scarcity of annotated data from real musical content affects the capability of such methods to generalize to real retrieval scenarios. In this work, we investigate whether we can mitigate this limitation with self-supervised contrastive learning, by exposing a network to a large amount of real music data as a pre-training step, by contrasting randomly augmented views of snippets of both modalities, namely audio and sheet images. Through a number of experiments on synthetic and real piano data, we show that pre-trained models are able to retrieve snippets with better precision in all scenarios and pre-training configurations. Encouraged by these results, we employ the snippet embeddings in the higher-level task of cross-modal piece identification and conduct more experiments on several retrieval configurations. In this task, we observe that the retrieval quality improves from 30% up to 100% when real music data is present. We then conclude by arguing for the potential of self-supervised contrastive learning for alleviating the annotated data scarcity in multi-modal music retrieval models.

  • 3 authors
·
Sep 21, 2023

Antagonising explanation and revealing bias directly through sequencing and multimodal inference

Deep generative models produce data according to a learned representation, e.g. diffusion models, through a process of approximation computing possible samples. Approximation can be understood as reconstruction and the large datasets used to train models as sets of records in which we represent the physical world with some data structure (photographs, audio recordings, manuscripts). During the process of reconstruction, e.g., image frames develop each timestep towards a textual input description. While moving forward in time, frame sets are shaped according to learned bias and their production, we argue here, can be considered as going back in time; not by inspiration on the backward diffusion process but acknowledging culture is specifically marked in the records. Futures of generative modelling, namely in film and audiovisual arts, can benefit by dealing with diffusion systems as a process to compute the future by inevitably being tied to the past, if acknowledging the records as to capture fields of view at a specific time, and to correlate with our own finite memory ideals. Models generating new data distributions can target video production as signal processors and by developing sequences through timelines we ourselves also go back to decade-old algorithmic and multi-track methodologies revealing the actual predictive failure of contemporary approaches to synthesis in moving image, both as relevant to composition and not explanatory.

  • 3 authors
·
Aug 25, 2023

Crystal Structure Generation with Autoregressive Large Language Modeling

The generation of plausible crystal structures is often the first step in predicting the structure and properties of a material from its chemical composition. Quickly generating and predicting inorganic crystal structures is important for the discovery of new materials, which can target applications such as energy or electronic devices. However, most current methods for crystal structure prediction are computationally expensive, slowing the pace of innovation. Seeding structure prediction algorithms with quality generated candidates can overcome a major bottleneck. Here, we introduce CrystaLLM, a methodology for the versatile generation of crystal structures, based on the autoregressive large language modeling (LLM) of the Crystallographic Information File (CIF) format. Trained on millions of CIF files, CrystaLLM focuses on modeling crystal structures through text. CrystaLLM can produce plausible crystal structures for a wide range of inorganic compounds unseen in training, as demonstrated by ab initio simulations. The integration with predictors of formation energy permits the use of a Monte Carlo Tree Search algorithm to improve the generation of meaningful structures. Our approach challenges conventional representations of crystals, and demonstrates the potential of LLMs for learning effective 'world models' of crystal chemistry, which will lead to accelerated discovery and innovation in materials science.

  • 3 authors
·
Jul 10, 2023

Supervised Topical Key Phrase Extraction of News Stories using Crowdsourcing, Light Filtering and Co-reference Normalization

Fast and effective automated indexing is critical for search and personalized services. Key phrases that consist of one or more words and represent the main concepts of the document are often used for the purpose of indexing. In this paper, we investigate the use of additional semantic features and pre-processing steps to improve automatic key phrase extraction. These features include the use of signal words and freebase categories. Some of these features lead to significant improvements in the accuracy of the results. We also experimented with 2 forms of document pre-processing that we call light filtering and co-reference normalization. Light filtering removes sentences from the document, which are judged peripheral to its main content. Co-reference normalization unifies several written forms of the same named entity into a unique form. We also needed a "Gold Standard" - a set of labeled documents for training and evaluation. While the subjective nature of key phrase selection precludes a true "Gold Standard", we used Amazon's Mechanical Turk service to obtain a useful approximation. Our data indicates that the biggest improvements in performance were due to shallow semantic features, news categories, and rhetorical signals (nDCG 78.47% vs. 68.93%). The inclusion of deeper semantic features such as Freebase sub-categories was not beneficial by itself, but in combination with pre-processing, did cause slight improvements in the nDCG scores.

