Daily Papers

This study evaluates deep neural networks for forecasting probability distributions of financial returns. 1D convolutional neural networks (CNN) and Long Short-Term Memory (LSTM) architectures are used to forecast parameters of three probability distributions: Normal, Student's t, and skewed Student's t. Using custom negative log-likelihood loss functions, distribution parameters are optimized directly. The models are tested on six major equity indices (S\&P 500, BOVESPA, DAX, WIG, Nikkei 225, and KOSPI) using probabilistic evaluation metrics including Log Predictive Score (LPS), Continuous Ranked Probability Score (CRPS), and Probability Integral Transform (PIT). Results show that deep learning models provide accurate distributional forecasts and perform competitively with classical GARCH models for Value-at-Risk estimation. The LSTM with skewed Student's t distribution performs best across multiple evaluation criteria, capturing both heavy tails and asymmetry in financial returns. This work shows that deep neural networks are viable alternatives to traditional econometric models for financial risk assessment and portfolio management.

We introduce a Three-Dimensional Convolutional Variational Autoencoder (3D-CVAE) for automated anomaly detection in Electron Energy Loss Spectroscopy Spectrum Imaging (EELS-SI) data. Our approach leverages the full three-dimensional structure of EELS-SI data to detect subtle spectral anomalies while preserving both spatial and spectral correlations across the datacube. By employing negative log-likelihood loss and training on bulk spectra, the model learns to reconstruct bulk features characteristic of the defect-free material. In exploring methods for anomaly detection, we evaluated both our 3D-CVAE approach and Principal Component Analysis (PCA), testing their performance using Fe L-edge peak shifts designed to simulate material defects. Our results show that 3D-CVAE achieves superior anomaly detection and maintains consistent performance across various shift magnitudes. The method demonstrates clear bimodal separation between normal and anomalous spectra, enabling reliable classification. Further analysis verifies that lower dimensional representations are robust to anomalies in the data. While performance advantages over PCA diminish with decreasing anomaly concentration, our method maintains high reconstruction quality even in challenging, noise-dominated spectral regions. This approach provides a robust framework for unsupervised automated detection of spectral anomalies in EELS-SI data, particularly valuable for analyzing complex material systems.

Scaling laws offer valuable insights into the design of time series foundation models (TSFMs). However, previous research has largely focused on the scaling laws of TSFMs for in-distribution (ID) data, leaving their out-of-distribution (OOD) scaling behavior and the influence of model architectures less explored. In this work, we examine two common TSFM architectures, encoder-only and decoder-only Transformers, and investigate their scaling behavior on both ID and OOD data. These models are trained and evaluated across varying parameter counts, compute budgets, and dataset sizes. Our experiments reveal that the log-likelihood loss of TSFMs exhibits similar scaling behavior in both OOD and ID settings. We further compare the scaling properties across different architectures, incorporating two state-of-the-art TSFMs as case studies, showing that model architecture plays a significant role in scaling. The encoder-only Transformers demonstrate better scalability than the decoder-only Transformers, while the architectural enhancements in the two advanced TSFMs primarily improve ID performance but reduce OOD scalability. While scaling up TSFMs is expected to drive performance breakthroughs, the lack of a comprehensive understanding of TSFM scaling laws has hindered the development of a robust framework to guide model scaling. We fill this gap in this work by synthesizing our findings and providing practical guidelines for designing and scaling larger TSFMs with enhanced model capabilities.

Text generation models are notoriously vulnerable to errors in the training data. With the wide-spread availability of massive amounts of web-crawled data becoming more commonplace, how can we enhance the robustness of models trained on a massive amount of noisy web-crawled text? In our work, we propose Error Norm Truncation (ENT), a robust enhancement method to the standard training objective that truncates noisy data. Compared to methods that only uses the negative log-likelihood loss to estimate data quality, our method provides a more accurate estimation by considering the distribution of non-target tokens, which is often overlooked by previous work. Through comprehensive experiments across language modeling, machine translation, and text summarization, we show that equipping text generation models with ENT improves generation quality over standard training and previous soft and hard truncation methods. Furthermore, we show that our method improves the robustness of models against two of the most detrimental types of noise in machine translation, resulting in an increase of more than 2 BLEU points over the MLE baseline when up to 50% of noise is added to the data.

Recent methods for knowledge grounded dialogs generate responses by incorporating information from an external textual document. These methods do not require the exact document to be known during training and rely on the use of a retrieval system to fetch relevant documents from a large index. The documents used to generate the responses are modeled as latent variables whose prior probabilities need to be estimated. Models such as RAG and REALM, marginalize the document probabilities over the documents retrieved from the index to define the log likelihood loss function which is optimized end-to-end. In this paper, we develop a variational approach to the above technique wherein, we instead maximize the Evidence Lower bound (ELBO). Using a collection of three publicly available open-conversation datasets, we demonstrate how the posterior distribution, that has information from the ground-truth response, allows for a better approximation of the objective function during training. To overcome the challenges associated with sampling over a large knowledge collection, we develop an efficient approach to approximate the ELBO. To the best of our knowledge we are the first to apply variational training for open-scale unsupervised knowledge grounded dialog systems.

Modern language models can contain billions of parameters, raising the question of whether they can generalize beyond the training data or simply regurgitate their training corpora. We provide the first non-vacuous generalization bounds for pretrained large language models (LLMs), indicating that language models are capable of discovering regularities that generalize to unseen data. In particular, we derive a compression bound that is valid for the unbounded log-likelihood loss using prediction smoothing, and we extend the bound to handle subsampling, accelerating bound computation on massive datasets. To achieve the extreme level of compression required for non-vacuous generalization bounds, we devise SubLoRA, a low-dimensional non-linear parameterization. Using this approach, we find that larger models have better generalization bounds and are more compressible than smaller models.

Survival risk stratification is an important step in clinical decision making for breast cancer management. We propose a novel deep learning approach for this purpose by integrating histopathological imaging, genetic and clinical data. It employs vision transformers, specifically the MaxViT model, for image feature extraction, and self-attention to capture intricate image relationships at the patient level. A dual cross-attention mechanism fuses these features with genetic data, while clinical data is incorporated at the final layer to enhance predictive accuracy. Experiments on the public TCGA-BRCA dataset show that our model, trained using the negative log likelihood loss function, can achieve superior performance with a mean C-index of 0.64, surpassing existing methods. This advancement facilitates tailored treatment strategies, potentially leading to improved patient outcomes.

Chain-of-thought (CoT) reasoning greatly improves the interpretability and problem-solving abilities of multimodal large language models (MLLMs). However, existing approaches are focused on text CoT, limiting their ability to leverage visual cues. Visual CoT remains underexplored, and the only work is based on supervised fine-tuning (SFT) that relies on extensive labeled bounding-box data and is hard to generalize to unseen cases. In this paper, we introduce Unsupervised Visual CoT (UV-CoT), a novel framework for image-level CoT reasoning via preference optimization. UV-CoT performs preference comparisons between model-generated bounding boxes (one is preferred and the other is dis-preferred), eliminating the need for bounding-box annotations. We get such preference data by introducing an automatic data generation pipeline. Given an image, our target MLLM (e.g., LLaVA-1.5-7B) generates seed bounding boxes using a template prompt and then answers the question using each bounded region as input. An evaluator MLLM (e.g., OmniLLM-12B) ranks the responses, and these rankings serve as supervision to train the target MLLM with UV-CoT by minimizing negative log-likelihood losses. By emulating human perception--identifying key regions and reasoning based on them--UV-CoT can improve visual comprehension, particularly in spatial reasoning tasks where textual descriptions alone fall short. Our experiments on six datasets demonstrate the superiority of UV-CoT, compared to the state-of-the-art textual and visual CoT methods. Our zero-shot testing on four unseen datasets shows the strong generalization of UV-CoT. The code is available in https://github.com/kesenzhao/UV-CoT.

While 3D body reconstruction methods have made remarkable progress recently, it remains difficult to acquire the sufficiently accurate and numerous 3D supervisions required for training. In this paper, we propose KNOWN, a framework that effectively utilizes body KNOWledge and uNcertainty modeling to compensate for insufficient 3D supervisions. KNOWN exploits a comprehensive set of generic body constraints derived from well-established body knowledge. These generic constraints precisely and explicitly characterize the reconstruction plausibility and enable 3D reconstruction models to be trained without any 3D data. Moreover, existing methods typically use images from multiple datasets during training, which can result in data noise (e.g., inconsistent joint annotation) and data imbalance (e.g., minority images representing unusual poses or captured from challenging camera views). KNOWN solves these problems through a novel probabilistic framework that models both aleatoric and epistemic uncertainty. Aleatoric uncertainty is encoded in a robust Negative Log-Likelihood (NLL) training loss, while epistemic uncertainty is used to guide model refinement. Experiments demonstrate that KNOWN's body reconstruction outperforms prior weakly-supervised approaches, particularly on the challenging minority images.

To compare autoregressive language models at scale, we propose using log-likelihood vectors computed on a predefined text set as model features. This approach has a solid theoretical basis: when treated as model coordinates, their squared Euclidean distance approximates the Kullback-Leibler divergence of text-generation probabilities. Our method is highly scalable, with computational cost growing linearly in both the number of models and text samples, and is easy to implement as the required features are derived from cross-entropy loss. Applying this method to over 1,000 language models, we constructed a "model map," providing a new perspective on large-scale model analysis.

Modern ML applications increasingly rely on complex deep learning models and large datasets. There has been an exponential growth in the amount of computation needed to train the largest models. Therefore, to scale computation and data, these models are inevitably trained in a distributed manner in clusters of nodes, and their updates are aggregated before being applied to the model. However, a distributed setup is prone to Byzantine failures of individual nodes, components, and software. With data augmentation added to these settings, there is a critical need for robust and efficient aggregation systems. We define the quality of workers as reconstruction ratios in (0,1], and formulate aggregation as a Maximum Likelihood Estimation procedure using Beta densities. We show that the Regularized form of log-likelihood wrt subspace can be approximately solved using iterative least squares solver, and provide convergence guarantees using recent Convex Optimization landscape results. Our empirical findings demonstrate that our approach significantly enhances the robustness of state-of-the-art Byzantine resilient aggregators. We evaluate our method in a distributed setup with a parameter server, and show simultaneous improvements in communication efficiency and accuracy across various tasks. The code is publicly available at https://github.com/hamidralmasi/FlagAggregator

Neural text generation models are typically trained by maximizing log-likelihood with the sequence cross entropy (CE) loss, which encourages an exact token-by-token match between a target sequence with a generated sequence. Such training objective is sub-optimal when the target sequence is not perfect, e.g., when the target sequence is corrupted with noises, or when only weak sequence supervision is available. To address the challenge, we propose a novel Edit-Invariant Sequence Loss (EISL), which computes the matching loss of a target n-gram with all n-grams in the generated sequence. EISL is designed to be robust to various noises and edits in the target sequences. Moreover, the EISL computation is essentially an approximate convolution operation with target n-grams as kernels, which is easy to implement and efficient to compute with existing libraries. To demonstrate the effectiveness of EISL, we conduct experiments on a wide range of tasks, including machine translation with noisy target sequences, unsupervised text style transfer with only weak training signals, and non-autoregressive generation with non-predefined generation order. Experimental results show our method significantly outperforms the common CE loss and other strong baselines on all the tasks. EISL has a simple API that can be used as a drop-in replacement of the CE loss: https://github.com/guangyliu/EISL.

Many existing conditional score-based data generation methods utilize Bayes' theorem to decompose the gradients of a log posterior density into a mixture of scores. These methods facilitate the training procedure of conditional score models, as a mixture of scores can be separately estimated using a score model and a classifier. However, our analysis indicates that the training objectives for the classifier in these methods may lead to a serious score mismatch issue, which corresponds to the situation that the estimated scores deviate from the true ones. Such an issue causes the samples to be misled by the deviated scores during the diffusion process, resulting in a degraded sampling quality. To resolve it, we formulate a novel training objective, called Denoising Likelihood Score Matching (DLSM) loss, for the classifier to match the gradients of the true log likelihood density. Our experimental evidence shows that the proposed method outperforms the previous methods on both Cifar-10 and Cifar-100 benchmarks noticeably in terms of several key evaluation metrics. We thus conclude that, by adopting DLSM, the conditional scores can be accurately modeled, and the effect of the score mismatch issue is alleviated.

Traditional reinforcement learning from human feedback (RLHF) approaches relying on parametric models like the Bradley-Terry model fall short in capturing the intransitivity and irrationality in human preferences. Recent advancements suggest that directly working with preference probabilities can yield a more accurate reflection of human preferences, enabling more flexible and accurate language model alignment. In this paper, we propose a self-play-based method for language model alignment, which treats the problem as a constant-sum two-player game aimed at identifying the Nash equilibrium policy. Our approach, dubbed Self-Play Preference Optimization (SPPO), approximates the Nash equilibrium through iterative policy updates and enjoys theoretical convergence guarantee. Our method can effectively increase the log-likelihood of the chosen response and decrease that of the rejected response, which cannot be trivially achieved by symmetric pairwise loss such as Direct Preference Optimization (DPO) and Identity Preference Optimization (IPO). In our experiments, using only 60k prompts (without responses) from the UltraFeedback dataset and without any prompt augmentation, by leveraging a pre-trained preference model PairRM with only 0.4B parameters, SPPO can obtain a model from fine-tuning Mistral-7B-Instruct-v0.2 that achieves the state-of-the-art length-controlled win-rate of 28.53% against GPT-4-Turbo on AlpacaEval 2.0. It also outperforms the (iterative) DPO and IPO on MT-Bench and the Open LLM Leaderboard. Notably, the strong performance of SPPO is achieved without additional external supervision (e.g., responses, preferences, etc.) from GPT-4 or other stronger language models.

Iterative preference optimization methods have recently been shown to perform well for general instruction tuning tasks, but typically make little improvement on reasoning tasks (Yuan et al., 2024, Chen et al., 2024). In this work we develop an iterative approach that optimizes the preference between competing generated Chain-of-Thought (CoT) candidates by optimizing for winning vs. losing reasoning steps that lead to the correct answer. We train using a modified DPO loss (Rafailov et al., 2023) with an additional negative log-likelihood term, which we find to be crucial. We show reasoning improves across repeated iterations of this scheme. While only relying on examples in the training set, our approach results in increasing accuracy for Llama-2-70B-Chat from 55.6% to 81.6% on GSM8K (and 88.7% with majority voting out of 32 samples), from 12.5% to 20.8% on MATH, and from 77.8% to 86.7% on ARC-Challenge, which outperforms other Llama-2-based models not relying on additionally sourced datasets.

Text-to-image diffusion models have shown great success in generating high-quality text-guided images. Yet, these models may still fail to semantically align generated images with the provided text prompts, leading to problems like incorrect attribute binding and/or catastrophic object neglect. Given the pervasive object-oriented structure underlying text prompts, we introduce a novel object-conditioned Energy-Based Attention Map Alignment (EBAMA) method to address the aforementioned problems. We show that an object-centric attribute binding loss naturally emerges by approximately maximizing the log-likelihood of a z-parameterized energy-based model with the help of the negative sampling technique. We further propose an object-centric intensity regularizer to prevent excessive shifts of objects attention towards their attributes. Extensive qualitative and quantitative experiments, including human evaluation, on several challenging benchmarks demonstrate the superior performance of our method over previous strong counterparts. With better aligned attention maps, our approach shows great promise in further enhancing the text-controlled image editing ability of diffusion models.

Different from its counterpart outcome reward models (ORMs), which evaluate the entire responses, a process reward model (PRM) scores a reasoning trajectory step by step, providing denser and more fine grained rewards. However, training a PRM requires labels annotated at every intermediate step, presenting significant challenges for both manual and automatic data collection. This paper aims to address this challenge. Both theoretically and empirically, we show that an implicit PRM can be obtained at no additional cost, by simply training an ORM on the cheaper response-level labels. The only assumption is to parameterize the outcome reward as the log-likelihood ratios of the policy and reference models, which can be optimized regardless of the specific choice of loss objectives. In experiments, we instantiate our implicit PRMs with various objectives and evaluate their performance on MATH. We show that our implicit PRM outperforms a strong MCTS-based baseline \'a la Math-Shepherd using less than 1/38 of the training data. Its performance can be further improved with majority voting. We further find that scaling up instructions and responses benefits our implicit PRM, and the latter brings a larger gain. Particularly, we find that our implicit PRM, when instantiated with the cross-entropy (CE) loss, is more data-efficient and can keep improving generation models even when trained with only one response per instruction, the setup that suffers from extreme data scarcity and imbalance. Further, instructions should be relevant to downstream tasks while the diversity of responses does not bring gains. Surprisingly, training on extra Math-Shepherd step labels brings no further improvements to our implicit PRM trained on only outcome data. We hope that our work will encourage a rethinking of PRM training approaches and contribute to making training PRMs more accessible.

This paper presents a novel framework for aligning learnable latent spaces to arbitrary target distributions by leveraging flow-based generative models as priors. Our method first pretrains a flow model on the target features to capture the underlying distribution. This fixed flow model subsequently regularizes the latent space via an alignment loss, which reformulates the flow matching objective to treat the latents as optimization targets. We formally prove that minimizing this alignment loss establishes a computationally tractable surrogate objective for maximizing a variational lower bound on the log-likelihood of latents under the target distribution. Notably, the proposed method eliminates computationally expensive likelihood evaluations and avoids ODE solving during optimization. As a proof of concept, we demonstrate in a controlled setting that the alignment loss landscape closely approximates the negative log-likelihood of the target distribution. We further validate the effectiveness of our approach through large-scale image generation experiments on ImageNet with diverse target distributions, accompanied by detailed discussions and ablation studies. With both theoretical and empirical validation, our framework paves a new way for latent space alignment.

In self-supervised learning, a system is tasked with achieving a surrogate objective by defining alternative targets on a set of unlabeled data. The aim is to build useful representations that can be used in downstream tasks, without costly manual annotation. In this work, we propose a novel self-supervised formulation of relational reasoning that allows a learner to bootstrap a signal from information implicit in unlabeled data. Training a relation head to discriminate how entities relate to themselves (intra-reasoning) and other entities (inter-reasoning), results in rich and descriptive representations in the underlying neural network backbone, which can be used in downstream tasks such as classification and image retrieval. We evaluate the proposed method following a rigorous experimental procedure, using standard datasets, protocols, and backbones. Self-supervised relational reasoning outperforms the best competitor in all conditions by an average 14% in accuracy, and the most recent state-of-the-art model by 3%. We link the effectiveness of the method to the maximization of a Bernoulli log-likelihood, which can be considered as a proxy for maximizing the mutual information, resulting in a more efficient objective with respect to the commonly used contrastive losses.

Recent work has shown how denoising and contractive autoencoders implicitly capture the structure of the data-generating density, in the case where the corruption noise is Gaussian, the reconstruction error is the squared error, and the data is continuous-valued. This has led to various proposals for sampling from this implicitly learned density function, using Langevin and Metropolis-Hastings MCMC. However, it remained unclear how to connect the training procedure of regularized auto-encoders to the implicit estimation of the underlying data-generating distribution when the data are discrete, or using other forms of corruption process and reconstruction errors. Another issue is the mathematical justification which is only valid in the limit of small corruption noise. We propose here a different attack on the problem, which deals with all these issues: arbitrary (but noisy enough) corruption, arbitrary reconstruction loss (seen as a log-likelihood), handling both discrete and continuous-valued variables, and removing the bias due to non-infinitesimal corruption noise (or non-infinitesimal contractive penalty).

Larger language models (LLMs) have taken the world by storm with their massive multi-tasking capabilities simply by optimizing over a next-word prediction objective. With the emergence of their properties and encoded knowledge, the risk of LLMs producing harmful outputs increases, making them unfit for scalable deployment for the public. In this work, we propose a new safety evaluation benchmark RED-EVAL that carries out red-teaming. We show that even widely deployed models are susceptible to the Chain of Utterances-based (CoU) prompting, jailbreaking closed source LLM-based systems such as GPT-4 and ChatGPT to unethically respond to more than 65% and 73% of harmful queries. We also demonstrate the consistency of the RED-EVAL across 8 open-source LLMs in generating harmful responses in more than 86% of the red-teaming attempts. Next, we propose RED-INSTRUCT--An approach for the safety alignment of LLMs. It constitutes two phases: 1) HARMFULQA data collection: Leveraging CoU prompting, we collect a dataset that consists of 1.9K harmful questions covering a wide range of topics, 9.5K safe and 7.3K harmful conversations from ChatGPT; 2) SAFE-ALIGN: We demonstrate how the conversational dataset can be used for the safety alignment of LLMs by minimizing the negative log-likelihood over helpful responses and penalizing over harmful responses by gradient accent over sample loss. Our model STARLING, a fine-tuned Vicuna-7B, is observed to be more safely aligned when evaluated on RED-EVAL and HHH benchmarks while preserving the utility of the baseline models (TruthfulQA, MMLU, and BBH).

Exploration is essential in modern learning, from reinforcement learning environments with small neural policies to large language models (LLMs). Existing work, such as DPO, leverages full sequence log-likelihoods to capture an entire trajectory of the model's decisions, while methods like GRPO aggregate per-token ratios into a trajectory-level update. However, both often limit exploration on long-horizon tasks. We introduce History-Aggregated Exploratory Policy Optimization (HAEPO), a history-aware exploratory loss to combat these shortcomings. HAEPO compresses each trajectory into the sum of its logarithmic probabilities (a cumulative logarithmic likelihood), and applies a Plackett-Luce softmax across trajectories to obtain normalized weights proportional to their returns, thus encouraging broader exploration. We add entropy regularization to stabilize the aggressive updates to prevent premature collapse and a soft KL penalty relative to a frozen copy of the previous (reference) policy. Empirically, HAEPO converges fast, explores thoroughly, aligns closely with true rewards, and demonstrates robust learning behavior better or at par with PPO, GRPO, and DPO across diverse tasks. Thus, HAEPO provides a stable and interpretable framework by explicitly leveraging full-trajectory history while balancing exploration and stability.

PixelCNNs are a recently proposed class of powerful generative models with tractable likelihood. Here we discuss our implementation of PixelCNNs which we make available at https://github.com/openai/pixel-cnn. Our implementation contains a number of modifications to the original model that both simplify its structure and improve its performance. 1) We use a discretized logistic mixture likelihood on the pixels, rather than a 256-way softmax, which we find to speed up training. 2) We condition on whole pixels, rather than R/G/B sub-pixels, simplifying the model structure. 3) We use downsampling to efficiently capture structure at multiple resolutions. 4) We introduce additional short-cut connections to further speed up optimization. 5) We regularize the model using dropout. Finally, we present state-of-the-art log likelihood results on CIFAR-10 to demonstrate the usefulness of these modifications.

Despite being the standard loss function to train multi-class neural networks, the log-softmax has two potential limitations. First, it involves computations that scale linearly with the number of output classes, which can restrict the size of problems we are able to tackle with current hardware. Second, it remains unclear how close it matches the task loss such as the top-k error rate or other non-differentiable evaluation metrics which we aim to optimize ultimately. In this paper, we introduce an alternative classification loss function, the Z-loss, which is designed to address these two issues. Unlike the log-softmax, it has the desirable property of belonging to the spherical loss family (Vincent et al., 2015), a class of loss functions for which training can be performed very efficiently with a complexity independent of the number of output classes. We show experimentally that it significantly outperforms the other spherical loss functions previously investigated. Furthermore, we show on a word language modeling task that it also outperforms the log-softmax with respect to certain ranking scores, such as top-k scores, suggesting that the Z-loss has the flexibility to better match the task loss. These qualities thus makes the Z-loss an appealing candidate to train very efficiently large output networks such as word-language models or other extreme classification problems. On the One Billion Word (Chelba et al., 2014) dataset, we are able to train a model with the Z-loss 40 times faster than the log-softmax and more than 4 times faster than the hierarchical softmax.

Learning unnormalized statistical models (e.g., energy-based models) is computationally challenging due to the complexity of handling the partition function. To eschew this complexity, noise-contrastive estimation~(NCE) has been proposed by formulating the objective as the logistic loss of the real data and the artificial noise. However, as found in previous works, NCE may perform poorly in many tasks due to its flat loss landscape and slow convergence. In this paper, we study it a direct approach for optimizing the negative log-likelihood of unnormalized models from the perspective of compositional optimization. To tackle the partition function, a noise distribution is introduced such that the log partition function can be written as a compositional function whose inner function can be estimated with stochastic samples. Hence, the objective can be optimized by stochastic compositional optimization algorithms. Despite being a simple method, we demonstrate that it is more favorable than NCE by (1) establishing a fast convergence rate and quantifying its dependence on the noise distribution through the variance of stochastic estimators; (2) developing better results for one-dimensional Gaussian mean estimation by showing our objective has a much favorable loss landscape and hence our method enjoys faster convergence; (3) demonstrating better performance on multiple applications, including density estimation, out-of-distribution detection, and real image generation.

We consider the problem of conformal prediction under covariate shift. Given labeled data from a source domain and unlabeled data from a covariate shifted target domain, we seek to construct prediction sets with valid marginal coverage in the target domain. Most existing methods require estimating the unknown likelihood ratio function, which can be prohibitive for high-dimensional data such as images. To address this challenge, we introduce the likelihood ratio regularized quantile regression (LR-QR) algorithm, which combines the pinball loss with a novel choice of regularization in order to construct a threshold function without directly estimating the unknown likelihood ratio. We show that the LR-QR method has coverage at the desired level in the target domain, up to a small error term that we can control. Our proofs draw on a novel analysis of coverage via stability bounds from learning theory. Our experiments demonstrate that the LR-QR algorithm outperforms existing methods on high-dimensional prediction tasks, including a regression task for the Communities and Crime dataset, an image classification task from the WILDS repository, and an LLM question-answering task on the MMLU benchmark.

A fundamental question in modern machine learning is why large, over-parameterized models, such as deep neural networks and transformers, tend to generalize well, even when their number of parameters far exceeds the number of training samples. We investigate this phenomenon through the lens of information theory, grounded in universal learning theory. Specifically, we study a Bayesian mixture learner with log-loss and (almost) uniform prior over an expansive hypothesis class. Our key result shows that the learner's regret is not determined by the overall size of the hypothesis class, but rather by the cumulative probability of all models that are close, in Kullback-Leibler divergence distance, to the true data-generating process. We refer to this cumulative probability as the weight of the hypothesis. This leads to a natural notion of model simplicity: simple models are those with large weight and thus require fewer samples to generalize, while complex models have small weight and need more data. This perspective provides a rigorous and intuitive explanation for why over-parameterized models often avoid overfitting: the presence of simple hypotheses allows the posterior to concentrate on them when supported by the data. We further bridge theory and practice by recalling that stochastic gradient descent with Langevin dynamics samples from the correct posterior distribution, enabling our theoretical learner to be approximated using standard machine learning methods combined with ensemble learning. Our analysis yields non-uniform regret bounds and aligns with key practical concepts such as flat minima and model distillation. The results apply broadly across online, batch, and supervised learning settings, offering a unified and principled understanding of the generalization behavior of modern AI systems.

We revisit the likelihood ratio between a pretrained large language model (LLM) and its finetuned variant as a criterion for out-of-distribution (OOD) detection. The intuition behind such a criterion is that, the pretrained LLM has the prior knowledge about OOD data due to its large amount of training data, and once finetuned with the in-distribution data, the LLM has sufficient knowledge to distinguish their difference. Leveraging the power of LLMs, we show that, the likelihood ratio can serve as an effective OOD detection criterion. Moreover, we apply the proposed LLM-based likelihood ratio to detect OOD questions in question-answering (QA) systems, which can be used to improve the performance of specialized LLMs for general questions. Given that likelihood can be easily obtained by the loss functions within contemporary neural network frameworks, it is straightforward to implement this approach in practice. Since both the pretrained LLMs and its various finetuned models are widely available from online platforms such as Hugging Face, our proposed criterion can be effortlessly incorporated for OOD detection without the need for further training. We conduct comprehensive evaluation across on multiple settings, including far OOD, near OOD, spam detection, and QA scenarios, to demonstrate the effectiveness of the method. Code can be found at https://github.com/andiac/LLMOODratio

We propose an approach to estimate the number of samples required for a model to reach a target performance. We find that the power law, the de facto principle to estimate model performance, leads to large error when using a small dataset (e.g., 5 samples per class) for extrapolation. This is because the log-performance error against the log-dataset size follows a nonlinear progression in the few-shot regime followed by a linear progression in the high-shot regime. We introduce a novel piecewise power law (PPL) that handles the two data regimes differently. To estimate the parameters of the PPL, we introduce a random forest regressor trained via meta learning that generalizes across classification/detection tasks, ResNet/ViT based architectures, and random/pre-trained initializations. The PPL improves the performance estimation on average by 37% across 16 classification and 33% across 10 detection datasets, compared to the power law. We further extend the PPL to provide a confidence bound and use it to limit the prediction horizon that reduces over-estimation of data by 76% on classification and 91% on detection datasets.

Maximizing the log-likelihood is a crucial aspect of learning latent variable models, and variational inference (VI) stands as the commonly adopted method. However, VI can encounter challenges in achieving a high log-likelihood when dealing with complicated posterior distributions. In response to this limitation, we introduce a novel variational importance sampling (VIS) approach that directly estimates and maximizes the log-likelihood. VIS leverages the optimal proposal distribution, achieved by minimizing the forward chi^2 divergence, to enhance log-likelihood estimation. We apply VIS to various popular latent variable models, including mixture models, variational auto-encoders, and partially observable generalized linear models. Results demonstrate that our approach consistently outperforms state-of-the-art baselines, both in terms of log-likelihood and model parameter estimation.

A large-scale deep model pre-trained on massive labeled or unlabeled data transfers well to downstream tasks. Linear evaluation freezes parameters in the pre-trained model and trains a linear classifier separately, which is efficient and attractive for transfer. However, little work has investigated the classifier in linear evaluation except for the default logistic regression. Inspired by the statistical efficiency of naive Bayes, the paper revisits the classical topic on discriminative vs. generative classifiers. Theoretically, the paper considers the surrogate loss instead of the zero-one loss in analyses and generalizes the classical results from binary cases to multiclass ones. We show that, under mild assumptions, multiclass naive Bayes requires O(log n) samples to approach its asymptotic error while the corresponding multiclass logistic regression requires O(n) samples, where n is the feature dimension. To establish it, we present a multiclass H-consistency bound framework and an explicit bound for logistic loss, which are of independent interests. Simulation results on a mixture of Gaussian validate our theoretical findings. Experiments on various pre-trained deep vision models show that naive Bayes consistently converges faster as the number of data increases. Besides, naive Bayes shows promise in few-shot cases and we observe the "two regimes" phenomenon in pre-trained supervised models. Our code is available at https://github.com/ML-GSAI/Revisiting-Dis-vs-Gen-Classifiers.

Recently, a series of papers proposed deep learning-based approaches to sample from unnormalized target densities using controlled diffusion processes. In this work, we identify these approaches as special cases of the Schr\"odinger bridge problem, seeking the most likely stochastic evolution between a given prior distribution and the specified target. We further generalize this framework by introducing a variational formulation based on divergences between path space measures of time-reversed diffusion processes. This abstract perspective leads to practical losses that can be optimized by gradient-based algorithms and includes previous objectives as special cases. At the same time, it allows us to consider divergences other than the reverse Kullback-Leibler divergence that is known to suffer from mode collapse. In particular, we propose the so-called log-variance loss, which exhibits favorable numerical properties and leads to significantly improved performance across all considered approaches.

Supervised fine-tuning (SFT) is the standard approach for post-training large language models (LLMs), yet it often shows limited generalization. We trace this limitation to its default training objective: negative log likelihood (NLL). While NLL is classically optimal when training from scratch, post-training operates in a different paradigm and could violate its optimality assumptions, where models already encode task-relevant priors and supervision can be long and noisy. To this end, we study a general family of probability-based objectives and characterize their effectiveness under different conditions. Through comprehensive experiments and extensive ablation studies across 7 model backbones, 14 benchmarks, and 3 domains, we uncover a critical dimension that governs objective behavior: the model-capability continuum. Near the model-strong end, prior-leaning objectives that downweight low-probability tokens (e.g., -p, -p^{10}, thresholded variants) consistently outperform NLL; toward the model-weak end, NLL dominates; in between, no single objective prevails. Our theoretical analysis further elucidates how objectives trade places across the continuum, providing a principled foundation for adapting objectives to model capability. Our code is available at https://github.com/GaotangLi/Beyond-Log-Likelihood.

Recently, there has been extensive research interest in training deep networks to denoise images without clean reference. However, the representative approaches such as Noise2Noise, Noise2Void, Stein's unbiased risk estimator (SURE), etc. seem to differ from one another and it is difficult to find the coherent mathematical structure. To address this, here we present a novel approach, called Noise2Score, which reveals a missing link in order to unite these seemingly different approaches. Specifically, we show that image denoising problems without clean images can be addressed by finding the mode of the posterior distribution and that the Tweedie's formula offers an explicit solution through the score function (i.e. the gradient of log likelihood). Our method then uses the recent finding that the score function can be stably estimated from the noisy images using the amortized residual denoising autoencoder, the method of which is closely related to Noise2Noise or Nose2Void. Our Noise2Score approach is so universal that the same network training can be used to remove noises from images that are corrupted by any exponential family distributions and noise parameters. Using extensive experiments with Gaussian, Poisson, and Gamma noises, we show that Noise2Score significantly outperforms the state-of-the-art self-supervised denoising methods in the benchmark data set such as (C)BSD68, Set12, and Kodak, etc.

Much research in machine learning involves finding appropriate inductive biases (e.g. convolutional neural networks, momentum-based optimizers, transformers) to promote generalization on tasks. However, quantification of the amount of inductive bias associated with these architectures and hyperparameters has been limited. We propose a novel method for efficiently computing the inductive bias required for generalization on a task with a fixed training data budget; formally, this corresponds to the amount of information required to specify well-generalizing models within a specific hypothesis space of models. Our approach involves modeling the loss distribution of random hypotheses drawn from a hypothesis space to estimate the required inductive bias for a task relative to these hypotheses. Unlike prior work, our method provides a direct estimate of inductive bias without using bounds and is applicable to diverse hypothesis spaces. Moreover, we derive approximation error bounds for our estimation approach in terms of the number of sampled hypotheses. Consistent with prior results, our empirical results demonstrate that higher dimensional tasks require greater inductive bias. We show that relative to other expressive model classes, neural networks as a model class encode large amounts of inductive bias. Furthermore, our measure quantifies the relative difference in inductive bias between different neural network architectures. Our proposed inductive bias metric provides an information-theoretic interpretation of the benefits of specific model architectures for certain tasks and provides a quantitative guide to developing tasks requiring greater inductive bias, thereby encouraging the development of more powerful inductive biases.

Recently, deep learning-based algorithms are widely adopted due to the advantage of being able to establish anomaly detection models without or with minimal domain knowledge of the task. Instead, to train the artificial neural network more stable, it should be better to define the appropriate neural network structure or the loss function. For the training anomaly detection model, the mean squared error (MSE) function is adopted widely. On the other hand, the novel loss function, logarithmic mean squared error (LMSE), is proposed in this paper to train the neural network more stable. This study covers a variety of comparisons from mathematical comparisons, visualization in the differential domain for backpropagation, loss convergence in the training process, and anomaly detection performance. In an overall view, LMSE is superior to the existing MSE function in terms of strongness of loss convergence, anomaly detection performance. The LMSE function is expected to be applicable for training not only the anomaly detection model but also the general generative neural network.

We consider the problem of Learning from Label Proportions (LLP), a weakly supervised classification setup where instances are grouped into "bags", and only the frequency of class labels at each bag is available. Albeit, the objective of the learner is to achieve low task loss at an individual instance level. Here we propose Easyllp: a flexible and simple-to-implement debiasing approach based on aggregate labels, which operates on arbitrary loss functions. Our technique allows us to accurately estimate the expected loss of an arbitrary model at an individual level. We showcase the flexibility of our approach by applying it to popular learning frameworks, like Empirical Risk Minimization (ERM) and Stochastic Gradient Descent (SGD) with provable guarantees on instance level performance. More concretely, we exhibit a variance reduction technique that makes the quality of LLP learning deteriorate only by a factor of k (k being bag size) in both ERM and SGD setups, as compared to full supervision. Finally, we validate our theoretical results on multiple datasets demonstrating our algorithm performs as well or better than previous LLP approaches in spite of its simplicity.

We consider learning in an adversarial Markov Decision Process (MDP) where the loss functions can change arbitrarily over K episodes and the state space can be arbitrarily large. We assume that the Q-function of any policy is linear in some known features, that is, a linear function approximation exists. The best existing regret upper bound for this setting (Luo et al., 2021) is of order mathcal O(K^{2/3}) (omitting all other dependencies), given access to a simulator. This paper provides two algorithms that improve the regret to mathcal O(sqrt K) in the same setting. Our first algorithm makes use of a refined analysis of the Follow-the-Regularized-Leader (FTRL) algorithm with the log-barrier regularizer. This analysis allows the loss estimators to be arbitrarily negative and might be of independent interest. Our second algorithm develops a magnitude-reduced loss estimator, further removing the polynomial dependency on the number of actions in the first algorithm and leading to the optimal regret bound (up to logarithmic terms and dependency on the horizon). Moreover, we also extend the first algorithm to simulator-free linear MDPs, which achieves mathcal O(K^{8/9}) regret and greatly improves over the best existing bound mathcal O(K^{14/15}). This algorithm relies on a better alternative to the Matrix Geometric Resampling procedure by Neu & Olkhovskaya (2020), which could again be of independent interest.

A key challenge of modern machine learning systems is to achieve Out-of-Distribution (OOD) generalization -- generalizing to target data whose distribution differs from that of source data. Despite its significant importance, the fundamental question of ``what are the most effective algorithms for OOD generalization'' remains open even under the standard setting of covariate shift. This paper addresses this fundamental question by proving that, surprisingly, classical Maximum Likelihood Estimation (MLE) purely using source data (without any modification) achieves the minimax optimality for covariate shift under the well-specified setting. That is, no algorithm performs better than MLE in this setting (up to a constant factor), justifying MLE is all you need. Our result holds for a very rich class of parametric models, and does not require any boundedness condition on the density ratio. We illustrate the wide applicability of our framework by instantiating it to three concrete examples -- linear regression, logistic regression, and phase retrieval. This paper further complement the study by proving that, under the misspecified setting, MLE is no longer the optimal choice, whereas Maximum Weighted Likelihood Estimator (MWLE) emerges as minimax optimal in certain scenarios.

The quality of many modern machine learning models improves as model complexity increases, an effect that has been quantified, for predictive performance, with the non-monotonic double descent learning curve. Here, we address the overarching question: is there an analogous theory of double descent for models which estimate uncertainty? We provide a partially affirmative and partially negative answer in the setting of Gaussian processes (GP). Under standard assumptions, we prove that higher model quality for optimally-tuned GPs (including uncertainty prediction) under marginal likelihood is realized for larger input dimensions, and therefore exhibits a monotone error curve. After showing that marginal likelihood does not naturally exhibit double descent in the input dimension, we highlight related forms of posterior predictive loss that do exhibit non-monotonicity. Finally, we verify empirically that our results hold for real data, beyond our considered assumptions, and we explore consequences involving synthetic covariates.

We study the problem of estimating the distribution of the return of a policy using an offline dataset that is not generated from the policy, i.e., distributional offline policy evaluation (OPE). We propose an algorithm called Fitted Likelihood Estimation (FLE), which conducts a sequence of Maximum Likelihood Estimation (MLE) and has the flexibility of integrating any state-of-the-art probabilistic generative models as long as it can be trained via MLE. FLE can be used for both finite-horizon and infinite-horizon discounted settings where rewards can be multi-dimensional vectors. Our theoretical results show that for both finite-horizon and infinite-horizon discounted settings, FLE can learn distributions that are close to the ground truth under total variation distance and Wasserstein distance, respectively. Our theoretical results hold under the conditions that the offline data covers the test policy's traces and that the supervised learning MLE procedures succeed. Experimentally, we demonstrate the performance of FLE with two generative models, Gaussian mixture models and diffusion models. For the multi-dimensional reward setting, FLE with diffusion models is capable of estimating the complicated distribution of the return of a test policy.

Traditional knowledge distillation focuses on aligning the student's predicted probabilities with both ground-truth labels and the teacher's predicted probabilities. However, the transition to predicted probabilities from logits would obscure certain indispensable information. To address this issue, it is intuitive to additionally introduce a logit-level loss function as a supplement to the widely used probability-level loss function, for exploiting the latent information of logits. Unfortunately, we empirically find that the amalgamation of the newly introduced logit-level loss and the previous probability-level loss will lead to performance degeneration, even trailing behind the performance of employing either loss in isolation. We attribute this phenomenon to the collapse of the classification head, which is verified by our theoretical analysis based on the neural collapse theory. Specifically, the gradients of the two loss functions exhibit contradictions in the linear classifier yet display no such conflict within the backbone. Drawing from the theoretical analysis, we propose a novel method called dual-head knowledge distillation, which partitions the linear classifier into two classification heads responsible for different losses, thereby preserving the beneficial effects of both losses on the backbone while eliminating adverse influences on the classification head. Extensive experiments validate that our method can effectively exploit the information inside the logits and achieve superior performance against state-of-the-art counterparts.