  • 5 authors
·
Jun 20, 2013

LLM See, LLM Do: Guiding Data Generation to Target Non-Differentiable Objectives

The widespread adoption of synthetic data raises new questions about how models generating the data can influence other large language models (LLMs) via distilled data. To start, our work exhaustively characterizes the impact of passive inheritance of model properties by systematically studying the consequences of synthetic data integration. We provide one of the most comprehensive studies to-date of how the source of synthetic data shapes models' internal biases, calibration and generations' textual attributes and preferences. We find that models are surprisingly sensitive towards certain attributes even when the synthetic data prompts appear "neutral". which invites the question whether this sensitivity can be exploited for good. Our findings invite the question can we explicitly steer the models towards the properties we want at test time by exploiting the data generation process? This would have historically been considered infeasible due to the cost of collecting data with a specific characteristic or objective in mind. However, improvement in the quality of synthetic data, as well as a shift towards general-purpose models designed to follow a diverse way of instructions, means this question is timely. We propose active inheritance as a term to describe intentionally constraining synthetic data according to a non-differentiable objective. We demonstrate how active inheritance can steer the generation profiles of models towards desirable non-differentiable attributes, e.g. high lexical diversity or low toxicity.

  • 5 authors
·
Jul 1, 2024

ProNeRF: Learning Efficient Projection-Aware Ray Sampling for Fine-Grained Implicit Neural Radiance Fields

Recent advances in neural rendering have shown that, albeit slow, implicit compact models can learn a scene's geometries and view-dependent appearances from multiple views. To maintain such a small memory footprint but achieve faster inference times, recent works have adopted `sampler' networks that adaptively sample a small subset of points along each ray in the implicit neural radiance fields. Although these methods achieve up to a 10times reduction in rendering time, they still suffer from considerable quality degradation compared to the vanilla NeRF. In contrast, we propose ProNeRF, which provides an optimal trade-off between memory footprint (similar to NeRF), speed (faster than HyperReel), and quality (better than K-Planes). ProNeRF is equipped with a novel projection-aware sampling (PAS) network together with a new training strategy for ray exploration and exploitation, allowing for efficient fine-grained particle sampling. Our ProNeRF yields state-of-the-art metrics, being 15-23x faster with 0.65dB higher PSNR than NeRF and yielding 0.95dB higher PSNR than the best published sampler-based method, HyperReel. Our exploration and exploitation training strategy allows ProNeRF to learn the full scenes' color and density distributions while also learning efficient ray sampling focused on the highest-density regions. We provide extensive experimental results that support the effectiveness of our method on the widely adopted forward-facing and 360 datasets, LLFF and Blender, respectively.

  • 3 authors
·
Dec 13, 2023

A flexible framework for accurate LiDAR odometry, map manipulation, and localization

LiDAR-based SLAM is a core technology for autonomous vehicles and robots. One key contribution of this work to 3D LiDAR SLAM and localization is a fierce defense of view-based maps (pose graphs with time-stamped sensor readings) as the fundamental representation of maps. As will be shown, they allow for the greatest flexibility, enabling the posterior generation of arbitrary metric maps optimized for particular tasks, e.g. obstacle avoidance, real-time localization. Moreover, this work introduces a new framework in which mapping pipelines can be defined without coding, defining the connections of a network of reusable blocks much like deep-learning networks are designed by connecting layers of standardized elements. We also introduce tightly-coupled estimation of linear and angular velocity vectors within the Iterative Closest Point (ICP)-like optimizer, leading to superior robustness against aggressive motion profiles without the need for an IMU. Extensive experimental validation reveals that the proposal compares well to, or improves, former state-of-the-art (SOTA) LiDAR odometry systems, while also successfully mapping some hard sequences where others diverge. A proposed self-adaptive configuration has been used, without parameter changes, for all 3D LiDAR datasets with sensors between 16 and 128 rings, and has been extensively tested on 83 sequences over more than 250~km of automotive, hand-held, airborne, and quadruped LiDAR datasets, both indoors and outdoors. The system flexibility is demonstrated with additional configurations for 2D LiDARs and for building 3D NDT-like maps. The framework is open-sourced online: https://github.com/MOLAorg/mola

  • 1 authors
·
Jul 29, 2024

AgentsNet: Coordination and Collaborative Reasoning in Multi-Agent LLMs

Large-language models (LLMs) have demonstrated powerful problem-solving capabilities, in particular when organized in multi-agent systems. However, the advent of such systems also raises several questions on the ability of a complex network of agents to effectively self-organize and collaborate. While measuring performance on standard reasoning benchmarks indicates how well multi-agent systems can solve reasoning tasks, it is unclear whether these systems are able to leverage their topology effectively. Here, we propose AgentsNet, a new benchmark for multi-agent reasoning. By drawing inspiration from classical problems in distributed systems and graph theory, AgentsNet measures the ability of multi-agent systems to collaboratively form strategies for problem-solving, self-organization, and effective communication given a network topology. We evaluate a variety of baseline methods on AgentsNet including homogeneous networks of agents which first have to agree on basic protocols for organization and communication. We find that some frontier LLMs are already demonstrating strong performance for small networks but begin to fall off once the size of the network scales. While existing multi-agent benchmarks cover at most 2-5 agents, AgentsNet is practically unlimited in size and can scale with new generations of LLMs. As such, we also probe frontier models in a setup with up to 100 agents.

  • 5 authors
·
Jul 11 1

Refine Drugs, Don't Complete Them: Uniform-Source Discrete Flows for Fragment-Based Drug Discovery

We introduce InVirtuoGen, a discrete flow generative model for fragmented SMILES for de novo and fragment-constrained generation, and target-property/lead optimization of small molecules. The model learns to transform a uniform source over all possible tokens into the data distribution. Unlike masked models, its training loss accounts for predictions on all sequence positions at every denoising step, shifting the generation paradigm from completion to refinement, and decoupling the number of sampling steps from the sequence length. For de novo generation, InVirtuoGen achieves a stronger quality-diversity pareto frontier than prior fragment-based models and competitive performance on fragment-constrained tasks. For property and lead optimization, we propose a hybrid scheme that combines a genetic algorithm with a Proximal Property Optimization fine-tuning strategy adapted to discrete flows. Our approach sets a new state-of-the-art on the Practical Molecular Optimization benchmark, measured by top-10 AUC across tasks, and yields higher docking scores in lead optimization than previous baselines. InVirtuoGen thus establishes a versatile generative foundation for drug discovery, from early hit finding to multi-objective lead optimization. We further contribute to open science by releasing pretrained checkpoints and code, making our results fully reproduciblehttps://github.com/invirtuolabs/InVirtuoGen_results.

  • 4 authors
·
Sep 30

TiVy: Time Series Visual Summary for Scalable Visualization

Visualizing multiple time series presents fundamental tradeoffs between scalability and visual clarity. Time series capture the behavior of many large-scale real-world processes, from stock market trends to urban activities. Users often gain insights by visualizing them as line charts, juxtaposing or superposing multiple time series to compare them and identify trends and patterns. However, existing representations struggle with scalability: when covering long time spans, leading to visual clutter from too many small multiples or overlapping lines. We propose TiVy, a new algorithm that summarizes time series using sequential patterns. It transforms the series into a set of symbolic sequences based on subsequence visual similarity using Dynamic Time Warping (DTW), then constructs a disjoint grouping of similar subsequences based on the frequent sequential patterns. The grouping result, a visual summary of time series, provides uncluttered superposition with fewer small multiples. Unlike common clustering techniques, TiVy extracts similar subsequences (of varying lengths) aligned in time. We also present an interactive time series visualization that renders large-scale time series in real-time. Our experimental evaluation shows that our algorithm (1) extracts clear and accurate patterns when visualizing time series data, (2) achieves a significant speed-up (1000X) compared to a straightforward DTW clustering. We also demonstrate the efficiency of our approach to explore hidden structures in massive time series data in two usage scenarios.