Likelihood approximations for images are not trivial to compute and can be useful in many applications. We examine the use of Contrastive Language-Image Pre-training (CLIP) to assess the likelihood of images and captions. We introduce Whitened CLIP, a novel transformation of the CLIP latent space via an invertible linear operation. This transformation ensures that each feature in the embedding space has zero mean, unit standard deviation, and no correlation with all other features, resulting in an identity covariance matrix. We show that the whitened embeddings statistics can be well approximated as a standard normal distribution, thus, the log-likelihood is estimated simply by the square Euclidean norm in the whitened embedding space. The whitening procedure is completely training-free and performed using a pre-computed whitening matrix, hence, is very fast. We present several preliminary experiments demonstrating the properties and applicability of these likelihood scores to images and captions.

Nearly all practical neural models for classification are trained using cross-entropy loss. Yet this ubiquitous choice is supported by little theoretical or empirical evidence. Recent work (Hui & Belkin, 2020) suggests that training using the (rescaled) square loss is often superior in terms of the classification accuracy. In this paper we propose the "squentropy" loss, which is the sum of two terms: the cross-entropy loss and the average square loss over the incorrect classes. We provide an extensive set of experiments on multi-class classification problems showing that the squentropy loss outperforms both the pure cross entropy and rescaled square losses in terms of the classification accuracy. We also demonstrate that it provides significantly better model calibration than either of these alternative losses and, furthermore, has less variance with respect to the random initialization. Additionally, in contrast to the square loss, squentropy loss can typically be trained using exactly the same optimization parameters, including the learning rate, as the standard cross-entropy loss, making it a true "plug-and-play" replacement. Finally, unlike the rescaled square loss, multiclass squentropy contains no parameters that need to be adjusted.

While language models have exceptional capabilities at text generation, they lack a natural inductive bias for emitting numbers and thus struggle in tasks involving reasoning over quantities, especially arithmetics. This has particular relevance in scientific datasets where combinations of text and numerical data are abundant. One fundamental limitation is the nature of the CE loss, which assumes a nominal (categorical) scale and thus cannot convey proximity between generated number tokens. As a remedy, we here present two versions of a number token loss. The first is based on an L_p loss between the ground truth token value and the weighted sum of the predicted class probabilities. The second loss minimizes the Wasserstein-1 distance between the distribution of the predicted output probabilities and the ground truth distribution. These regression-like losses can easily be added to any language model and extend the CE objective during training. We compare the proposed schemes on a mathematics dataset against existing tokenization, encoding, and decoding schemes for improving number representation in language models. Our results reveal a significant improvement in numerical accuracy when equipping a standard T5 model with the proposed loss schemes.

We focus on the classification problem with a separable dataset, one of the most important and classical problems from machine learning. The standard approach to this task is logistic regression with gradient descent (LR+GD). Recent studies have observed that LR+GD can find a solution with arbitrarily large step sizes, defying conventional optimization theory. Our work investigates this phenomenon and makes three interconnected key observations about LR+GD with large step sizes. First, we find a remarkably simple explanation of why LR+GD with large step sizes solves the classification problem: LR+GD reduces to a batch version of the celebrated perceptron algorithm when the step size gamma to infty. Second, we observe that larger step sizes lead LR+GD to higher logistic losses when it tends to the perceptron algorithm, but larger step sizes also lead to faster convergence to a solution for the classification problem, meaning that logistic loss is an unreliable metric of the proximity to a solution. Surprisingly, high loss values can actually indicate faster convergence. Third, since the convergence rate in terms of loss function values of LR+GD is unreliable, we examine the iteration complexity required by LR+GD with large step sizes to solve the classification problem and prove that this complexity is suboptimal. To address this, we propose a new method, Normalized LR+GD - based on the connection between LR+GD and the perceptron algorithm - with much better theoretical guarantees.

While large language models (LLMs) have achieved remarkable performance across a wide range of tasks, their massive scale incurs prohibitive computational and memory costs for pre-training from scratch. Recent studies have investigated the use of low-rank parameterization as a means of reducing model size and training cost. In this context, sparsity is often employed as a complementary technique to recover important information lost in low-rank compression by capturing salient features in the residual space. However, existing approaches typically combine low-rank and sparse components in a simplistic or ad hoc manner, often resulting in undesirable performance degradation compared to full-rank training. In this paper, we propose LOw-rank and Sparse pre-Training (LOST) for LLMs, a novel method that ingeniously integrates low-rank and sparse structures to enable effective training of LLMs from scratch under strict efficiency constraints. LOST applies singular value decomposition to weight matrices, preserving the dominant low-rank components, while allocating the remaining singular values to construct channel-wise sparse components to complement the expressiveness of low-rank training. We evaluate LOST on LLM pretraining ranging from 60M to 7B parameters. Our experiments show that LOST achieves competitive or superior performance compared to full-rank models, while significantly reducing both memory and compute overhead. Moreover, Code is available at https://github.com/JiaxiLi1/LOST-Low-rank-and-Sparse-Training-for-Large-Language-Models{LOST Repo}

Representing a manifold of very high-dimensional data with generative models has been shown to be computationally efficient in practice. However, this requires that the data manifold admits a global parameterization. In order to represent manifolds of arbitrary topology, we propose to learn a mixture model of variational autoencoders. Here, every encoder-decoder pair represents one chart of a manifold. We propose a loss function for maximum likelihood estimation of the model weights and choose an architecture that provides us the analytical expression of the charts and of their inverses. Once the manifold is learned, we use it for solving inverse problems by minimizing a data fidelity term restricted to the learned manifold. To solve the arising minimization problem we propose a Riemannian gradient descent algorithm on the learned manifold. We demonstrate the performance of our method for low-dimensional toy examples as well as for deblurring and electrical impedance tomography on certain image manifolds.

Generalization bounds which assess the difference between the true risk and the empirical risk, have been studied extensively. However, to obtain bounds, current techniques use strict assumptions such as a uniformly bounded or a Lipschitz loss function. To avoid these assumptions, in this paper, we follow an alternative approach: we relax uniform bounds assumptions by using on-average bounded loss and on-average bounded gradient norm assumptions. Following this relaxation, we propose a new generalization bound that exploits the contractivity of the log-Sobolev inequalities. These inequalities add an additional loss-gradient norm term to the generalization bound, which is intuitively a surrogate of the model complexity. We apply the proposed bound on Bayesian deep nets and empirically analyze the effect of this new loss-gradient norm term on different neural architectures.

Outliers introduce significant training challenges in neural networks by propagating erroneous gradients, which can degrade model performance and generalization. We propose the Z-Error Loss, a statistically principled approach that minimizes outlier influence during training by masking the contribution of data points identified as out-of-distribution within each batch. This method leverages batch-level statistics to automatically detect and exclude anomalous samples, allowing the model to focus its learning on the true underlying data structure. Our approach is robust, adaptive to data quality, and provides valuable diagnostics for data curation and cleaning.

With the increase in availability of large pre-trained language models (LMs) in Natural Language Processing (NLP), it becomes critical to assess their fit for a specific target task a priori - as fine-tuning the entire space of available LMs is computationally prohibitive and unsustainable. However, encoder transferability estimation has received little to no attention in NLP. In this paper, we propose to generate quantitative evidence to predict which LM, out of a pool of models, will perform best on a target task without having to fine-tune all candidates. We provide a comprehensive study on LM ranking for 10 NLP tasks spanning the two fundamental problem types of classification and structured prediction. We adopt the state-of-the-art Logarithm of Maximum Evidence (LogME) measure from Computer Vision (CV) and find that it positively correlates with final LM performance in 94% of the setups. In the first study of its kind, we further compare transferability measures with the de facto standard of human practitioner ranking, finding that evidence from quantitative metrics is more robust than pure intuition and can help identify unexpected LM candidates.

Cross-entropy is a widely used loss function in applications. It coincides with the logistic loss applied to the outputs of a neural network, when the softmax is used. But, what guarantees can we rely on when using cross-entropy as a surrogate loss? We present a theoretical analysis of a broad family of loss functions, comp-sum losses, that includes cross-entropy (or logistic loss), generalized cross-entropy, the mean absolute error and other cross-entropy-like loss functions. We give the first H-consistency bounds for these loss functions. These are non-asymptotic guarantees that upper bound the zero-one loss estimation error in terms of the estimation error of a surrogate loss, for the specific hypothesis set H used. We further show that our bounds are tight. These bounds depend on quantities called minimizability gaps. To make them more explicit, we give a specific analysis of these gaps for comp-sum losses. We also introduce a new family of loss functions, smooth adversarial comp-sum losses, that are derived from their comp-sum counterparts by adding in a related smooth term. We show that these loss functions are beneficial in the adversarial setting by proving that they admit H-consistency bounds. This leads to new adversarial robustness algorithms that consist of minimizing a regularized smooth adversarial comp-sum loss. While our main purpose is a theoretical analysis, we also present an extensive empirical analysis comparing comp-sum losses. We further report the results of a series of experiments demonstrating that our adversarial robustness algorithms outperform the current state-of-the-art, while also achieving a superior non-adversarial accuracy.

We propose sparsemax, a new activation function similar to the traditional softmax, but able to output sparse probabilities. After deriving its properties, we show how its Jacobian can be efficiently computed, enabling its use in a network trained with backpropagation. Then, we propose a new smooth and convex loss function which is the sparsemax analogue of the logistic loss. We reveal an unexpected connection between this new loss and the Huber classification loss. We obtain promising empirical results in multi-label classification problems and in attention-based neural networks for natural language inference. For the latter, we achieve a similar performance as the traditional softmax, but with a selective, more compact, attention focus.

Deep neural networks have demonstrated remarkable performance across numerous learning tasks but often suffer from miscalibration, resulting in unreliable probability outputs. This has inspired many recent works on mitigating miscalibration, particularly through post-hoc recalibration methods that aim to obtain calibrated probabilities without sacrificing the classification performance of pre-trained models. In this study, we summarize and categorize previous works into three general strategies: intuitively designed methods, binning-based methods, and methods based on formulations of ideal calibration. Through theoretical and practical analysis, we highlight ten common limitations in previous approaches. To address these limitations, we propose a probabilistic learning framework for calibration called h-calibration, which theoretically constructs an equivalent learning formulation for canonical calibration with boundedness. On this basis, we design a simple yet effective post-hoc calibration algorithm. Our method not only overcomes the ten identified limitations but also achieves markedly better performance than traditional methods, as validated by extensive experiments. We further analyze, both theoretically and experimentally, the relationship and advantages of our learning objective compared to traditional proper scoring rule. In summary, our probabilistic framework derives an approximately equivalent differentiable objective for learning error-bounded calibrated probabilities, elucidating the correspondence and convergence properties of computational statistics with respect to theoretical bounds in canonical calibration. The theoretical effectiveness is verified on standard post-hoc calibration benchmarks by achieving state-of-the-art performance. This research offers valuable reference for learning reliable likelihood in related fields.

For a parametric model of distributions, the closest distribution in the model to the true distribution located outside the model is considered. Measuring the closeness between two distributions with the Kullback-Leibler (K-L) divergence, the closest distribution is called the "information projection." The estimation risk of the maximum likelihood estimator (MLE) is defined as the expectation of K-L divergence between the information projection and the predictive distribution with plugged-in MLE. Here, the asymptotic expansion of the risk is derived up to n^{-2}-order, and the sufficient condition on the risk for the Bayes error rate between the true distribution and the information projection to be lower than a specified value is investigated. Combining these results, the "p-n criterion" is proposed, which determines whether the MLE is sufficiently close to the information projection for the given model and sample. In particular, the criterion for an exponential family model is relatively simple and can be used for a complex model with no explicit form of normalizing constant. This criterion can constitute a solution to the sample size or model acceptance problem. Use of the p-n criteria is demonstrated for two practical datasets. The relationship between the results and information criteria is also studied.

What do auto-encoders learn about the underlying data generating distribution? Recent work suggests that some auto-encoder variants do a good job of capturing the local manifold structure of data. This paper clarifies some of these previous observations by showing that minimizing a particular form of regularized reconstruction error yields a reconstruction function that locally characterizes the shape of the data generating density. We show that the auto-encoder captures the score (derivative of the log-density with respect to the input). It contradicts previous interpretations of reconstruction error as an energy function. Unlike previous results, the theorems provided here are completely generic and do not depend on the parametrization of the auto-encoder: they show what the auto-encoder would tend to if given enough capacity and examples. These results are for a contractive training criterion we show to be similar to the denoising auto-encoder training criterion with small corruption noise, but with contraction applied on the whole reconstruction function rather than just encoder. Similarly to score matching, one can consider the proposed training criterion as a convenient alternative to maximum likelihood because it does not involve a partition function. Finally, we show how an approximate Metropolis-Hastings MCMC can be setup to recover samples from the estimated distribution, and this is confirmed in sampling experiments.

Diffusion models have gained traction as powerful algorithms for synthesizing high-quality images. Central to these algorithms is the diffusion process, a set of equations which maps data to noise in a way that can significantly affect performance. In this paper, we explore whether the diffusion process can be learned from data. Our work is grounded in Bayesian inference and seeks to improve log-likelihood estimation by casting the learned diffusion process as an approximate variational posterior that yields a tighter lower bound (ELBO) on the likelihood. A widely held assumption is that the ELBO is invariant to the noise process: our work dispels this assumption and proposes multivariate learned adaptive noise (MULAN), a learned diffusion process that applies noise at different rates across an image. Specifically, our method relies on a multivariate noise schedule that is a function of the data to ensure that the ELBO is no longer invariant to the choice of the noise schedule as in previous works. Empirically, MULAN sets a new state-of-the-art in density estimation on CIFAR-10 and ImageNet and reduces the number of training steps by 50%. Code is available at https://github.com/s-sahoo/MuLAN

Unsupervised pretraining, which learns a useful representation using a large amount of unlabeled data to facilitate the learning of downstream tasks, is a critical component of modern large-scale machine learning systems. Despite its tremendous empirical success, the rigorous theoretical understanding of why unsupervised pretraining generally helps remains rather limited -- most existing results are restricted to particular methods or approaches for unsupervised pretraining with specialized structural assumptions. This paper studies a generic framework, where the unsupervised representation learning task is specified by an abstract class of latent variable models Phi and the downstream task is specified by a class of prediction functions Psi. We consider a natural approach of using Maximum Likelihood Estimation (MLE) for unsupervised pretraining and Empirical Risk Minimization (ERM) for learning downstream tasks. We prove that, under a mild ''informative'' condition, our algorithm achieves an excess risk of mathcal{O}(mathcal{C_Phi/m} + mathcal{C_Psi/n}) for downstream tasks, where C_Phi, C_Psi are complexity measures of function classes Phi, Psi, and m, n are the number of unlabeled and labeled data respectively. Comparing to the baseline of mathcal{O}(mathcal{C_{Phi circ Psi}/n}) achieved by performing supervised learning using only the labeled data, our result rigorously shows the benefit of unsupervised pretraining when m gg n and C_{Phicirc Psi} > C_Psi. This paper further shows that our generic framework covers a wide range of approaches for unsupervised pretraining, including factor models, Gaussian mixture models, and contrastive learning.

Denoising diffusion probabilistic models (DDPM) are a class of generative models which have recently been shown to produce excellent samples. We show that with a few simple modifications, DDPMs can also achieve competitive log-likelihoods while maintaining high sample quality. Additionally, we find that learning variances of the reverse diffusion process allows sampling with an order of magnitude fewer forward passes with a negligible difference in sample quality, which is important for the practical deployment of these models. We additionally use precision and recall to compare how well DDPMs and GANs cover the target distribution. Finally, we show that the sample quality and likelihood of these models scale smoothly with model capacity and training compute, making them easily scalable. We release our code at https://github.com/openai/improved-diffusion

While score-based generative models (SGMs) have achieved remarkable success in enormous image generation tasks, their mathematical foundations are still limited. In this paper, we analyze the approximation and generalization of SGMs in learning a family of sub-Gaussian probability distributions. We introduce a notion of complexity for probability distributions in terms of their relative density with respect to the standard Gaussian measure. We prove that if the log-relative density can be locally approximated by a neural network whose parameters can be suitably bounded, then the distribution generated by empirical score matching approximates the target distribution in total variation with a dimension-independent rate. We illustrate our theory through examples, which include certain mixtures of Gaussians. An essential ingredient of our proof is to derive a dimension-free deep neural network approximation rate for the true score function associated with the forward process, which is interesting in its own right.

We investigate statistical properties of a likelihood approach to nonparametric estimation of a singular distribution using deep generative models. More specifically, a deep generative model is used to model high-dimensional data that are assumed to concentrate around some low-dimensional structure. Estimating the distribution supported on this low-dimensional structure, such as a low-dimensional manifold, is challenging due to its singularity with respect to the Lebesgue measure in the ambient space. In the considered model, a usual likelihood approach can fail to estimate the target distribution consistently due to the singularity. We prove that a novel and effective solution exists by perturbing the data with an instance noise, which leads to consistent estimation of the underlying distribution with desirable convergence rates. We also characterize the class of distributions that can be efficiently estimated via deep generative models. This class is sufficiently general to contain various structured distributions such as product distributions, classically smooth distributions and distributions supported on a low-dimensional manifold. Our analysis provides some insights on how deep generative models can avoid the curse of dimensionality for nonparametric distribution estimation. We conduct a thorough simulation study and real data analysis to empirically demonstrate that the proposed data perturbation technique improves the estimation performance significantly.

We characterize the statistical efficiency of knowledge transfer through n samples from a teacher to a probabilistic student classifier with input space mathcal S over labels mathcal A. We show that privileged information at three progressive levels accelerates the transfer. At the first level, only samples with hard labels are known, via which the maximum likelihood estimator attains the minimax rate {|{mathcal S||{mathcal A}|}/{n}}. The second level has the teacher probabilities of sampled labels available in addition, which turns out to boost the convergence rate lower bound to {{|{mathcal S}||{mathcal A}|}/{n}}. However, under this second data acquisition protocol, minimizing a naive adaptation of the cross-entropy loss results in an asymptotically biased student. We overcome this limitation and achieve the fundamental limit by using a novel empirical variant of the squared error logit loss. The third level further equips the student with the soft labels (complete logits) on {mathcal A} given every sampled input, thereby provably enables the student to enjoy a rate {|{mathcal S}|}/{n} free of |{mathcal A}|. We find any Kullback-Leibler divergence minimizer to be optimal in the last case. Numerical simulations distinguish the four learners and corroborate our theory.

A promising class of generative models maps points from a simple distribution to a complex distribution through an invertible neural network. Likelihood-based training of these models requires restricting their architectures to allow cheap computation of Jacobian determinants. Alternatively, the Jacobian trace can be used if the transformation is specified by an ordinary differential equation. In this paper, we use Hutchinson's trace estimator to give a scalable unbiased estimate of the log-density. The result is a continuous-time invertible generative model with unbiased density estimation and one-pass sampling, while allowing unrestricted neural network architectures. We demonstrate our approach on high-dimensional density estimation, image generation, and variational inference, achieving the state-of-the-art among exact likelihood methods with efficient sampling.

Dual-encoder retrievers depend on the principle that relevant documents should score higher than irrelevant ones for a given query. Yet the dominant Noise Contrastive Estimation (NCE) objective, which underpins Contrastive Loss, optimizes a softened ranking surrogate that we rigorously prove is fundamentally oblivious to score separation quality and unrelated to AUC. This mismatch leads to poor calibration and suboptimal performance in downstream tasks like retrieval-augmented generation (RAG). To address this fundamental limitation, we introduce the MW loss, a new training objective that maximizes the Mann-Whitney U statistic, which is mathematically equivalent to the Area under the ROC Curve (AUC). MW loss encourages each positive-negative pair to be correctly ranked by minimizing binary cross entropy over score differences. We provide theoretical guarantees that MW loss directly upper-bounds the AoC, better aligning optimization with retrieval goals. We further promote ROC curves and AUC as natural threshold free diagnostics for evaluating retriever calibration and ranking quality. Empirically, retrievers trained with MW loss consistently outperform contrastive counterparts in AUC and standard retrieval metrics. Our experiments show that MW loss is an empirically superior alternative to Contrastive Loss, yielding better-calibrated and more discriminative retrievers for high-stakes applications like RAG.

Loss functions serve as the foundation of supervised learning and are often chosen prior to model development. To avoid potentially ad hoc choices of losses, statistical decision theory describes a desirable property for losses known as properness, which asserts that Bayes' rule is optimal. Recent works have sought to learn losses and models jointly. Existing methods do this by fitting an inverse canonical link function which monotonically maps R to [0,1] to estimate probabilities for binary problems. In this paper, we extend monotonicity to maps between R^{C-1} and the projected probability simplex Delta^{C-1} by using monotonicity of gradients of convex functions. We present {\sc LegendreTron} as a novel and practical method that jointly learns proper canonical losses and probabilities for multiclass problems. Tested on a benchmark of domains with up to 1,000 classes, our experimental results show that our method consistently outperforms the natural multiclass baseline under a t-test at 99% significance on all datasets with greater than 10 classes.

In this paper, we establish a connection between the parameterization of flow-based and energy-based generative models, and present a new flow-based modeling approach called energy-based normalizing flow (EBFlow). We demonstrate that by optimizing EBFlow with score-matching objectives, the computation of Jacobian determinants for linear transformations can be entirely bypassed. This feature enables the use of arbitrary linear layers in the construction of flow-based models without increasing the computational time complexity of each training iteration from O(D^2L) to O(D^3L) for an L-layered model that accepts D-dimensional inputs. This makes the training of EBFlow more efficient than the commonly-adopted maximum likelihood training method. In addition to the reduction in runtime, we enhance the training stability and empirical performance of EBFlow through a number of techniques developed based on our analysis of the score-matching methods. The experimental results demonstrate that our approach achieves a significant speedup compared to maximum likelihood estimation while outperforming prior methods with a noticeable margin in terms of negative log-likelihood (NLL).

Gradient descent has proven to be a powerful and effective technique for optimization in numerous machine learning applications. Recent advances in computational neuroscience have shown that learning in standard gradient descent optimization formulation is not consistent with learning in biological systems. This has opened up interesting avenues for building biologically inspired learning techniques. One such approach is inspired by Dale's law, which states that inhibitory and excitatory synapses do not swap roles during the course of learning. The resulting exponential gradient descent optimization scheme leads to log-normally distributed synaptic weights. Interestingly, the density that satisfies the Fokker-Planck equation corresponding to the stochastic differential equation (SDE) with geometric Brownian motion (GBM) is the log-normal density. Leveraging this connection, we start with the SDE governing geometric Brownian motion, and show that discretizing the corresponding reverse-time SDE yields a multiplicative update rule, which surprisingly, coincides with the sampling equivalent of the exponential gradient descent update founded on Dale's law. Furthermore, we propose a new formalism for multiplicative denoising score-matching, subsuming the loss function proposed by Hyvaerinen for non-negative data. Indeed, log-normally distributed data is positive and the proposed score-matching formalism turns out to be a natural fit. This allows for training of score-based models for image data and results in a novel multiplicative update scheme for sample generation starting from a log-normal density. Experimental results on MNIST, Fashion MNIST, and Kuzushiji datasets demonstrate generative capability of the new scheme. To the best of our knowledge, this is the first instance of a biologically inspired generative model employing multiplicative updates, founded on geometric Brownian motion.

We study the task of agnostically learning halfspaces under the Gaussian distribution. Specifically, given labeled examples (x,y) from an unknown distribution on R^n times { pm 1}, whose marginal distribution on x is the standard Gaussian and the labels y can be arbitrary, the goal is to output a hypothesis with 0-1 loss OPT+epsilon, where OPT is the 0-1 loss of the best-fitting halfspace. We prove a near-optimal computational hardness result for this task, under the widely believed sub-exponential time hardness of the Learning with Errors (LWE) problem. Prior hardness results are either qualitatively suboptimal or apply to restricted families of algorithms. Our techniques extend to yield near-optimal lower bounds for related problems, including ReLU regression.

Automated log analysis is crucial to ensure high availability and reliability of complex systems. The advent of LLMs in NLP has ushered in a new era of language model-driven automated log analysis, garnering significant interest. Within this field, two primary paradigms based on language models for log analysis have become prominent. Small Language Models (SLMs) follow the pre-train and fine-tune paradigm, focusing on the specific log analysis task through fine-tuning on supervised datasets. On the other hand, LLMs following the in-context learning paradigm, analyze logs by providing a few examples in prompt contexts without updating parameters. Despite their respective strengths, we notice that SLMs are more cost-effective but less powerful, whereas LLMs with large parameters are highly powerful but expensive and inefficient. To trade-off between the performance and inference costs of both models in automated log analysis, this paper introduces an adaptive log analysis framework known as AdaptiveLog, which effectively reduces the costs associated with LLM while ensuring superior results. This framework collaborates an LLM and a small language model, strategically allocating the LLM to tackle complex logs while delegating simpler logs to the SLM. Specifically, to efficiently query the LLM, we propose an adaptive selection strategy based on the uncertainty estimation of the SLM, where the LLM is invoked only when the SLM is uncertain. In addition, to enhance the reasoning ability of the LLM in log analysis tasks, we propose a novel prompt strategy by retrieving similar error-prone cases as the reference, enabling the model to leverage past error experiences and learn solutions from these cases. Extensive experiments demonstrate that AdaptiveLog achieves state-of-the-art results across different tasks, elevating the overall accuracy of log analysis while maintaining cost efficiency.

We study the problem of learning a single neuron with respect to the L_2^2-loss in the presence of adversarial label noise. We give an efficient algorithm that, for a broad family of activations including ReLUs, approximates the optimal L_2^2-error within a constant factor. Our algorithm applies under much milder distributional assumptions compared to prior work. The key ingredient enabling our results is a novel connection to local error bounds from optimization theory.

We present a novel approach for generating minority samples that live on low-density regions of a data manifold. Our framework is built upon diffusion models, leveraging the principle of guided sampling that incorporates an arbitrary energy-based guidance during inference time. The key defining feature of our sampler lies in its self-contained nature, \ie, implementable solely with a pretrained model. This distinguishes our sampler from existing techniques that require expensive additional components (like external classifiers) for minority generation. Specifically, we first estimate the likelihood of features within an intermediate latent sample by evaluating a reconstruction loss w.r.t. its posterior mean. The generation then proceeds with the minimization of the estimated likelihood, thereby encouraging the emergence of minority features in the latent samples of subsequent timesteps. To further improve the performance of our sampler, we provide several time-scheduling techniques that properly manage the influence of guidance over inference steps. Experiments on benchmark real datasets demonstrate that our approach can greatly improve the capability of creating realistic low-likelihood minority instances over the existing techniques without the reliance on costly additional elements. Code is available at https://github.com/soobin-um/sg-minority.

We study the problem of online generalized linear regression in the stochastic setting, where the label is generated from a generalized linear model with possibly unbounded additive noise. We provide a sharp analysis of the classical follow-the-regularized-leader (FTRL) algorithm to cope with the label noise. More specifically, for sigma-sub-Gaussian label noise, our analysis provides a regret upper bound of O(sigma^2 d log T) + o(log T), where d is the dimension of the input vector, T is the total number of rounds. We also prove a Omega(sigma^2dlog(T/d)) lower bound for stochastic online linear regression, which indicates that our upper bound is nearly optimal. In addition, we extend our analysis to a more refined Bernstein noise condition. As an application, we study generalized linear bandits with heteroscedastic noise and propose an algorithm based on FTRL to achieve the first variance-aware regret bound.

We propose algorithms for approximate filtering and smoothing in high-dimensional Factorial hidden Markov models. The approximation involves discarding, in a principled way, likelihood factors according to a notion of locality in a factor graph associated with the emission distribution. This allows the exponential-in-dimension cost of exact filtering and smoothing to be avoided. We prove that the approximation accuracy, measured in a local total variation norm, is "dimension-free" in the sense that as the overall dimension of the model increases the error bounds we derive do not necessarily degrade. A key step in the analysis is to quantify the error introduced by localizing the likelihood function in a Bayes' rule update. The factorial structure of the likelihood function which we exploit arises naturally when data have known spatial or network structure. We demonstrate the new algorithms on synthetic examples and a London Underground passenger flow problem, where the factor graph is effectively given by the train network.

Pretrained masked language models (MLMs) require finetuning for most NLP tasks. Instead, we evaluate MLMs out of the box via their pseudo-log-likelihood scores (PLLs), which are computed by masking tokens one by one. We show that PLLs outperform scores from autoregressive language models like GPT-2 in a variety of tasks. By rescoring ASR and NMT hypotheses, RoBERTa reduces an end-to-end LibriSpeech model's WER by 30% relative and adds up to +1.7 BLEU on state-of-the-art baselines for low-resource translation pairs, with further gains from domain adaptation. We attribute this success to PLL's unsupervised expression of linguistic acceptability without a left-to-right bias, greatly improving on scores from GPT-2 (+10 points on island effects, NPI licensing in BLiMP). One can finetune MLMs to give scores without masking, enabling computation in a single inference pass. In all, PLLs and their associated pseudo-perplexities (PPPLs) enable plug-and-play use of the growing number of pretrained MLMs; e.g., we use a single cross-lingual model to rescore translations in multiple languages. We release our library for language model scoring at https://github.com/awslabs/mlm-scoring.

We study the problem of determining whether a piece of text has been authored by a human or by a large language model (LLM). Existing state of the art logits-based detectors make use of statistics derived from the log-probability of the observed text evaluated using the distribution function of a given source LLM. However, relying solely on log probabilities can be sub-optimal. In response, we introduce AdaDetectGPT -- a novel classifier that adaptively learns a witness function from training data to enhance the performance of logits-based detectors. We provide statistical guarantees on its true positive rate, false positive rate, true negative rate and false negative rate. Extensive numerical studies show AdaDetectGPT nearly uniformly improves the state-of-the-art method in various combination of datasets and LLMs, and the improvement can reach up to 58%. A python implementation of our method is available at https://github.com/Mamba413/AdaDetectGPT.

Neural Posterior Estimation methods for simulation-based inference can be ill-suited for dealing with posterior distributions obtained by conditioning on multiple observations, as they tend to require a large number of simulator calls to learn accurate approximations. In contrast, Neural Likelihood Estimation methods can handle multiple observations at inference time after learning from individual observations, but they rely on standard inference methods, such as MCMC or variational inference, which come with certain performance drawbacks. We introduce a new method based on conditional score modeling that enjoys the benefits of both approaches. We model the scores of the (diffused) posterior distributions induced by individual observations, and introduce a way of combining the learned scores to approximately sample from the target posterior distribution. Our approach is sample-efficient, can naturally aggregate multiple observations at inference time, and avoids the drawbacks of standard inference methods.

Software systems often record important runtime information in logs to help with troubleshooting. Log-based anomaly detection has become a key research area that aims to identify system issues through log data, ultimately enhancing the reliability of software systems. Traditional deep learning methods often struggle to capture the semantic information embedded in log data, which is typically organized in natural language. In this paper, we propose LogLLM, a log-based anomaly detection framework that leverages large language models (LLMs). LogLLM employs BERT for extracting semantic vectors from log messages, while utilizing Llama, a transformer decoder-based model, for classifying log sequences. Additionally, we introduce a projector to align the vector representation spaces of BERT and Llama, ensuring a cohesive understanding of log semantics. Unlike conventional methods that require log parsers to extract templates, LogLLM preprocesses log messages with regular expressions, streamlining the entire process. Our framework is trained through a novel three-stage procedure designed to enhance performance and adaptability. Experimental results across four public datasets demonstrate that LogLLM outperforms state-of-the-art methods. Even when handling unstable logs, it effectively captures the semantic meaning of log messages and detects anomalies accurately.

Diffusion models have emerged as the de facto choice for generating visual signals. However, training a single model to predict noise across various levels poses significant challenges, necessitating numerous iterations and incurring significant computational costs. Various approaches, such as loss weighting strategy design and architectural refinements, have been introduced to expedite convergence. In this study, we propose a novel approach to design the noise schedule for enhancing the training of diffusion models. Our key insight is that the importance sampling of the logarithm of the Signal-to-Noise ratio (logSNR), theoretically equivalent to a modified noise schedule, is particularly beneficial for training efficiency when increasing the sample frequency around log SNR=0. We empirically demonstrate the superiority of our noise schedule over the standard cosine schedule. Furthermore, we highlight the advantages of our noise schedule design on the ImageNet benchmark, showing that the designed schedule consistently benefits different prediction targets.

Training energy-based models (EBMs) on high-dimensional data can be both challenging and time-consuming, and there exists a noticeable gap in sample quality between EBMs and other generative frameworks like GANs and diffusion models. To close this gap, inspired by the recent efforts of learning EBMs by maximizing diffusion recovery likelihood (DRL), we propose cooperative diffusion recovery likelihood (CDRL), an effective approach to tractably learn and sample from a series of EBMs defined on increasingly noisy versions of a dataset, paired with an initializer model for each EBM. At each noise level, the two models are jointly estimated within a cooperative training framework: samples from the initializer serve as starting points that are refined by a few MCMC sampling steps from the EBM. The EBM is then optimized by maximizing recovery likelihood, while the initializer model is optimized by learning from the difference between the refined samples and the initial samples. In addition, we made several practical designs for EBM training to further improve the sample quality. Combining these advances, our approach significantly boost the generation performance compared to existing EBM methods on CIFAR-10 and ImageNet datasets. We also demonstrate the effectiveness of our models for several downstream tasks, including classifier-free guided generation, compositional generation, image inpainting and out-of-distribution detection.

This work aims to understand how scaling improves language models, specifically in terms of training dynamics. We find that language models undergo loss deceleration early in training; an abrupt slowdown in the rate of loss improvement, resulting in piecewise linear behaviour of the loss curve in log-log space. Scaling up the model mitigates this transition by (1) decreasing the loss at which deceleration occurs, and (2) improving the log-log rate of loss improvement after deceleration. We attribute loss deceleration to a type of degenerate training dynamics we term zero-sum learning (ZSL). In ZSL, per-example gradients become systematically opposed, leading to destructive interference in per-example changes in loss. As a result, improving loss on one subset of examples degrades it on another, bottlenecking overall progress. Loss deceleration and ZSL provide new insights into the training dynamics underlying language model scaling laws, and could potentially be targeted directly to improve language models independent of scale. We make our code and artefacts available at: https://github.com/mirandrom/zsl

We initiate the study of proper losses for evaluating generative models in the discrete setting. Unlike traditional proper losses, we treat both the generative model and the target distribution as black-boxes, only assuming ability to draw i.i.d. samples. We define a loss to be black-box proper if the generative distribution that minimizes expected loss is equal to the target distribution. Using techniques from statistical estimation theory, we give a general construction and characterization of black-box proper losses: they must take a polynomial form, and the number of draws from the model and target distribution must exceed the degree of the polynomial. The characterization rules out a loss whose expectation is the cross-entropy between the target distribution and the model. By extending the construction to arbitrary sampling schemes such as Poisson sampling, however, we show that one can construct such a loss.

Flow-based generative models (Dinh et al., 2014) are conceptually attractive due to tractability of the exact log-likelihood, tractability of exact latent-variable inference, and parallelizability of both training and synthesis. In this paper we propose Glow, a simple type of generative flow using an invertible 1x1 convolution. Using our method we demonstrate a significant improvement in log-likelihood on standard benchmarks. Perhaps most strikingly, we demonstrate that a generative model optimized towards the plain log-likelihood objective is capable of efficient realistic-looking synthesis and manipulation of large images. The code for our model is available at https://github.com/openai/glow

Empirical risk minimization (ERM) with a computationally feasible surrogate loss is a widely accepted approach for classification. Notably, the convexity and calibration (CC) properties of a loss function ensure consistency of ERM in maximizing accuracy, thereby offering a wide range of options for surrogate losses. In this article, we propose a novel ensemble method, namely EnsLoss, which extends the ensemble learning concept to combine loss functions within the ERM framework. A key feature of our method is the consideration on preserving the "legitimacy" of the combined losses, i.e., ensuring the CC properties. Specifically, we first transform the CC conditions of losses into loss-derivatives, thereby bypassing the need for explicit loss functions and directly generating calibrated loss-derivatives. Therefore, inspired by Dropout, EnsLoss enables loss ensembles through one training process with doubly stochastic gradient descent (i.e., random batch samples and random calibrated loss-derivatives). We theoretically establish the statistical consistency of our approach and provide insights into its benefits. The numerical effectiveness of EnsLoss compared to fixed loss methods is demonstrated through experiments on a broad range of 14 OpenML tabular datasets and 46 image datasets with various deep learning architectures. Python repository and source code are available on GitHub at https://github.com/statmlben/ensloss.

In this work, we present a variety of novel information-theoretic generalization bounds for learning algorithms, from the supersample setting of Steinke & Zakynthinou (2020)-the setting of the "conditional mutual information" framework. Our development exploits projecting the loss pair (obtained from a training instance and a testing instance) down to a single number and correlating loss values with a Rademacher sequence (and its shifted variants). The presented bounds include square-root bounds, fast-rate bounds, including those based on variance and sharpness, and bounds for interpolating algorithms etc. We show theoretically or empirically that these bounds are tighter than all information-theoretic bounds known to date on the same supersample setting.

Diffusion models are known to be vulnerable to outliers in training data. In this paper we study an alternative diffusion loss function, which can preserve the high quality of generated data like the original squared L_{2} loss while at the same time being robust to outliers. We propose to use pseudo-Huber loss function with a time-dependent parameter to allow for the trade-off between robustness on the most vulnerable early reverse-diffusion steps and fine details restoration on the final steps. We show that pseudo-Huber loss with the time-dependent parameter exhibits better performance on corrupted datasets in both image and audio domains. In addition, the loss function we propose can potentially help diffusion models to resist dataset corruption while not requiring data filtering or purification compared to conventional training algorithms.

Recorrupted-to-Recorrupted (R2R) has emerged as a methodology for training deep networks for image restoration in a self-supervised manner from noisy measurement data alone, demonstrating equivalence in expectation to the supervised squared loss in the case of Gaussian noise. However, its effectiveness with non-Gaussian noise remains unexplored. In this paper, we propose Generalized R2R (GR2R), extending the R2R framework to handle a broader class of noise distribution as additive noise like log-Rayleigh and address the natural exponential family including Poisson and Gamma noise distributions, which play a key role in many applications including low-photon imaging and synthetic aperture radar. We show that the GR2R loss is an unbiased estimator of the supervised loss and that the popular Stein's unbiased risk estimator can be seen as a special case. A series of experiments with Gaussian, Poisson, and Gamma noise validate GR2R's performance, showing its effectiveness compared to other self-supervised methods.

The problem of estimating an unknown discrete distribution from its samples is a fundamental tenet of statistical learning. Over the past decade, it attracted significant research effort and has been solved for a variety of divergence measures. Surprisingly, an equally important problem, estimating an unknown Markov chain from its samples, is still far from understood. We consider two problems related to the min-max risk (expected loss) of estimating an unknown k-state Markov chain from its n sequential samples: predicting the conditional distribution of the next sample with respect to the KL-divergence, and estimating the transition matrix with respect to a natural loss induced by KL or a more general f-divergence measure. For the first measure, we determine the min-max prediction risk to within a linear factor in the alphabet size, showing it is Omega(kloglog n / n) and O(k^2loglog n / n). For the second, if the transition probabilities can be arbitrarily small, then only trivial uniform risk upper bounds can be derived. We therefore consider transition probabilities that are bounded away from zero, and resolve the problem for essentially all sufficiently smooth f-divergences, including KL-, L_2-, Chi-squared, Hellinger, and Alpha-divergences.

We give the first efficient algorithm for learning halfspaces in the testable learning model recently defined by Rubinfeld and Vasilyan (2023). In this model, a learner certifies that the accuracy of its output hypothesis is near optimal whenever the training set passes an associated test, and training sets drawn from some target distribution -- e.g., the Gaussian -- must pass the test. This model is more challenging than distribution-specific agnostic or Massart noise models where the learner is allowed to fail arbitrarily if the distributional assumption does not hold. We consider the setting where the target distribution is Gaussian (or more generally any strongly log-concave distribution) in d dimensions and the noise model is either Massart or adversarial (agnostic). For Massart noise, our tester-learner runs in polynomial time and outputs a hypothesis with (information-theoretically optimal) error opt + epsilon for any strongly log-concave target distribution. For adversarial noise, our tester-learner obtains error O(opt) + epsilon in polynomial time when the target distribution is Gaussian; for strongly log-concave distributions, we obtain O(opt) + epsilon in quasipolynomial time. Prior work on testable learning ignores the labels in the training set and checks that the empirical moments of the covariates are close to the moments of the base distribution. Here we develop new tests of independent interest that make critical use of the labels and combine them with the moment-matching approach of Gollakota et al. (2023). This enables us to simulate a variant of the algorithm of Diakonikolas et al. (2020) for learning noisy halfspaces using nonconvex SGD but in the testable learning setting.

Scaling law principles indicate a power-law correlation between loss and variables such as model size, dataset size, and computational resources utilized during training. These principles play a vital role in optimizing various aspects of model pre-training, ultimately contributing to the success of large language models such as GPT-4, Llama and Gemini. However, the original scaling law paper by OpenAI did not disclose the complete details necessary to derive the precise scaling law formulas, and their conclusions are only based on models containing up to 1.5 billion parameters. Though some subsequent works attempt to unveil these details and scale to larger models, they often neglect the training dependency of important factors such as the learning rate, context length and batch size, leading to their failure to establish a reliable formula for predicting the test loss trajectory. In this technical report, we confirm that the scaling law formulations proposed in the original OpenAI paper remain valid when scaling the model size up to 33 billion, but the constant coefficients in these formulas vary significantly with the experiment setup. We meticulously identify influential factors and provide transparent, step-by-step instructions to estimate all constant terms in scaling-law formulas by training on models with only 1M~60M parameters. Using these estimated formulas, we showcase the capability to accurately predict various attributes for models with up to 33B parameters before their training, including (1) the minimum possible test loss; (2) the minimum required training steps and processed tokens to achieve a specific loss; (3) the critical batch size with an optimal time/computation trade-off at any loss value; and (4) the complete test loss trajectory with arbitrary batch size.