  • 5 authors
·
Jul 25

Fast and Efficient Transformer-based Method for Bird's Eye View Instance Prediction

Accurate object detection and prediction are critical to ensure the safety and efficiency of self-driving architectures. Predicting object trajectories and occupancy enables autonomous vehicles to anticipate movements and make decisions with future information, increasing their adaptability and reducing the risk of accidents. Current State-Of-The-Art (SOTA) approaches often isolate the detection, tracking, and prediction stages, which can lead to significant prediction errors due to accumulated inaccuracies between stages. Recent advances have improved the feature representation of multi-camera perception systems through Bird's-Eye View (BEV) transformations, boosting the development of end-to-end systems capable of predicting environmental elements directly from vehicle sensor data. These systems, however, often suffer from high processing times and number of parameters, creating challenges for real-world deployment. To address these issues, this paper introduces a novel BEV instance prediction architecture based on a simplified paradigm that relies only on instance segmentation and flow prediction. The proposed system prioritizes speed, aiming at reduced parameter counts and inference times compared to existing SOTA architectures, thanks to the incorporation of an efficient transformer-based architecture. Furthermore, the implementation of the proposed architecture is optimized for performance improvements in PyTorch version 2.1. Code and trained models are available at https://github.com/miguelag99/Efficient-Instance-Prediction

  • 6 authors
·
Nov 11, 2024

Control of Medical Digital Twins with Artificial Neural Networks

The objective of personalized medicine is to tailor interventions to an individual patient's unique characteristics. A key technology for this purpose involves medical digital twins, computational models of human biology that can be personalized and dynamically updated to incorporate patient-specific data collected over time. Certain aspects of human biology, such as the immune system, are not easily captured with physics-based models, such as differential equations. Instead, they are often multi-scale, stochastic, and hybrid. This poses a challenge to existing model-based control and optimization approaches that cannot be readily applied to such models. Recent advances in automatic differentiation and neural-network control methods hold promise in addressing complex control problems. However, the application of these approaches to biomedical systems is still in its early stages. This work introduces dynamics-informed neural-network controllers as an alternative approach to control of medical digital twins. As a first use case for this method, the focus is on agent-based models, a versatile and increasingly common modeling platform in biomedicine. The effectiveness of the proposed neural-network control method is illustrated and benchmarked against other methods with two widely-used agent-based model types. The relevance of the method introduced here extends beyond medical digital twins to other complex dynamical systems.

  • 3 authors
·
Mar 18, 2024

Towards Automatic Translation of Machine Learning Visual Insights to Analytical Assertions

We present our vision for developing an automated tool capable of translating visual properties observed in Machine Learning (ML) visualisations into Python assertions. The tool aims to streamline the process of manually verifying these visualisations in the ML development cycle, which is critical as real-world data and assumptions often change post-deployment. In a prior study, we mined 54,070 Jupyter notebooks from Github and created a catalogue of 269 semantically related visualisation-assertion (VA) pairs. Building on this catalogue, we propose to build a taxonomy that organises the VA pairs based on ML verification tasks. The input feature space comprises of a rich source of information mined from the Jupyter notebooks -- visualisations, Python source code, and associated markdown text. The effectiveness of various AI models, including traditional NLP4Code models and modern Large Language Models, will be compared using established machine translation metrics and evaluated through a qualitative study with human participants. The paper also plans to address the challenge of extending the existing VA pair dataset with additional pairs from Kaggle and to compare the tool's effectiveness with commercial generative AI models like ChatGPT. This research not only contributes to the field of ML system validation but also explores novel ways to leverage AI for automating and enhancing software engineering practices in ML.

  • 3 authors
·
Jan 15, 2024

Stable Vectorization of Multiparameter Persistent Homology using Signed Barcodes as Measures

Persistent homology (PH) provides topological descriptors for geometric data, such as weighted graphs, which are interpretable, stable to perturbations, and invariant under, e.g., relabeling. Most applications of PH focus on the one-parameter case -- where the descriptors summarize the changes in topology of data as it is filtered by a single quantity of interest -- and there is now a wide array of methods enabling the use of one-parameter PH descriptors in data science, which rely on the stable vectorization of these descriptors as elements of a Hilbert space. Although the multiparameter PH (MPH) of data that is filtered by several quantities of interest encodes much richer information than its one-parameter counterpart, the scarceness of stability results for MPH descriptors has so far limited the available options for the stable vectorization of MPH. In this paper, we aim to bring together the best of both worlds by showing how the interpretation of signed barcodes -- a recent family of MPH descriptors -- as signed measures leads to natural extensions of vectorization strategies from one parameter to multiple parameters. The resulting feature vectors are easy to define and to compute, and provably stable. While, as a proof of concept, we focus on simple choices of signed barcodes and vectorizations, we already see notable performance improvements when comparing our feature vectors to state-of-the-art topology-based methods on various types of data.