The observations in many applications consist of counts of discrete events, such as photons hitting a detector, which cannot be effectively modeled using an additive bounded or Gaussian noise model, and instead require a Poisson noise model. As a result, accurate reconstruction of a spatially or temporally distributed phenomenon (f*) from Poisson data (y) cannot be effectively accomplished by minimizing a conventional penalized least-squares objective function. The problem addressed in this paper is the estimation of f* from y in an inverse problem setting, where (a) the number of unknowns may potentially be larger than the number of observations and (b) f* admits a sparse approximation. The optimization formulation considered in this paper uses a penalized negative Poisson log-likelihood objective function with nonnegativity constraints (since Poisson intensities are naturally nonnegative). In particular, the proposed approach incorporates key ideas of using separable quadratic approximations to the objective function at each iteration and penalization terms related to l1 norms of coefficient vectors, total variation seminorms, and partition-based multiscale estimation methods.

Long-tailed classification poses a challenge due to its heavy imbalance in class probabilities and tail-sensitivity risks with asymmetric misprediction costs. Recent attempts have used re-balancing loss and ensemble methods, but they are largely heuristic and depend heavily on empirical results, lacking theoretical explanation. Furthermore, existing methods overlook the decision loss, which characterizes different costs associated with tailed classes. This paper presents a general and principled framework from a Bayesian-decision-theory perspective, which unifies existing techniques including re-balancing and ensemble methods, and provides theoretical justifications for their effectiveness. From this perspective, we derive a novel objective based on the integrated risk and a Bayesian deep-ensemble approach to improve the accuracy of all classes, especially the "tail". Besides, our framework allows for task-adaptive decision loss which provides provably optimal decisions in varying task scenarios, along with the capability to quantify uncertainty. Finally, We conduct comprehensive experiments, including standard classification, tail-sensitive classification with a new False Head Rate metric, calibration, and ablation studies. Our framework significantly improves the current SOTA even on large-scale real-world datasets like ImageNet.

In this paper, we propose a new loss function called generalized end-to-end (GE2E) loss, which makes the training of speaker verification models more efficient than our previous tuple-based end-to-end (TE2E) loss function. Unlike TE2E, the GE2E loss function updates the network in a way that emphasizes examples that are difficult to verify at each step of the training process. Additionally, the GE2E loss does not require an initial stage of example selection. With these properties, our model with the new loss function decreases speaker verification EER by more than 10%, while reducing the training time by 60% at the same time. We also introduce the MultiReader technique, which allows us to do domain adaptation - training a more accurate model that supports multiple keywords (i.e. "OK Google" and "Hey Google") as well as multiple dialects.

We study the problem of classification with a reject option for a fixed predictor, applicable in natural language processing. We introduce a new problem formulation for this scenario, and an algorithm minimizing a new surrogate loss function. We provide a complete theoretical analysis of the surrogate loss function with a strong H-consistency guarantee. For evaluation, we choose the decontextualization task, and provide a manually-labelled dataset of 2mathord,000 examples. Our algorithm significantly outperforms the baselines considered, with a sim!!25% improvement in coverage when halving the error rate, which is only sim!! 3 % away from the theoretical limit.

Latent diffusion models (LDMs) power state-of-the-art high-resolution generative image models. LDMs learn the data distribution in the latent space of an autoencoder (AE) and produce images by mapping the generated latents into RGB image space using the AE decoder. While this approach allows for efficient model training and sampling, it induces a disconnect between the training of the diffusion model and the decoder, resulting in a loss of detail in the generated images. To remediate this disconnect, we propose to leverage the internal features of the decoder to define a latent perceptual loss (LPL). This loss encourages the models to create sharper and more realistic images. Our loss can be seamlessly integrated with common autoencoders used in latent diffusion models, and can be applied to different generative modeling paradigms such as DDPM with epsilon and velocity prediction, as well as flow matching. Extensive experiments with models trained on three datasets at 256 and 512 resolution show improved quantitative -- with boosts between 6% and 20% in FID -- and qualitative results when using our perceptual loss.

This paper introduces Bayesian Flow Networks (BFNs), a new class of generative model in which the parameters of a set of independent distributions are modified with Bayesian inference in the light of noisy data samples, then passed as input to a neural network that outputs a second, interdependent distribution. Starting from a simple prior and iteratively updating the two distributions yields a generative procedure similar to the reverse process of diffusion models; however it is conceptually simpler in that no forward process is required. Discrete and continuous-time loss functions are derived for continuous, discretised and discrete data, along with sample generation procedures. Notably, the network inputs for discrete data lie on the probability simplex, and are therefore natively differentiable, paving the way for gradient-based sample guidance and few-step generation in discrete domains such as language modelling. The loss function directly optimises data compression and places no restrictions on the network architecture. In our experiments BFNs achieve competitive log-likelihoods for image modelling on dynamically binarized MNIST and CIFAR-10, and outperform all known discrete diffusion models on the text8 character-level language modelling task.

This thesis provides methods and analysis of models which make progress on this goal. The techniques outlined are task agnostic, and should provide benefit when used with nearly any transformer LM. We introduce two new finetuning methods which add new capabilities to the models they are used on. The first adds a recurrence mechanism, which removes the fixed-window sized constraint and improves the efficiency of a transformer decoder. The second allows masked language models (MLMs) to be used for initialization of both the encoder and decoder of a non-autoregressive sequence-to-sequence transformer, opening up generative applications of models which were previously only used for natural language understanding tasks. We also introduce two new techniques for improving the quality of predictions of any transformer decoder without additional finetuning. One, hidden state optimization, can be applied to any transformer decoder to improve the quality of predictions at inference time, especially for few-shot classification. The other, conditional beam search, allows practitioners to search for natural language generation (NLG) model outputs with high likelihood while conditioning on the event that the output is not degenerate (e.g. empty, repetitive, etc.). Finally, we provide theoretical and empirical insights on the divergence of model-likelihood and output quality which has widely been observed in prior work. These insights apply to any model which represents a distribution over text, and apply to language models which are not transformers or even autoregressive. We argue that the NLP community has, to some extent, misunderstood the implications of these findings, and encourage a point of view which has more nuance.

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.

This paper investigates a novel lossy compression framework operating under logarithmic loss, designed to handle situations where the reconstruction distribution diverges from the source distribution. This framework is especially relevant for applications that require joint compression and retrieval, and in scenarios involving distributional shifts due to processing. We show that the proposed formulation extends the classical minimum entropy coupling framework by integrating a bottleneck, allowing for a controlled degree of stochasticity in the coupling. We explore the decomposition of the Minimum Entropy Coupling with Bottleneck (MEC-B) into two distinct optimization problems: Entropy-Bounded Information Maximization (EBIM) for the encoder, and Minimum Entropy Coupling (MEC) for the decoder. Through extensive analysis, we provide a greedy algorithm for EBIM with guaranteed performance, and characterize the optimal solution near functional mappings, yielding significant theoretical insights into the structural complexity of this problem. Furthermore, we illustrate the practical application of MEC-B through experiments in Markov Coding Games (MCGs) under rate limits. These games simulate a communication scenario within a Markov Decision Process, where an agent must transmit a compressed message from a sender to a receiver through its actions. Our experiments highlight the trade-offs between MDP rewards and receiver accuracy across various compression rates, showcasing the efficacy of our method compared to conventional compression baseline.

Supervised Fine-Tuning (SFT) serves as a crucial phase in aligning Large Language Models (LLMs) to specific task prerequisites. The selection of fine-tuning data profoundly influences the model's performance, whose principle is traditionally grounded in data quality and distribution. In this paper, we introduce a new dimension in SFT data selection: learnability. This new dimension is motivated by the intuition that SFT unlocks capabilities acquired by a LLM during the pretraining phase. Given that different pretrained models have disparate capabilities, the SFT data appropriate for one may not suit another. Thus, we introduce the term learnability to define the suitability of data for effective learning by the model. We present the Loss Based SFT Data Selection (LoBaSS) method, utilizing data learnability as the principal criterion for the selection SFT data. This method provides a nuanced approach, allowing the alignment of data selection with inherent model capabilities, ensuring optimal compatibility and learning efficiency. In experimental comparisons involving 7B and 13B models, our LoBaSS method is able to surpass full-data fine-tuning at merely 6% of the total training data. When employing 16.7% of the data, LoBaSS harmonizes the model's capabilities across conversational and mathematical domains, proving its efficacy and adaptability.

Powerful generative models, particularly in Natural Language Modelling, are commonly trained by maximizing a variational lower bound on the data log likelihood. These models often suffer from poor use of their latent variable, with ad-hoc annealing factors used to encourage retention of information in the latent variable. We discuss an alternative and general approach to latent variable modelling, based on an objective that combines the data log likelihood as well as the likelihood of a perfect reconstruction through an autoencoder. Tying these together ensures by design that the latent variable captures information about the observations, whilst retaining the ability to generate well. Interestingly, though this approach is a priori unrelated to VAEs, the lower bound attained is identical to the standard VAE bound but with the addition of a simple pre-factor; thus, providing a formal interpretation of the commonly used, ad-hoc pre-factors in training VAEs.

Large Language Models (LLMs) are increasingly employed in real-world applications, driving the need to evaluate the trustworthiness of their generated text. To this end, reliable uncertainty estimation is essential. Since current LLMs generate text autoregressively through a stochastic process, the same prompt can lead to varying outputs. Consequently, leading uncertainty estimation methods generate and analyze multiple output sequences to determine the LLM's uncertainty. However, generating output sequences is computationally expensive, making these methods impractical at scale. In this work, we inspect the theoretical foundations of the leading methods and explore new directions to enhance their computational efficiency. Building on the framework of proper scoring rules, we find that the negative log-likelihood of the most likely output sequence constitutes a theoretically grounded uncertainty measure. To approximate this alternative measure, we propose G-NLL, which has the advantage of being obtained using only a single output sequence generated by greedy decoding. This makes uncertainty estimation more efficient and straightforward, while preserving theoretical rigor. Empirical results demonstrate that G-NLL achieves state-of-the-art performance across various LLMs and tasks. Our work lays the foundation for efficient and reliable uncertainty estimation in natural language generation, challenging the necessity of more computationally involved methods currently leading the field.

Knowledge probing assesses to which degree a language model (LM) has successfully learned relational knowledge during pre-training. Probing is an inexpensive way to compare LMs of different sizes and training configurations. However, previous approaches rely on the objective function used in pre-training LMs and are thus applicable only to masked or causal LMs. As a result, comparing different types of LMs becomes impossible. To address this, we propose an approach that uses an LM's inherent ability to estimate the log-likelihood of any given textual statement. We carefully design an evaluation dataset of 7,731 instances (40,916 in a larger variant) from which we produce alternative statements for each relational fact, one of which is correct. We then evaluate whether an LM correctly assigns the highest log-likelihood to the correct statement. Our experimental evaluation of 22 common LMs shows that our proposed framework, BEAR, can effectively probe for knowledge across different LM types. We release the BEAR datasets and an open-source framework that implements the probing approach to the research community to facilitate the evaluation and development of LMs.

Despite a growing interest in diffusion-based language models, existing work has not shown that these models can attain nontrivial likelihoods on standard language modeling benchmarks. In this work, we take the first steps towards closing the likelihood gap between autoregressive and diffusion-based language models, with the goal of building and releasing a diffusion model which outperforms a small but widely-known autoregressive model. We pursue this goal through algorithmic improvements, scaling laws, and increased compute. On the algorithmic front, we introduce several methodological improvements for the maximum-likelihood training of diffusion language models. We then study scaling laws for our diffusion models and find compute-optimal training regimes which differ substantially from autoregressive models. Using our methods and scaling analysis, we train and release Plaid 1B, a large diffusion language model which outperforms GPT-2 124M in likelihood on benchmark datasets and generates fluent samples in unconditional and zero-shot control settings.

We present a new methodology for detecting out-of-distribution (OOD) images by utilizing norms of the score estimates at multiple noise scales. A score is defined to be the gradient of the log density with respect to the input data. Our methodology is completely unsupervised and follows a straight forward training scheme. First, we train a deep network to estimate scores for levels of noise. Once trained, we calculate the noisy score estimates for N in-distribution samples and take the L2-norms across the input dimensions (resulting in an NxL matrix). Then we train an auxiliary model (such as a Gaussian Mixture Model) to learn the in-distribution spatial regions in this L-dimensional space. This auxiliary model can now be used to identify points that reside outside the learned space. Despite its simplicity, our experiments show that this methodology significantly outperforms the state-of-the-art in detecting out-of-distribution images. For example, our method can effectively separate CIFAR-10 (inlier) and SVHN (OOD) images, a setting which has been previously shown to be difficult for deep likelihood models.

Large Language Models (LLMs) are widely used to evaluate natural language generation tasks as automated metrics. However, the likelihood, a measure of LLM's plausibility for a sentence, can vary due to superficial differences in sentences, such as word order and sentence structure. It is therefore possible that there might be a likelihood bias if LLMs are used for evaluation: they might overrate sentences with higher likelihoods while underrating those with lower likelihoods. In this paper, we investigate the presence and impact of likelihood bias in LLM-based evaluators. We also propose a method to mitigate the likelihood bias. Our method utilizes highly biased instances as few-shot examples for in-context learning. Our experiments in evaluating the data-to-text and grammatical error correction tasks reveal that several LLMs we test display a likelihood bias. Furthermore, our proposed method successfully mitigates this bias, also improving evaluation performance (in terms of correlation of models with human scores) significantly.

Large Language Models (LLMs) often expend significant computational resources generating boilerplate responses, such as refusals, simple acknowledgements and casual greetings, which adds unnecessary cost and latency. To address this inefficiency, we propose a simple yet highly effective method for detecting such responses after only a single generation step. We demonstrate that the log-probability distribution of the first generated token serves as a powerful signal for classifying the nature of the entire subsequent response. Our experiments, conducted across a diverse range of small, large, and reasoning-specialized models, show that the first-token log-probability vectors form distinctly separable clusters for different response types. Using a lightweight k-NN classifier, we achieve high accuracy in predicting whether a response will be a substantive answer or a form of boilerplate response, including user-specified refusals. The primary implication is a practical, computationally trivial technique, optimizing LLM inference by enabling early termination or redirection to a smaller model, thereby yielding significant savings in computational cost. This work presents a direct path toward more efficient and sustainable LLM deployment.

The generalization performance of a machine learning algorithm such as a neural network depends in a non-trivial way on the structure of the data distribution. To analyze the influence of data structure on test loss dynamics, we study an exactly solveable model of stochastic gradient descent (SGD) on mean square loss which predicts test loss when training on features with arbitrary covariance structure. We solve the theory exactly for both Gaussian features and arbitrary features and we show that the simpler Gaussian model accurately predicts test loss of nonlinear random-feature models and deep neural networks trained with SGD on real datasets such as MNIST and CIFAR-10. We show that the optimal batch size at a fixed compute budget is typically small and depends on the feature correlation structure, demonstrating the computational benefits of SGD with small batch sizes. Lastly, we extend our theory to the more usual setting of stochastic gradient descent on a fixed subsampled training set, showing that both training and test error can be accurately predicted in our framework on real data.

Recent works have shown a reduction from contextual bandits to online regression under a realizability assumption [Foster and Rakhlin, 2020, Foster and Krishnamurthy, 2021]. In this work, we investigate the use of neural networks for such online regression and associated Neural Contextual Bandits (NeuCBs). Using existing results for wide networks, one can readily show a {O}(T) regret for online regression with square loss, which via the reduction implies a {O}(K T^{3/4}) regret for NeuCBs. Departing from this standard approach, we first show a O(log T) regret for online regression with almost convex losses that satisfy QG (Quadratic Growth) condition, a generalization of the PL (Polyak-\L ojasiewicz) condition, and that have a unique minima. Although not directly applicable to wide networks since they do not have unique minima, we show that adding a suitable small random perturbation to the network predictions surprisingly makes the loss satisfy QG with unique minima. Based on such a perturbed prediction, we show a {O}(log T) regret for online regression with both squared loss and KL loss, and subsequently convert these respectively to mathcal{O}(KT) and mathcal{O}(KL^* + K) regret for NeuCB, where L^* is the loss of the best policy. Separately, we also show that existing regret bounds for NeuCBs are Omega(T) or assume i.i.d. contexts, unlike this work. Finally, our experimental results on various datasets demonstrate that our algorithms, especially the one based on KL loss, persistently outperform existing algorithms.

Designing pre-training objectives that more closely resemble the downstream tasks for pre-trained language models can lead to better performance at the fine-tuning stage, especially in the ad-hoc retrieval area. Existing pre-training approaches tailored for IR tried to incorporate weak supervised signals, such as query-likelihood based sampling, to construct pseudo query-document pairs from the raw textual corpus. However, these signals rely heavily on the sampling method. For example, the query likelihood model may lead to much noise in the constructed pre-training data. dagger This work was done during an internship at Huawei. In this paper, we propose to leverage the large-scale hyperlinks and anchor texts to pre-train the language model for ad-hoc retrieval. Since the anchor texts are created by webmasters and can usually summarize the target document, it can help to build more accurate and reliable pre-training samples than a specific algorithm. Considering different views of the downstream ad-hoc retrieval, we devise four pre-training tasks based on the hyperlinks. We then pre-train the Transformer model to predict the pair-wise preference, jointly with the Masked Language Model objective. Experimental results on two large-scale ad-hoc retrieval datasets show the significant improvement of our model compared with the existing methods.

We present a novel stochastic variational Gaussian process (GP) inference method, based on a posterior over a learnable set of weighted pseudo input-output points (coresets). Instead of a free-form variational family, the proposed coreset-based, variational tempered family for GPs (CVTGP) is defined in terms of the GP prior and the data-likelihood; hence, accommodating the modeling inductive biases. We derive CVTGP's lower bound for the log-marginal likelihood via marginalization of the proposed posterior over latent GP coreset variables, and show it is amenable to stochastic optimization. CVTGP reduces the learnable parameter size to O(M), enjoys numerical stability, and maintains O(M^3) time- and O(M^2) space-complexity, by leveraging a coreset-based tempered posterior that, in turn, provides sparse and explainable representations of the data. Results on simulated and real-world regression problems with Gaussian observation noise validate that CVTGP provides better evidence lower-bound estimates and predictive root mean squared error than alternative stochastic GP inference methods.

Understanding the gradient variance of black-box variational inference (BBVI) is a crucial step for establishing its convergence and developing algorithmic improvements. However, existing studies have yet to show that the gradient variance of BBVI satisfies the conditions used to study the convergence of stochastic gradient descent (SGD), the workhorse of BBVI. In this work, we show that BBVI satisfies a matching bound corresponding to the ABC condition used in the SGD literature when applied to smooth and quadratically-growing log-likelihoods. Our results generalize to nonlinear covariance parameterizations widely used in the practice of BBVI. Furthermore, we show that the variance of the mean-field parameterization has provably superior dimensional dependence.

As the field of representation learning grows, there has been a proliferation of different loss functions to solve different classes of problems. We introduce a single information-theoretic equation that generalizes a large collection of modern loss functions in machine learning. In particular, we introduce a framework that shows that several broad classes of machine learning methods are precisely minimizing an integrated KL divergence between two conditional distributions: the supervisory and learned representations. This viewpoint exposes a hidden information geometry underlying clustering, spectral methods, dimensionality reduction, contrastive learning, and supervised learning. This framework enables the development of new loss functions by combining successful techniques from across the literature. We not only present a wide array of proofs, connecting over 23 different approaches, but we also leverage these theoretical results to create state-of-the-art unsupervised image classifiers that achieve a +8% improvement over the prior state-of-the-art on unsupervised classification on ImageNet-1K. We also demonstrate that I-Con can be used to derive principled debiasing methods which improve contrastive representation learners.

When fitting the learning data of an individual to algorithm-like learning models, the observations are so dependent and non-stationary that one may wonder what the classical Maximum Likelihood Estimator (MLE) could do, even if it is the usual tool applied to experimental cognition. Our objective in this work is to show that the estimation of the learning rate cannot be efficient if the learning rate is constant in the classical Exp3 (Exponential weights for Exploration and Exploitation) algorithm. Secondly, we show that if the learning rate decreases polynomially with the sample size, then the prediction error and in some cases the estimation error of the MLE satisfy bounds in probability that decrease at a polynomial rate.

Approximate inference in Gaussian process (GP) models with non-conjugate likelihoods gets entangled with the learning of the model hyperparameters. We improve hyperparameter learning in GP models and focus on the interplay between variational inference (VI) and the learning target. While VI's lower bound to the marginal likelihood is a suitable objective for inferring the approximate posterior, we show that a direct approximation of the marginal likelihood as in Expectation Propagation (EP) is a better learning objective for hyperparameter optimization. We design a hybrid training procedure to bring the best of both worlds: it leverages conjugate-computation VI for inference and uses an EP-like marginal likelihood approximation for hyperparameter learning. We compare VI, EP, Laplace approximation, and our proposed training procedure and empirically demonstrate the effectiveness of our proposal across a wide range of data sets.

Recent end-to-end multi-object detectors simplify the inference pipeline by removing hand-crafted processes such as non-maximum suppression (NMS). However, during training, they still heavily rely on heuristics and hand-crafted processes which deteriorate the reliability of the predicted confidence score. In this paper, we propose a novel framework to train an end-to-end multi-object detector consisting of only two terms: negative log-likelihood (NLL) and a regularization term. In doing so, the multi-object detection problem is treated as density estimation of the ground truth bounding boxes utilizing a regularized mixture density model. The proposed end-to-end multi-object Detection with a Regularized Mixture Model (D-RMM) is trained by minimizing the NLL with the proposed regularization term, maximum component maximization (MCM) loss, preventing duplicate predictions. Our method reduces the heuristics of the training process and improves the reliability of the predicted confidence score. Moreover, our D-RMM outperforms the previous end-to-end detectors on MS COCO dataset.

The fluency and factual knowledge of large language models (LLMs) heightens the need for corresponding systems to detect whether a piece of text is machine-written. For example, students may use LLMs to complete written assignments, leaving instructors unable to accurately assess student learning. In this paper, we first demonstrate that text sampled from an LLM tends to occupy negative curvature regions of the model's log probability function. Leveraging this observation, we then define a new curvature-based criterion for judging if a passage is generated from a given LLM. This approach, which we call DetectGPT, does not require training a separate classifier, collecting a dataset of real or generated passages, or explicitly watermarking generated text. It uses only log probabilities computed by the model of interest and random perturbations of the passage from another generic pre-trained language model (e.g, T5). We find DetectGPT is more discriminative than existing zero-shot methods for model sample detection, notably improving detection of fake news articles generated by 20B parameter GPT-NeoX from 0.81 AUROC for the strongest zero-shot baseline to 0.95 AUROC for DetectGPT. See https://ericmitchell.ai/detectgpt for code, data, and other project information.

In this work, we propose to study the performance of a model trained with a sentence embedding regression loss component for the Automated Audio Captioning task. This task aims to build systems that can describe audio content with a single sentence written in natural language. Most systems are trained with the standard Cross-Entropy loss, which does not take into account the semantic closeness of the sentence. We found that adding a sentence embedding loss term reduces overfitting, but also increased SPIDEr from 0.397 to 0.418 in our first setting on the AudioCaps corpus. When we increased the weight decay value, we found our model to be much closer to the current state-of-the-art methods, with a SPIDEr score up to 0.444 compared to a 0.475 score. Moreover, this model uses eight times less trainable parameters. In this training setting, the sentence embedding loss has no more impact on the model performance.

Mixture of experts (MoE) has a well-principled finite mixture model construction for prediction, allowing the gating network (mixture weights) to learn from the predictors (explanatory variables) together with the experts' network (mixture component densities). We investigate the estimation properties of MoEs in a high-dimensional setting, where the number of predictors is much larger than the sample size, for which the literature lacks computational and especially theoretical results. We consider the class of finite MoE models with softmax gating functions and Gaussian regression experts, and focus on the theoretical properties of their l_1-regularized estimation via the Lasso. We provide a lower bound on the regularization parameter of the Lasso penalty that ensures an l_1-oracle inequality is satisfied by the Lasso estimator according to the Kullback--Leibler loss. We further state an l_1-ball oracle inequality for the l_1-penalized maximum likelihood estimator from the model selection.

Many researchers believe that ConvNets perform well on small or moderately sized datasets, but are not competitive with Vision Transformers when given access to datasets on the web-scale. We challenge this belief by evaluating a performant ConvNet architecture pre-trained on JFT-4B, a large labelled dataset of images often used for training foundation models. We consider pre-training compute budgets between 0.4k and 110k TPU-v4 core compute hours, and train a series of networks of increasing depth and width from the NFNet model family. We observe a log-log scaling law between held out loss and compute budget. After fine-tuning on ImageNet, NFNets match the reported performance of Vision Transformers with comparable compute budgets. Our strongest fine-tuned model achieves a Top-1 accuracy of 90.4%.

Convolutional Neural Networks have been shown to be vulnerable to adversarial examples, which are known to locate in subspaces close to where normal data lies but are not naturally occurring and of low probability. In this work, we investigate the potential effect defense techniques have on the geometry of the likelihood landscape - likelihood of the input images under the trained model. We first propose a way to visualize the likelihood landscape leveraging an energy-based model interpretation of discriminative classifiers. Then we introduce a measure to quantify the flatness of the likelihood landscape. We observe that a subset of adversarial defense techniques results in a similar effect of flattening the likelihood landscape. We further explore directly regularizing towards a flat landscape for adversarial robustness.

Existing methods for evaluating graph generative models primarily rely on Maximum Mean Discrepancy (MMD) metrics based on graph descriptors. While these metrics can rank generative models, they do not provide an absolute measure of performance. Their values are also highly sensitive to extrinsic parameters, namely kernel and descriptor parametrization, making them incomparable across different graph descriptors. We introduce PolyGraph Discrepancy (PGD), a new evaluation framework that addresses these limitations. It approximates the Jensen-Shannon distance of graph distributions by fitting binary classifiers to distinguish between real and generated graphs, featurized by these descriptors. The data log-likelihood of these classifiers approximates a variational lower bound on the JS distance between the two distributions. Resulting metrics are constrained to the unit interval [0,1] and are comparable across different graph descriptors. We further derive a theoretically grounded summary metric that combines these individual metrics to provide a maximally tight lower bound on the distance for the given descriptors. Thorough experiments demonstrate that PGD provides a more robust and insightful evaluation compared to MMD metrics. The PolyGraph framework for benchmarking graph generative models is made publicly available at https://github.com/BorgwardtLab/polygraph-benchmark.

Inspired by recent advancements in large language models (LLMs) for Natural Language Processing (NLP), there has been a surge in research focused on developing foundational models for time series forecasting. One approach involves training LLM architectures on tokenized time series data using cross-entropy loss. Although this method has demonstrated promising results, cross-entropy loss is primarily designed for classification tasks and does not account for the distance between classes. To address this limitation, we propose using the Wasserstein loss for such architectures. To validate our approach, we fine-tuned a foundational time series model on 22 zero-shot datasets, comparing the performance of cross-entropy loss with that of Wasserstein loss. Our results demonstrate that replacing cross-entropy loss with Wasserstein loss significantly improves point estimation.

In most machine learning tasks, we evaluate a model M on a given data population S by measuring a population-level metric F(S;M). Examples of such evaluation metric F include precision/recall for (binary) recognition, the F1 score for multi-class classification, and the BLEU metric for language generation. On the other hand, the model M is trained by optimizing a sample-level loss G(S_t;M) at each learning step t, where S_t is a subset of S (a.k.a. the mini-batch). Popular choices of G include cross-entropy loss, the Dice loss, and sentence-level BLEU scores. A fundamental assumption behind this paradigm is that the mean value of the sample-level loss G, if averaged over all possible samples, should effectively represent the population-level metric F of the task, such as, that E[ G(S_t;M) ] approx F(S;M). In this paper, we systematically investigate the above assumption in several NLP tasks. We show, both theoretically and experimentally, that some popular designs of the sample-level loss G may be inconsistent with the true population-level metric F of the task, so that models trained to optimize the former can be substantially sub-optimal to the latter, a phenomenon we call it, Simpson's bias, due to its deep connections with the classic paradox known as Simpson's reversal paradox in statistics and social sciences.

Scaling laws guide the development of large language models (LLMs) by offering estimates for the optimal balance of model size, tokens, and compute. More recently, loss-to-loss scaling laws that relate losses across pretraining datasets and downstream tasks have emerged as a powerful tool for understanding and improving LLM performance. In this work, we investigate which factors most strongly influence loss-to-loss scaling. Our experiments reveal that the pretraining data and tokenizer determine the scaling trend. In contrast, model size, optimization hyperparameters, and even significant architectural differences, such as between transformer-based models like Llama and state-space models like Mamba, have limited impact. Consequently, practitioners should carefully curate suitable pretraining datasets for optimal downstream performance, while architectures and other settings can be freely optimized for training efficiency.

Diffusion models may be viewed as hierarchical variational autoencoders (VAEs) with two improvements: parameter sharing for the conditional distributions in the generative process and efficient computation of the loss as independent terms over the hierarchy. We consider two changes to the diffusion model that retain these advantages while adding flexibility to the model. Firstly, we introduce a data- and depth-dependent mean function in the diffusion process, which leads to a modified diffusion loss. Our proposed framework, DiffEnc, achieves a statistically significant improvement in likelihood on CIFAR-10. Secondly, we let the ratio of the noise variance of the reverse encoder process and the generative process be a free weight parameter rather than being fixed to 1. This leads to theoretical insights: For a finite depth hierarchy, the evidence lower bound (ELBO) can be used as an objective for a weighted diffusion loss approach and for optimizing the noise schedule specifically for inference. For the infinite-depth hierarchy, on the other hand, the weight parameter has to be 1 to have a well-defined ELBO.

Unsupervised constituency parsers organize phrases within a sentence into a tree-shaped syntactic constituent structure that reflects the organization of sentence semantics. However, the traditional objective of maximizing sentence log-likelihood (LL) does not explicitly account for the close relationship between the constituent structure and the semantics, resulting in a weak correlation between LL values and parsing accuracy. In this paper, we introduce a novel objective for training unsupervised parsers: maximizing the information between constituent structures and sentence semantics (SemInfo). We introduce a bag-of-substrings model to represent the semantics and apply the probability-weighted information metric to estimate the SemInfo. Additionally, we develop a Tree Conditional Random Field (TreeCRF)-based model to apply the SemInfo maximization objective to Probabilistic Context-Free Grammar (PCFG) induction, the state-of-the-art method for unsupervised constituency parsing. Experiments demonstrate that SemInfo correlates more strongly with parsing accuracy than LL. Our algorithm significantly enhances parsing accuracy by an average of 7.85 points across five PCFG variants and in four languages, achieving new state-of-the-art results in three of the four languages.

We propose that the grokking phenomenon, where the train loss of a neural network decreases much earlier than its test loss, can arise due to a neural network transitioning from lazy training dynamics to a rich, feature learning regime. To illustrate this mechanism, we study the simple setting of vanilla gradient descent on a polynomial regression problem with a two layer neural network which exhibits grokking without regularization in a way that cannot be explained by existing theories. We identify sufficient statistics for the test loss of such a network, and tracking these over training reveals that grokking arises in this setting when the network first attempts to fit a kernel regression solution with its initial features, followed by late-time feature learning where a generalizing solution is identified after train loss is already low. We provide an asymptotic theoretical description of the grokking dynamics in this model using dynamical mean field theory (DMFT) for high dimensional data. We find that the key determinants of grokking are the rate of feature learning -- which can be controlled precisely by parameters that scale the network output -- and the alignment of the initial features with the target function y(x). We argue this delayed generalization arises when (1) the top eigenvectors of the initial neural tangent kernel and the task labels y(x) are misaligned, but (2) the dataset size is large enough so that it is possible for the network to generalize eventually, but not so large that train loss perfectly tracks test loss at all epochs, and (3) the network begins training in the lazy regime so does not learn features immediately. We conclude with evidence that this transition from lazy (linear model) to rich training (feature learning) can control grokking in more general settings, like on MNIST, one-layer Transformers, and student-teacher networks.

We develop task scaling laws and model ladders to predict the individual task performance of pretrained language models (LMs) in the overtrained setting. Standard power laws for language modeling loss cannot accurately model task performance. Therefore, we leverage a two-step prediction approach: first use model and data size to predict a task-specific loss, and then use this task loss to predict task performance. We train a set of small-scale "ladder" models, collect data points to fit the parameterized functions of the two prediction steps, and make predictions for two target models: a 7B model trained to 4T tokens and a 13B model trained to 5T tokens. Training the ladder models only costs 1% of the compute used for the target models. On four multiple-choice tasks written in ranked classification format, we can predict the accuracy of both target models within 2 points of absolute error. We have higher prediction error on four other tasks (average absolute error 6.9) and find that these are often tasks with higher variance in task metrics. We also find that using less compute to train fewer ladder models tends to deteriorate predictions. Finally, we empirically show that our design choices and the two-step approach lead to superior performance in establishing scaling laws.

We propose training fitted Q-iteration with log-loss (FQI-LOG) for batch reinforcement learning (RL). We show that the number of samples needed to learn a near-optimal policy with FQI-LOG scales with the accumulated cost of the optimal policy, which is zero in problems where acting optimally achieves the goal and incurs no cost. In doing so, we provide a general framework for proving small-cost bounds, i.e. bounds that scale with the optimal achievable cost, in batch RL. Moreover, we empirically verify that FQI-LOG uses fewer samples than FQI trained with squared loss on problems where the optimal policy reliably achieves the goal.

It is believed that in knowledge distillation (KD), the role of the teacher is to provide an estimate for the unknown Bayes conditional probability distribution (BCPD) to be used in the student training process. Conventionally, this estimate is obtained by training the teacher using maximum log-likelihood (MLL) method. To improve this estimate for KD, in this paper we introduce the concept of conditional mutual information (CMI) into the estimation of BCPD and propose a novel estimator called the maximum CMI (MCMI) method. Specifically, in MCMI estimation, both the log-likelihood and CMI of the teacher are simultaneously maximized when the teacher is trained. Through Eigen-CAM, it is further shown that maximizing the teacher's CMI value allows the teacher to capture more contextual information in an image cluster. Via conducting a thorough set of experiments, we show that by employing a teacher trained via MCMI estimation rather than one trained via MLL estimation in various state-of-the-art KD frameworks, the student's classification accuracy consistently increases, with the gain of up to 3.32\%. This suggests that the teacher's BCPD estimate provided by MCMI method is more accurate than that provided by MLL method. In addition, we show that such improvements in the student's accuracy are more drastic in zero-shot and few-shot settings. Notably, the student's accuracy increases with the gain of up to 5.72\% when 5\% of the training samples are available to the student (few-shot), and increases from 0\% to as high as 84\% for an omitted class (zero-shot). The code is available at https://github.com/iclr2024mcmi/ICLRMCMI.

Teams that have trained large Transformer-based models have reported training instabilities at large scale that did not appear when training with the same hyperparameters at smaller scales. Although the causes of such instabilities are of scientific interest, the amount of resources required to reproduce them has made investigation difficult. In this work, we seek ways to reproduce and study training stability and instability at smaller scales. First, we focus on two sources of training instability described in previous work: the growth of logits in attention layers (Dehghani et al., 2023) and divergence of the output logits from the log probabilities (Chowdhery et al., 2022). By measuring the relationship between learning rate and loss across scales, we show that these instabilities also appear in small models when training at high learning rates, and that mitigations previously employed at large scales are equally effective in this regime. This prompts us to investigate the extent to which other known optimizer and model interventions influence the sensitivity of the final loss to changes in the learning rate. To this end, we study methods such as warm-up, weight decay, and the muParam (Yang et al., 2022), and combine techniques to train small models that achieve similar losses across orders of magnitude of learning rate variation. Finally, to conclude our exploration we study two cases where instabilities can be predicted before they emerge by examining the scaling behavior of model activation and gradient norms.

The 100 MW cryogenic liquid oxygen/hydrogen multi-injector combustor BKD operated by the DLR Institute of Space Propulsion is a research platform that allows the study of thermoacoustic instabilities under realistic conditions, representative of small upper stage rocket engines. We use data from BKD experimental campaigns in which the static chamber pressure and fuel-oxidizer ratio are varied such that the first tangential mode of the combustor is excited under some conditions. We train an autoregressive Bayesian neural network model to forecast the amplitude of the dynamic pressure time series, inputting multiple sensor measurements (injector pressure/ temperature measurements, static chamber pressure, high-frequency dynamic pressure measurements, high-frequency OH* chemiluminescence measurements) and future flow rate control signals. The Bayesian nature of our algorithms allows us to work with a dataset whose size is restricted by the expense of each experimental run, without making overconfident extrapolations. We find that the networks are able to accurately forecast the evolution of the pressure amplitude and anticipate instability events on unseen experimental runs 500 milliseconds in advance. We compare the predictive accuracy of multiple models using different combinations of sensor inputs. We find that the high-frequency dynamic pressure signal is particularly informative. We also use the technique of integrated gradients to interpret the influence of different sensor inputs on the model prediction. The negative log-likelihood of data points in the test dataset indicates that predictive uncertainties are well-characterized by our Bayesian model and simulating a sensor failure event results as expected in a dramatic increase in the epistemic component of the uncertainty.

We present SURE-Score: an approach for learning score-based generative models using training samples corrupted by additive Gaussian noise. When a large training set of clean samples is available, solving inverse problems via score-based (diffusion) generative models trained on the underlying fully-sampled data distribution has recently been shown to outperform end-to-end supervised deep learning. In practice, such a large collection of training data may be prohibitively expensive to acquire in the first place. In this work, we present an approach for approximately learning a score-based generative model of the clean distribution, from noisy training data. We formulate and justify a novel loss function that leverages Stein's unbiased risk estimate to jointly denoise the data and learn the score function via denoising score matching, while using only the noisy samples. We demonstrate the generality of SURE-Score by learning priors and applying posterior sampling to ill-posed inverse problems in two practical applications from different domains: compressive wireless multiple-input multiple-output channel estimation and accelerated 2D multi-coil magnetic resonance imaging reconstruction, where we demonstrate competitive reconstruction performance when learning at signal-to-noise ratio values of 0 and 10 dB, respectively.

The asymptotically precise estimation of the generalization of kernel methods has recently received attention due to the parallels between neural networks and their associated kernels. However, prior works derive such estimates for training by kernel ridge regression (KRR), whereas neural networks are typically trained with gradient descent (GD). In the present work, we consider the training of kernels with a family of spectral algorithms specified by profile h(lambda), and including KRR and GD as special cases. Then, we derive the generalization error as a functional of learning profile h(lambda) for two data models: high-dimensional Gaussian and low-dimensional translation-invariant model. Under power-law assumptions on the spectrum of the kernel and target, we use our framework to (i) give full loss asymptotics for both noisy and noiseless observations (ii) show that the loss localizes on certain spectral scales, giving a new perspective on the KRR saturation phenomenon (iii) conjecture, and demonstrate for the considered data models, the universality of the loss w.r.t. non-spectral details of the problem, but only in case of noisy observation.

In today's heavily overparameterized models, the value of the training loss provides few guarantees on model generalization ability. Indeed, optimizing only the training loss value, as is commonly done, can easily lead to suboptimal model quality. Motivated by prior work connecting the geometry of the loss landscape and generalization, we introduce a novel, effective procedure for instead simultaneously minimizing loss value and loss sharpness. In particular, our procedure, Sharpness-Aware Minimization (SAM), seeks parameters that lie in neighborhoods having uniformly low loss; this formulation results in a min-max optimization problem on which gradient descent can be performed efficiently. We present empirical results showing that SAM improves model generalization across a variety of benchmark datasets (e.g., CIFAR-10, CIFAR-100, ImageNet, finetuning tasks) and models, yielding novel state-of-the-art performance for several. Additionally, we find that SAM natively provides robustness to label noise on par with that provided by state-of-the-art procedures that specifically target learning with noisy labels. We open source our code at https://github.com/google-research/sam.

There is a long history, as well as a recent explosion of interest, in statistical and generative modeling approaches based on score functions -- derivatives of the log-likelihood of a distribution. In seminal works, Hyv\"arinen proposed vanilla score matching as a way to learn distributions from data by computing an estimate of the score function of the underlying ground truth, and established connections between this method and established techniques like Contrastive Divergence and Pseudolikelihood estimation. It is by now well-known that vanilla score matching has significant difficulties learning multimodal distributions. Although there are various ways to overcome this difficulty, the following question has remained unanswered -- is there a natural way to sample multimodal distributions using just the vanilla score? Inspired by a long line of related experimental works, we prove that the Langevin diffusion with early stopping, initialized at the empirical distribution, and run on a score function estimated from data successfully generates natural multimodal distributions (mixtures of log-concave distributions).

This manuscript considers the problem of learning a random Gaussian network function using a fully connected network with frozen intermediate layers and trainable readout layer. This problem can be seen as a natural generalization of the widely studied random features model to deeper architectures. First, we prove Gaussian universality of the test error in a ridge regression setting where the learner and target networks share the same intermediate layers, and provide a sharp asymptotic formula for it. Establishing this result requires proving a deterministic equivalent for traces of the deep random features sample covariance matrices which can be of independent interest. Second, we conjecture the asymptotic Gaussian universality of the test error in the more general setting of arbitrary convex losses and generic learner/target architectures. We provide extensive numerical evidence for this conjecture, which requires the derivation of closed-form expressions for the layer-wise post-activation population covariances. In light of our results, we investigate the interplay between architecture design and implicit regularization.