  • 5 authors
·
Jun 6, 2023

PoE: a Panel of Experts for Generalized Automatic Dialogue Assessment

Chatbots are expected to be knowledgeable across multiple domains, e.g. for daily chit-chat, exchange of information, and grounding in emotional situations. To effectively measure the quality of such conversational agents, a model-based automatic dialogue evaluation metric (ADEM) is expected to perform well across multiple domains. Despite significant progress, an ADEM that works well in one domain does not necessarily generalize to another. This calls for a dedicated network architecture for domain generalization. To tackle the multi-domain dialogue evaluation task, we propose a Panel of Experts (PoE), a multitask network that consists of a shared transformer encoder and a collection of lightweight adapters. The shared encoder captures the general knowledge of dialogues across domains, while each adapter specializes in one specific domain and serves as a domain expert. To validate the idea, we construct a high-quality multi-domain dialogue dataset leveraging data augmentation and pseudo-labeling. The PoE network is comprehensively assessed on 16 dialogue evaluation datasets spanning a wide range of dialogue domains. It achieves state-of-the-art performance in terms of mean Spearman correlation over all the evaluation datasets. It exhibits better zero-shot generalization than existing state-of-the-art ADEMs and the ability to easily adapt to new domains with few-shot transfer learning.

  • 5 authors
·
Dec 17, 2022

Uncertainty-Aware DNN for Multi-Modal Camera Localization

Camera localization, i.e., camera pose regression, represents an important task in computer vision since it has many practical applications such as in the context of intelligent vehicles and their localization. Having reliable estimates of the regression uncertainties is also important, as it would allow us to catch dangerous localization failures. In the literature, uncertainty estimation in Deep Neural Networks (DNNs) is often performed through sampling methods, such as Monte Carlo Dropout (MCD) and Deep Ensemble (DE), at the expense of undesirable execution time or an increase in hardware resources. In this work, we considered an uncertainty estimation approach named Deep Evidential Regression (DER) that avoids any sampling technique, providing direct uncertainty estimates. Our goal is to provide a systematic approach to intercept localization failures of camera localization systems based on DNNs architectures, by analyzing the generated uncertainties. We propose to exploit CMRNet, a DNN approach for multi-modal image to LiDAR map registration, by modifying its internal configuration to allow for extensive experimental activity on the KITTI dataset. The experimental section highlights CMRNet's major flaws and proves that our proposal does not compromise the original localization performances but also provides, at the same time, the necessary introspection measures that would allow end-users to act accordingly.

  • 4 authors
·
Nov 2, 2022

Language Bootstrapping: Learning Word Meanings From Perception-Action Association

We address the problem of bootstrapping language acquisition for an artificial system similarly to what is observed in experiments with human infants. Our method works by associating meanings to words in manipulation tasks, as a robot interacts with objects and listens to verbal descriptions of the interactions. The model is based on an affordance network, i.e., a mapping between robot actions, robot perceptions, and the perceived effects of these actions upon objects. We extend the affordance model to incorporate spoken words, which allows us to ground the verbal symbols to the execution of actions and the perception of the environment. The model takes verbal descriptions of a task as the input and uses temporal co-occurrence to create links between speech utterances and the involved objects, actions, and effects. We show that the robot is able form useful word-to-meaning associations, even without considering grammatical structure in the learning process and in the presence of recognition errors. These word-to-meaning associations are embedded in the robot's own understanding of its actions. Thus, they can be directly used to instruct the robot to perform tasks and also allow to incorporate context in the speech recognition task. We believe that the encouraging results with our approach may afford robots with a capacity to acquire language descriptors in their operation's environment as well as to shed some light as to how this challenging process develops with human infants.

  • 4 authors
·
Nov 27, 2017