We give an improved theoretical analysis of score-based generative modeling. Under a score estimate with small L^2 error (averaged across timesteps), we provide efficient convergence guarantees for any data distribution with second-order moment, by either employing early stopping or assuming smoothness condition on the score function of the data distribution. Our result does not rely on any log-concavity or functional inequality assumption and has a logarithmic dependence on the smoothness. In particular, we show that under only a finite second moment condition, approximating the following in reverse KL divergence in epsilon-accuracy can be done in tilde Oleft(d log (1/delta){epsilon}right) steps: 1) the variance-delta Gaussian perturbation of any data distribution; 2) data distributions with 1/delta-smooth score functions. Our analysis also provides a quantitative comparison between different discrete approximations and may guide the choice of discretization points in practice.

We find that the cross-entropy loss curves of neural language models empirically adhere to a scaling law with learning rate (LR) annealing over training steps (s): $L(s) = L_0 + Acdot S_1^{-alpha} - Ccdot S_2 Where S_1 is forward area and S_2$ is learning rate annealing area. This formulation takes into account two factors: (1) The forward scaling defined as typical scaling law, and (2) the additional loss drop brought by LR annealing. Therefore, this formulation can describe the full loss curve at each step, rather than the single loss point at the end of training. Applying the scaling law with LR annealing and fitting only one or two training curves, we can accurately predict the loss of language model training at any given step and across any learning rate scheduler (LRS). Furthermore, this equation accurately describes the dynamics during training process, and provides a theoretical verification and explanation for numerous experimental findings of previous studies, particularly those focusing on LR schedule and LR annealing. The resulting insights, also serve as a guide for researchers to select critical LRS in advance by prediction using our equation. Most significantly, since all the points in a full training curve follow the equation, we can achieve accurate loss prediction at any given step across any learning rate scheduler, while expending less than 1\% of the computational cost required by the chinchilla scaling law to fit language modeling loss. This approach extremely democratizes scaling law fitting and predicting in developing large language models.

The development of diffusion-based generative models over the past decade has largely proceeded independently of progress in representation learning. These diffusion models typically rely on regression-based objectives and generally lack explicit regularization. In this work, we propose Dispersive Loss, a simple plug-and-play regularizer that effectively improves diffusion-based generative models. Our loss function encourages internal representations to disperse in the hidden space, analogous to contrastive self-supervised learning, with the key distinction that it requires no positive sample pairs and therefore does not interfere with the sampling process used for regression. Compared to the recent method of representation alignment (REPA), our approach is self-contained and minimalist, requiring no pre-training, no additional parameters, and no external data. We evaluate Dispersive Loss on the ImageNet dataset across a range of models and report consistent improvements over widely used and strong baselines. We hope our work will help bridge the gap between generative modeling and representation learning.

Despite the effectiveness of recurrent neural network language models, their maximum likelihood estimation suffers from two limitations. It treats all sentences that do not match the ground truth as equally poor, ignoring the structure of the output space. Second, it suffers from "exposure bias": during training tokens are predicted given ground-truth sequences, while at test time prediction is conditioned on generated output sequences. To overcome these limitations we build upon the recent reward augmented maximum likelihood approach \ie sequence-level smoothing that encourages the model to predict sentences close to the ground truth according to a given performance metric. We extend this approach to token-level loss smoothing, and propose improvements to the sequence-level smoothing approach. Our experiments on two different tasks, image captioning and machine translation, show that token-level and sequence-level loss smoothing are complementary, and significantly improve results.

The output structure of database-like tables, consisting of values structured in horizontal rows and vertical columns identifiable by name, can cover a wide range of NLP tasks. Following this constatation, we propose a framework for text-to-table neural models applicable to problems such as extraction of line items, joint entity and relation extraction, or knowledge base population. The permutation-based decoder of our proposal is a generalized sequential method that comprehends information from all cells in the table. The training maximizes the expected log-likelihood for a table's content across all random permutations of the factorization order. During the content inference, we exploit the model's ability to generate cells in any order by searching over possible orderings to maximize the model's confidence and avoid substantial error accumulation, which other sequential models are prone to. Experiments demonstrate a high practical value of the framework, which establishes state-of-the-art results on several challenging datasets, outperforming previous solutions by up to 15%.

Real-world large-scale datasets are both noisily labeled and class-imbalanced. The issues seriously hurt the generalization of trained models. It is hence significant to address the simultaneous incorrect labeling and class-imbalance, i.e., the problem of learning with noisy labels on long-tailed data. Previous works develop several methods for the problem. However, they always rely on strong assumptions that are invalid or hard to be checked in practice. In this paper, to handle the problem and address the limitations of prior works, we propose a representation calibration method RCAL. Specifically, RCAL works with the representations extracted by unsupervised contrastive learning. We assume that without incorrect labeling and class imbalance, the representations of instances in each class conform to a multivariate Gaussian distribution, which is much milder and easier to be checked. Based on the assumption, we recover underlying representation distributions from polluted ones resulting from mislabeled and class-imbalanced data. Additional data points are then sampled from the recovered distributions to help generalization. Moreover, during classifier training, representation learning takes advantage of representation robustness brought by contrastive learning, which further improves the classifier performance. We derive theoretical results to discuss the effectiveness of our representation calibration. Experiments on multiple benchmarks justify our claims and confirm the superiority of the proposed method.

The loss landscape of neural networks is a critical aspect of their training, and understanding its properties is essential for improving their performance. In this paper, we investigate how the loss surface changes when the sample size increases, a previously unexplored issue. We theoretically analyze the convergence of the loss landscape in a fully connected neural network and derive upper bounds for the difference in loss function values when adding a new object to the sample. Our empirical study confirms these results on various datasets, demonstrating the convergence of the loss function surface for image classification tasks. Our findings provide insights into the local geometry of neural loss landscapes and have implications for the development of sample size determination techniques.

Although contrastive learning methods have shown prevailing performance on a variety of representation learning tasks, they encounter difficulty when the training dataset is long-tailed. Many researchers have combined contrastive learning and a logit adjustment technique to address this problem, but the combinations are done ad-hoc and a theoretical background has not yet been provided. The goal of this paper is to provide the background and further improve the performance. First, we show that the fundamental reason contrastive learning methods struggle with long-tailed tasks is that they try to maximize the mutual information maximization between latent features and input data. As ground-truth labels are not considered in the maximization, they are not able to address imbalances between class labels. Rather, we interpret the long-tailed recognition task as a mutual information maximization between latent features and ground-truth labels. This approach integrates contrastive learning and logit adjustment seamlessly to derive a loss function that shows state-of-the-art performance on long-tailed recognition benchmarks. It also demonstrates its efficacy in image segmentation tasks, verifying its versatility beyond image classification.

Current model quantization methods have shown their promising capability in reducing storage space and computation complexity. However, due to the diversity of quantization forms supported by different hardware, one limitation of existing solutions is that usually require repeated optimization for different scenarios. How to construct a model with flexible quantization forms has been less studied. In this paper, we explore a one-shot network quantization regime, named Elastic Quantization Neural Networks (EQ-Net), which aims to train a robust weight-sharing quantization supernet. First of all, we propose an elastic quantization space (including elastic bit-width, granularity, and symmetry) to adapt to various mainstream quantitative forms. Secondly, we propose the Weight Distribution Regularization Loss (WDR-Loss) and Group Progressive Guidance Loss (GPG-Loss) to bridge the inconsistency of the distribution for weights and output logits in the elastic quantization space gap. Lastly, we incorporate genetic algorithms and the proposed Conditional Quantization-Aware Accuracy Predictor (CQAP) as an estimator to quickly search mixed-precision quantized neural networks in supernet. Extensive experiments demonstrate that our EQ-Net is close to or even better than its static counterparts as well as state-of-the-art robust bit-width methods. Code can be available at https://github.com/xuke225/EQ-Net.git{https://github.com/xuke225/EQ-Net}.

Consistency models are a nascent family of generative models that can sample high quality data in one step without the need for adversarial training. Current consistency models achieve optimal sample quality by distilling from pre-trained diffusion models and employing learned metrics such as LPIPS. However, distillation limits the quality of consistency models to that of the pre-trained diffusion model, and LPIPS causes undesirable bias in evaluation. To tackle these challenges, we present improved techniques for consistency training, where consistency models learn directly from data without distillation. We delve into the theory behind consistency training and identify a previously overlooked flaw, which we address by eliminating Exponential Moving Average from the teacher consistency model. To replace learned metrics like LPIPS, we adopt Pseudo-Huber losses from robust statistics. Additionally, we introduce a lognormal noise schedule for the consistency training objective, and propose to double total discretization steps every set number of training iterations. Combined with better hyperparameter tuning, these modifications enable consistency models to achieve FID scores of 2.51 and 3.25 on CIFAR-10 and ImageNet 64times 64 respectively in a single sampling step. These scores mark a 3.5times and 4times improvement compared to prior consistency training approaches. Through two-step sampling, we further reduce FID scores to 2.24 and 2.77 on these two datasets, surpassing those obtained via distillation in both one-step and two-step settings, while narrowing the gap between consistency models and other state-of-the-art generative models.

Flow-based generative models parameterize probability distributions through an invertible transformation and can be trained by maximum likelihood. Invertible residual networks provide a flexible family of transformations where only Lipschitz conditions rather than strict architectural constraints are needed for enforcing invertibility. However, prior work trained invertible residual networks for density estimation by relying on biased log-density estimates whose bias increased with the network's expressiveness. We give a tractable unbiased estimate of the log density using a "Russian roulette" estimator, and reduce the memory required during training by using an alternative infinite series for the gradient. Furthermore, we improve invertible residual blocks by proposing the use of activation functions that avoid derivative saturation and generalizing the Lipschitz condition to induced mixed norms. The resulting approach, called Residual Flows, achieves state-of-the-art performance on density estimation amongst flow-based models, and outperforms networks that use coupling blocks at joint generative and discriminative modeling.

Mathematical reasoning is a challenging task for large language models (LLMs), while the scaling relationship of it with respect to LLM capacity is under-explored. In this paper, we investigate how the pre-training loss, supervised data amount, and augmented data amount influence the reasoning performances of a supervised LLM. We find that pre-training loss is a better indicator of the model's performance than the model's parameter count. We apply supervised fine-tuning (SFT) with different amounts of supervised data and empirically find a log-linear relation between data amount and model performance, and we find better models improve less with enlarged supervised datasets. To augment more data samples for improving model performances without any human effort, we propose to apply Rejection sampling Fine-Tuning (RFT). RFT uses supervised models to generate and collect correct reasoning paths as augmented fine-tuning datasets. We find with augmented samples containing more distinct reasoning paths, RFT improves mathematical reasoning performance more for LLMs. We also find RFT brings more improvement for less performant LLMs. Furthermore, we combine rejection samples from multiple models which push LLaMA-7B to an accuracy of 49.3% and outperforms the supervised fine-tuning (SFT) accuracy of 35.9% significantly.

Language model inversion seeks to recover hidden prompts using only language model outputs. This capability has implications for security and accountability in language model deployments, such as leaking private information from an API-protected language model's system message. We propose a new method -- prompt inversion from logprob sequences (PILS) -- that recovers hidden prompts by gleaning clues from the model's next-token probabilities over the course of multiple generation steps. Our method is enabled by a key insight: The vector-valued outputs of a language model occupy a low-dimensional subspace. This enables us to losslessly compress the full next-token probability distribution over multiple generation steps using a linear map, allowing more output information to be used for inversion. Our approach yields massive gains over previous state-of-the-art methods for recovering hidden prompts, achieving 2--3.5 times higher exact recovery rates across test sets, in one case increasing the recovery rate from 17% to 60%. Our method also exhibits surprisingly good generalization behavior; for instance, an inverter trained on 16 generations steps gets 5--27 points higher prompt recovery when we increase the number of steps to 32 at test time. Furthermore, we demonstrate strong performance of our method on the more challenging task of recovering hidden system messages. We also analyze the role of verbatim repetition in prompt recovery and propose a new method for cross-family model transfer for logit-based inverters. Our findings show that next-token probabilities are a considerably more vulnerable attack surface for inversion attacks than previously known.

This paper investigates the problem of generalized linear bandits with heavy-tailed rewards, whose (1+epsilon)-th moment is bounded for some epsilonin (0,1]. Although there exist methods for generalized linear bandits, most of them focus on bounded or sub-Gaussian rewards and are not well-suited for many real-world scenarios, such as financial markets and web-advertising. To address this issue, we propose two novel algorithms based on truncation and mean of medians. These algorithms achieve an almost optimal regret bound of O(dT^{1{1+epsilon}}), where d is the dimension of contextual information and T is the time horizon. Our truncation-based algorithm supports online learning, distinguishing it from existing truncation-based approaches. Additionally, our mean-of-medians-based algorithm requires only O(log T) rewards and one estimator per epoch, making it more practical. Moreover, our algorithms improve the regret bounds by a logarithmic factor compared to existing algorithms when epsilon=1. Numerical experimental results confirm the merits of our algorithms.

The Invariant Risk Minimization (IRM) principle was first proposed by Arjovsky et al. [2019] to address the domain generalization problem by leveraging data heterogeneity from differing experimental conditions. Specifically, IRM seeks to find a data representation under which an optimal classifier remains invariant across all domains. Despite the conceptual appeal of IRM, the effectiveness of the originally proposed invariance penalty has recently been brought into question. In particular, there exists counterexamples for which that invariance penalty can be arbitrarily small for non-invariant data representations. We propose an alternative invariance penalty by revisiting the Gramian matrix of the data representation. We discuss the role of its eigenvalues in the relationship between the risk and the invariance penalty, and demonstrate that it is ill-conditioned for said counterexamples. The proposed approach is guaranteed to recover an invariant representation for linear settings under mild non-degeneracy conditions. Its effectiveness is substantiated by experiments on DomainBed and InvarianceUnitTest, two extensive test beds for domain generalization.

While scaling laws provide a reliable methodology for predicting train loss across compute scales for a single data distribution, less is known about how these predictions should change as we change the distribution. In this paper, we derive a strategy for predicting one loss from another and apply it to predict across different pre-training datasets and from pre-training data to downstream task data. Our predictions extrapolate well even at 20x the largest FLOP budget used to fit the curves. More precisely, we find that there are simple shifted power law relationships between (1) the train losses of two models trained on two separate datasets when the models are paired by training compute (train-to-train), (2) the train loss and the test loss on any downstream distribution for a single model (train-to-test), and (3) the test losses of two models trained on two separate train datasets (test-to-test). The results hold up for pre-training datasets that differ substantially (some are entirely code and others have no code at all) and across a variety of downstream tasks. Finally, we find that in some settings these shifted power law relationships can yield more accurate predictions than extrapolating single-dataset scaling laws.

Recent studies have revealed a number of pathologies of neural machine translation (NMT) systems. Hypotheses explaining these mostly suggest there is something fundamentally wrong with NMT as a model or its training algorithm, maximum likelihood estimation (MLE). Most of this evidence was gathered using maximum a posteriori (MAP) decoding, a decision rule aimed at identifying the highest-scoring translation, i.e. the mode. We argue that the evidence corroborates the inadequacy of MAP decoding more than casts doubt on the model and its training algorithm. In this work, we show that translation distributions do reproduce various statistics of the data well, but that beam search strays from such statistics. We show that some of the known pathologies and biases of NMT are due to MAP decoding and not to NMT's statistical assumptions nor MLE. In particular, we show that the most likely translations under the model accumulate so little probability mass that the mode can be considered essentially arbitrary. We therefore advocate for the use of decision rules that take into account the translation distribution holistically. We show that an approximation to minimum Bayes risk decoding gives competitive results confirming that NMT models do capture important aspects of translation well in expectation.

Time Series Imputation (TSI), which aims to recover missing values in temporal data, remains a fundamental challenge due to the complex and often high-rate missingness in real-world scenarios. Existing models typically optimize the point-wise reconstruction loss, focusing on recovering numerical values (local information). However, we observe that under high missing rates, these models still perform well in the training phase yet produce poor imputations and distorted latent representation distributions (global information) in the inference phase. This reveals a critical optimization dilemma: current objectives lack global guidance, leading models to overfit local noise and fail to capture global information of the data. To address this issue, we propose a new training paradigm, Glocal Information Bottleneck (Glocal-IB). Glocal-IB is model-agnostic and extends the standard IB framework by introducing a Global Alignment loss, derived from a tractable mutual information approximation. This loss aligns the latent representations of masked inputs with those of their originally observed counterparts. It helps the model retain global structure and local details while suppressing noise caused by missing values, giving rise to better generalization under high missingness. Extensive experiments on nine datasets confirm that Glocal-IB leads to consistently improved performance and aligned latent representations under missingness. Our code implementation is available in https://github.com/Muyiiiii/NeurIPS-25-Glocal-IB.

Finding the mode of a high dimensional probability distribution D is a fundamental algorithmic problem in statistics and data analysis. There has been particular interest in efficient methods for solving the problem when D is represented as a mixture model or kernel density estimate, although few algorithmic results with worst-case approximation and runtime guarantees are known. In this work, we significantly generalize a result of (LeeLiMusco:2021) on mode approximation for Gaussian mixture models. We develop randomized dimensionality reduction methods for mixtures involving a broader class of kernels, including the popular logistic, sigmoid, and generalized Gaussian kernels. As in Lee et al.'s work, our dimensionality reduction results yield quasi-polynomial algorithms for mode finding with multiplicative accuracy (1-epsilon) for any epsilon > 0. Moreover, when combined with gradient descent, they yield efficient practical heuristics for the problem. In addition to our positive results, we prove a hardness result for box kernels, showing that there is no polynomial time algorithm for finding the mode of a kernel density estimate, unless P = NP. Obtaining similar hardness results for kernels used in practice (like Gaussian or logistic kernels) is an interesting future direction.

Recently, diffusion probabilistic models (DPMs) have achieved promising results in diverse generative tasks. A typical DPM framework includes a forward process that gradually diffuses the data distribution and a reverse process that recovers the data distribution from time-dependent data scores. In this work, we observe that the stochastic reverse process of data scores is a martingale, from which concentration bounds and the optional stopping theorem for data scores can be derived. Then, we discover a simple way for calibrating an arbitrary pretrained DPM, with which the score matching loss can be reduced and the lower bounds of model likelihood can consequently be increased. We provide general calibration guidelines under various model parametrizations. Our calibration method is performed only once and the resulting models can be used repeatedly for sampling. We conduct experiments on multiple datasets to empirically validate our proposal. Our code is at https://github.com/thudzj/Calibrated-DPMs.

Conditional language models are predominantly trained with maximum likelihood estimation (MLE), giving probability mass to sparsely observed target sequences. While MLE trained models assign high probability to plausible sequences given the context, the model probabilities often do not accurately rank-order generated sequences by quality. This has been empirically observed in beam search decoding as output quality degrading with large beam sizes, and decoding strategies benefiting from heuristics such as length normalization and repetition-blocking. In this work, we introduce sequence likelihood calibration (SLiC) where the likelihood of model generated sequences are calibrated to better align with reference sequences in the model's latent space. With SLiC, decoding heuristics become unnecessary and decoding candidates' quality significantly improves regardless of the decoding method. Furthermore, SLiC shows no sign of diminishing returns with model scale, and presents alternative ways to improve quality with limited training and inference budgets. With SLiC, we exceed or match SOTA results on a wide range of generation tasks spanning abstractive summarization, question generation, abstractive question answering and data-to-text generation, even with modest-sized models.

Offline optimization has recently emerged as an increasingly popular approach to mitigate the prohibitively expensive cost of online experimentation. The key idea is to learn a surrogate of the black-box function that underlines the target experiment using a static (offline) dataset of its previous input-output queries. Such an approach is, however, fraught with an out-of-distribution issue where the learned surrogate becomes inaccurate outside the offline data regimes. To mitigate this, existing offline optimizers have proposed numerous conditioning techniques to prevent the learned surrogate from being too erratic. Nonetheless, such conditioning strategies are often specific to particular surrogate or search models, which might not generalize to a different model choice. This motivates us to develop a model-agnostic approach instead, which incorporates a notion of model sharpness into the training loss of the surrogate as a regularizer. Our approach is supported by a new theoretical analysis demonstrating that reducing surrogate sharpness on the offline dataset provably reduces its generalized sharpness on unseen data. Our analysis extends existing theories from bounding generalized prediction loss (on unseen data) with loss sharpness to bounding the worst-case generalized surrogate sharpness with its empirical estimate on training data, providing a new perspective on sharpness regularization. Our extensive experimentation on a diverse range of optimization tasks also shows that reducing surrogate sharpness often leads to significant improvement, marking (up to) a noticeable 9.6% performance boost. Our code is publicly available at https://github.com/cuong-dm/IGNITE

This paper proposes a new loss function for adversarial training. Since adversarial training has difficulties, e.g., necessity of high model capacity, focusing on important data points by weighting cross-entropy loss has attracted much attention. However, they are vulnerable to sophisticated attacks, e.g., Auto-Attack. This paper experimentally reveals that the cause of their vulnerability is their small margins between logits for the true label and the other labels. Since neural networks classify the data points based on the logits, logit margins should be large enough to avoid flipping the largest logit by the attacks. Importance-aware methods do not increase logit margins of important samples but decrease those of less-important samples compared with cross-entropy loss. To increase logit margins of important samples, we propose switching one-vs-the-rest loss (SOVR), which switches from cross-entropy to one-vs-the-rest loss for important samples that have small logit margins. We prove that one-vs-the-rest loss increases logit margins two times larger than the weighted cross-entropy loss for a simple problem. We experimentally confirm that SOVR increases logit margins of important samples unlike existing methods and achieves better robustness against Auto-Attack than importance-aware methods.

With the rapid development of diffusion models and flow-based generative models, there has been a surge of interests in solving noisy linear inverse problems, e.g., super-resolution, deblurring, denoising, colorization, etc, with generative models. However, while remarkable reconstruction performances have been achieved, their inference time is typically too slow since most of them rely on the seminal diffusion posterior sampling (DPS) framework and thus to approximate the intractable likelihood score, time-consuming gradient calculation through back-propagation is needed. To address this issue, this paper provides a fast and effective solution by proposing a simple closed-form approximation to the likelihood score. For both diffusion and flow-based models, extensive experiments are conducted on various noisy linear inverse problems such as noisy super-resolution, denoising, deblurring, and colorization. In all these tasks, our method (namely DMPS) demonstrates highly competitive or even better reconstruction performances while being significantly faster than all the baseline methods.

We study the data selection problem, whose aim is to select a small representative subset of data that can be used to efficiently train a machine learning model. We present a new data selection approach based on k-means clustering and sensitivity sampling. Assuming access to an embedding representation of the data with respect to which the model loss is H\"older continuous, our approach provably allows selecting a set of ``typical'' k + 1/varepsilon^2 elements whose average loss corresponds to the average loss of the whole dataset, up to a multiplicative (1pmvarepsilon) factor and an additive varepsilon lambda Phi_k, where Phi_k represents the k-means cost for the input embeddings and lambda is the H\"older constant. We furthermore demonstrate the performance and scalability of our approach on fine-tuning foundation models and show that it outperforms state-of-the-art methods. We also show how it can be applied on linear regression, leading to a new sampling strategy that surprisingly matches the performances of leverage score sampling, while being conceptually simpler and more scalable.

Optimizing data mixtures for supervised fine-tuning (SFT) of large language models (LLMs) is critical for developing general-purpose models, yet this area remains underexplored. In this paper, we frame data mixing as an optimization problem and introduce a novel method designed to minimize validation loss. Our approach parametrizes the loss by modeling effective data transferred and leveraging scaling laws for fine-tuning. By experimenting with various small-scale data mixtures, we fit these parameters and derive the optimal weights. We provide both mathematical proofs and empirical results demonstrating that our algorithm achieves excellent overall and individual performance across all domains. Through controlled experiments, we show that models trained with our optimized weights perform on par with those using optimal weights determined via grid search, with per-domain loss only 0.66% higher than the best domain loss from grid search on average. Additionally, we show that reweighting popular SFT datasets using our method improves both validation loss and downstream performance. Finally, we discuss how our method can generalize to guide data selection for domain-specific models and provide insights into SFT.

Denoising diffusion probabilistic models (DDPMs) (Ho et al. 2020) have shown impressive results on image and waveform generation in continuous state spaces. Here, we introduce Discrete Denoising Diffusion Probabilistic Models (D3PMs), diffusion-like generative models for discrete data that generalize the multinomial diffusion model of Hoogeboom et al. 2021, by going beyond corruption processes with uniform transition probabilities. This includes corruption with transition matrices that mimic Gaussian kernels in continuous space, matrices based on nearest neighbors in embedding space, and matrices that introduce absorbing states. The third allows us to draw a connection between diffusion models and autoregressive and mask-based generative models. We show that the choice of transition matrix is an important design decision that leads to improved results in image and text domains. We also introduce a new loss function that combines the variational lower bound with an auxiliary cross entropy loss. For text, this model class achieves strong results on character-level text generation while scaling to large vocabularies on LM1B. On the image dataset CIFAR-10, our models approach the sample quality and exceed the log-likelihood of the continuous-space DDPM model.

Clustering is a widely deployed unsupervised learning tool. Model-based clustering is a flexible framework to tackle data heterogeneity when the clusters have different shapes. Likelihood-based inference for mixture distributions often involves non-convex and high-dimensional objective functions, imposing difficult computational and statistical challenges. The classic expectation-maximization (EM) algorithm is a computationally thrifty iterative method that maximizes a surrogate function minorizing the log-likelihood of observed data in each iteration, which however suffers from bad local maxima even in the special case of the standard Gaussian mixture model with common isotropic covariance matrices. On the other hand, recent studies reveal that the unique global solution of a semidefinite programming (SDP) relaxed K-means achieves the information-theoretically sharp threshold for perfectly recovering the cluster labels under the standard Gaussian mixture model. In this paper, we extend the SDP approach to a general setting by integrating cluster labels as model parameters and propose an iterative likelihood adjusted SDP (iLA-SDP) method that directly maximizes the exact observed likelihood in the presence of data heterogeneity. By lifting the cluster assignment to group-specific membership matrices, iLA-SDP avoids centroids estimation -- a key feature that allows exact recovery under well-separateness of centroids without being trapped by their adversarial configurations. Thus iLA-SDP is less sensitive than EM to initialization and more stable on high-dimensional data. Our numeric experiments demonstrate that iLA-SDP can achieve lower mis-clustering errors over several widely used clustering methods including K-means, SDP and EM algorithms.

In location estimation, we are given n samples from a known distribution f shifted by an unknown translation lambda, and want to estimate lambda as precisely as possible. Asymptotically, the maximum likelihood estimate achieves the Cram\'er-Rao bound of error mathcal N(0, 1{nmathcal I}), where mathcal I is the Fisher information of f. However, the n required for convergence depends on f, and may be arbitrarily large. We build on the theory using smoothed estimators to bound the error for finite n in terms of mathcal I_r, the Fisher information of the r-smoothed distribution. As n to infty, r to 0 at an explicit rate and this converges to the Cram\'er-Rao bound. We (1) improve the prior work for 1-dimensional f to converge for constant failure probability in addition to high probability, and (2) extend the theory to high-dimensional distributions. In the process, we prove a new bound on the norm of a high-dimensional random variable whose 1-dimensional projections are subgamma, which may be of independent interest.

The conventional wisdom behind learning deep classification models is to focus on bad-classified examples and ignore well-classified examples that are far from the decision boundary. For instance, when training with cross-entropy loss, examples with higher likelihoods (i.e., well-classified examples) contribute smaller gradients in back-propagation. However, we theoretically show that this common practice hinders representation learning, energy optimization, and margin growth. To counteract this deficiency, we propose to reward well-classified examples with additive bonuses to revive their contribution to the learning process. This counterexample theoretically addresses these three issues. We empirically support this claim by directly verifying the theoretical results or significant performance improvement with our counterexample on diverse tasks, including image classification, graph classification, and machine translation. Furthermore, this paper shows that we can deal with complex scenarios, such as imbalanced classification, OOD detection, and applications under adversarial attacks because our idea can solve these three issues. Code is available at: https://github.com/lancopku/well-classified-examples-are-underestimated.

Pretraining large language models (LLMs) on vast and heterogeneous datasets is crucial for achieving state-of-the-art performance across diverse downstream tasks. However, current training paradigms treat all samples equally, overlooking the importance or relevance of individual samples throughout the training process. Existing reweighting strategies, which primarily focus on group-level data importance, fail to leverage fine-grained instance-level information and do not adapt dynamically to individual sample importance as training progresses. In this paper, we introduce novel algorithms for dynamic, instance-level data reweighting aimed at improving both the efficiency and effectiveness of LLM pretraining. Our methods adjust the weight of each training sample based on its loss value in an online fashion, allowing the model to dynamically focus on more informative or important samples at the current training stage. In particular, our framework allows us to systematically devise reweighting strategies deprioritizing redundant or uninformative data, which we find tend to work best. Furthermore, we develop a new theoretical framework for analyzing the impact of loss-based reweighting on the convergence of gradient-based optimization, providing the first formal characterization of how these strategies affect convergence bounds. We empirically validate our approach across a spectrum of tasks, from pretraining 7B and 1.4B parameter LLMs to smaller-scale language models and linear regression problems, demonstrating that our loss-based reweighting approach can lead to faster convergence and significantly improved performance.

Accurate uncertainty estimates are essential for deploying deep object detectors in safety-critical systems. The development and evaluation of probabilistic object detectors have been hindered by shortcomings in existing performance measures, which tend to involve arbitrary thresholds or limit the detector's choice of distributions. In this work, we propose to view object detection as a set prediction task where detectors predict the distribution over the set of objects. Using the negative log-likelihood for random finite sets, we present a proper scoring rule for evaluating and training probabilistic object detectors. The proposed method can be applied to existing probabilistic detectors, is free from thresholds, and enables fair comparison between architectures. Three different types of detectors are evaluated on the COCO dataset. Our results indicate that the training of existing detectors is optimized toward non-probabilistic metrics. We hope to encourage the development of new object detectors that can accurately estimate their own uncertainty. Code available at https://github.com/georghess/pmb-nll.

The S{\o}rensen--Dice Coefficient has recently seen rising popularity as a loss function (also known as Dice loss) due to its robustness in tasks where the number of negative samples significantly exceeds that of positive samples, such as semantic segmentation, natural language processing, and sound event detection. Conventional training of polyphonic sound event detection systems with binary cross-entropy loss often results in suboptimal detection performance as the training is often overwhelmed by updates from negative samples. In this paper, we investigated the effect of the Dice loss, intra- and inter-modal transfer learning, data augmentation, and recording formats, on the performance of polyphonic sound event detection systems with multichannel inputs. Our analysis showed that polyphonic sound event detection systems trained with Dice loss consistently outperformed those trained with cross-entropy loss across different training settings and recording formats in terms of F1 score and error rate. We achieved further performance gains via the use of transfer learning and an appropriate combination of different data augmentation techniques.

Auto-regressive language models factorize sequence probabilities and are trained by minimizing the negative log-likelihood (NLL) objective. While empirically powerful, a deep theoretical understanding of why this simple objective yields such versatile representations remains elusive. This work introduces a unifying analytical framework using Markov Categories (MCs) to deconstruct the AR generation process and the NLL objective. We model the single-step generation map as a composition of Markov kernels in the category Stoch. This compositional view, when enriched with statistical divergences, allows us to dissect information flow and learned geometry. Our framework makes three main contributions. First, we provide a formal, information-theoretic rationale for the success of modern speculative decoding methods like EAGLE, quantifying the information surplus in hidden states that these methods exploit. Second, we formalize how NLL minimization forces the model to learn not just the next token, but the data's intrinsic conditional stochasticity, a process we analyze using categorical entropy. Third, and most centrally, we prove that NLL training acts as an implicit form of spectral contrastive learning. By analyzing the information geometry of the model's prediction head, we show that NLL implicitly forces the learned representation space to align with the eigenspectrum of a predictive similarity operator, thereby learning a geometrically structured space without explicit contrastive pairs. This compositional and information-geometric perspective reveals the deep structural principles underlying the effectiveness of modern LMs. Project Page: https://github.com/asiresearch/lm-theory

There is a growing gap between the impressive results of deep image generative models and classical algorithms that offer theoretical guarantees. The former suffer from mode collapse or memorization issues, limiting their application to scientific data. The latter require restrictive assumptions such as log-concavity to escape the curse of dimensionality. We partially bridge this gap by introducing conditionally strongly log-concave (CSLC) models, which factorize the data distribution into a product of conditional probability distributions that are strongly log-concave. This factorization is obtained with orthogonal projectors adapted to the data distribution. It leads to efficient parameter estimation and sampling algorithms, with theoretical guarantees, although the data distribution is not globally log-concave. We show that several challenging multiscale processes are conditionally log-concave using wavelet packet orthogonal projectors. Numerical results are shown for physical fields such as the varphi^4 model and weak lensing convergence maps with higher resolution than in previous works.

Due to the rise of privacy concerns, in many practical applications the training data is aggregated before being shared with the learner, in order to protect privacy of users' sensitive responses. In an aggregate learning framework, the dataset is grouped into bags of samples, where each bag is available only with an aggregate response, providing a summary of individuals' responses in that bag. In this paper, we study two natural loss functions for learning from aggregate responses: bag-level loss and the instance-level loss. In the former, the model is learnt by minimizing a loss between aggregate responses and aggregate model predictions, while in the latter the model aims to fit individual predictions to the aggregate responses. In this work, we show that the instance-level loss can be perceived as a regularized form of the bag-level loss. This observation lets us compare the two approaches with respect to bias and variance of the resulting estimators, and introduce a novel interpolating estimator which combines the two approaches. For linear regression tasks, we provide a precise characterization of the risk of the interpolating estimator in an asymptotic regime where the size of the training set grows in proportion to the features dimension. Our analysis allows us to theoretically understand the effect of different factors, such as bag size on the model prediction risk. In addition, we propose a mechanism for differentially private learning from aggregate responses and derive the optimal bag size in terms of prediction risk-privacy trade-off. We also carry out thorough experiments to corroborate our theory and show the efficacy of the interpolating estimator.

We study empirical scaling laws for language model performance on the cross-entropy loss. The loss scales as a power-law with model size, dataset size, and the amount of compute used for training, with some trends spanning more than seven orders of magnitude. Other architectural details such as network width or depth have minimal effects within a wide range. Simple equations govern the dependence of overfitting on model/dataset size and the dependence of training speed on model size. These relationships allow us to determine the optimal allocation of a fixed compute budget. Larger models are significantly more sample-efficient, such that optimally compute-efficient training involves training very large models on a relatively modest amount of data and stopping significantly before convergence.

We study a family of loss functions named label-distributionally robust (LDR) losses for multi-class classification that are formulated from distributionally robust optimization (DRO) perspective, where the uncertainty in the given label information are modeled and captured by taking the worse case of distributional weights. The benefits of this perspective are several fold: (i) it provides a unified framework to explain the classical cross-entropy (CE) loss and SVM loss and their variants, (ii) it includes a special family corresponding to the temperature-scaled CE loss, which is widely adopted but poorly understood; (iii) it allows us to achieve adaptivity to the uncertainty degree of label information at an instance level. Our contributions include: (1) we study both consistency and robustness by establishing top-k (forall kgeq 1) consistency of LDR losses for multi-class classification, and a negative result that a top-1 consistent and symmetric robust loss cannot achieve top-k consistency simultaneously for all kgeq 2; (2) we propose a new adaptive LDR loss that automatically adapts the individualized temperature parameter to the noise degree of class label of each instance; (3) we demonstrate stable and competitive performance for the proposed adaptive LDR loss on 7 benchmark datasets under 6 noisy label and 1 clean settings against 13 loss functions, and on one real-world noisy dataset. The code is open-sourced at https://github.com/Optimization-AI/ICML2023_LDR.

While likelihood-based generative models, particularly diffusion and autoregressive models, have achieved remarkable fidelity in visual generation, the maximum likelihood estimation (MLE) objective inherently suffers from a mode-covering tendency that limits the generation quality under limited model capacity. In this work, we propose Direct Discriminative Optimization (DDO) as a unified framework that bridges likelihood-based generative training and the GAN objective to bypass this fundamental constraint. Our key insight is to parameterize a discriminator implicitly using the likelihood ratio between a learnable target model and a fixed reference model, drawing parallels with the philosophy of Direct Preference Optimization (DPO). Unlike GANs, this parameterization eliminates the need for joint training of generator and discriminator networks, allowing for direct, efficient, and effective finetuning of a well-trained model to its full potential beyond the limits of MLE. DDO can be performed iteratively in a self-play manner for progressive model refinement, with each round requiring less than 1% of pretraining epochs. Our experiments demonstrate the effectiveness of DDO by significantly advancing the previous SOTA diffusion model EDM, reducing FID scores from 1.79/1.58 to new records of 1.30/0.97 on CIFAR-10/ImageNet-64 datasets, and by consistently improving both guidance-free and CFG-enhanced FIDs of visual autoregressive models on ImageNet 256times256.

Large Language Models (LLMs) have shown stellar achievements in solving a broad range of tasks. When generating text, it is common to sample tokens from these models: whether LLMs closely align with the human disagreement distribution has not been well-studied, especially within the scope of Natural Language Inference (NLI). In this paper, we evaluate the performance and alignment of LLM distribution with humans using two different techniques: Monte Carlo Reconstruction (MCR) and Log Probability Reconstruction (LPR). As a result, we show LLMs exhibit limited ability in solving NLI tasks and simultaneously fail to capture human disagreement distribution, raising concerns about their natural language understanding (NLU) ability and their representativeness of human users.

Bayesian Neural Networks with Latent Variables (BNN+LVs) capture predictive uncertainty by explicitly modeling model uncertainty (via priors on network weights) and environmental stochasticity (via a latent input noise variable). In this work, we first show that BNN+LV suffers from a serious form of non-identifiability: explanatory power can be transferred between the model parameters and latent variables while fitting the data equally well. We demonstrate that as a result, in the limit of infinite data, the posterior mode over the network weights and latent variables is asymptotically biased away from the ground-truth. Due to this asymptotic bias, traditional inference methods may in practice yield parameters that generalize poorly and misestimate uncertainty. Next, we develop a novel inference procedure that explicitly mitigates the effects of likelihood non-identifiability during training and yields high-quality predictions as well as uncertainty estimates. We demonstrate that our inference method improves upon benchmark methods across a range of synthetic and real data-sets.

The goal of face recognition (FR) can be viewed as a pair similarity optimization problem, maximizing a similarity set S^p over positive pairs, while minimizing similarity set S^n over negative pairs. Ideally, it is expected that FR models form a well-discriminative feature space (WDFS) that satisfies mathcal{S^p} > mathcal{S^n}. With regard to WDFS, the existing deep feature learning paradigms (i.e., metric and classification losses) can be expressed as a unified perspective on different pair generation (PG) strategies. Unfortunately, in the metric loss (ML), it is infeasible to generate negative pairs taking all classes into account in each iteration because of the limited mini-batch size. In contrast, in classification loss (CL), it is difficult to generate extremely hard negative pairs owing to the convergence of the class weight vectors to their center. This leads to a mismatch between the two similarity distributions of the sampled pairs and all negative pairs. Thus, this paper proposes a unified negative pair generation (UNPG) by combining two PG strategies (i.e., MLPG and CLPG) from a unified perspective to alleviate the mismatch. UNPG introduces useful information about negative pairs using MLPG to overcome the CLPG deficiency. Moreover, it includes filtering the similarities of noisy negative pairs to guarantee reliable convergence and improved performance. Exhaustive experiments show the superiority of UNPG by achieving state-of-the-art performance across recent loss functions on public benchmark datasets. Our code and pretrained models are publicly available.

Diffusion Language Models (DLMs) promise parallel generation and bidirectional context, yet they underperform autoregressive (AR) models in both likelihood modeling and generated text quality. We identify that this performance gap arises when important tokens (e.g., key words or low-frequency words that anchor a sentence) are masked early in the forward process, limiting contextual information for accurate reconstruction. To address this, we introduce the Anchored Diffusion Language Model (ADLM), a novel two-stage framework that first predicts distributions over important tokens via an anchor network, and then predicts the likelihoods of missing tokens conditioned on the anchored predictions. ADLM significantly improves test perplexity on LM1B and OpenWebText, achieving up to 25.4% gains over prior DLMs, and narrows the gap with strong AR baselines. It also achieves state-of-the-art performance in zero-shot generalization across seven benchmarks and surpasses AR models in MAUVE score, which marks the first time a DLM generates better human-like text than an AR model. Theoretically, we derive an Anchored Negative Evidence Lower Bound (ANELBO) objective and show that anchoring improves sample complexity and likelihood modeling. Beyond diffusion, anchoring boosts performance in AR models and enhances reasoning in math and logic tasks, outperforming existing chain-of-thought approaches

Large foundation models are typically trained on data from multiple domains, with the data mixture--the proportion of each domain used--playing a critical role in model performance. The standard approach to selecting this mixture relies on trial and error, which becomes impractical for large-scale pretraining. We propose a systematic method to determine the optimal data mixture for any target domain using scaling laws. Our approach accurately predicts the loss of a model of size N trained with D tokens and a specific domain weight vector h. We validate the universality of these scaling laws by demonstrating their predictive power in three distinct and large-scale settings: large language model (LLM), native multimodal model (NMM), and large vision models (LVM) pretraining. We further show that these scaling laws can extrapolate to new data mixtures and across scales: their parameters can be accurately estimated using a few small-scale training runs, and used to estimate the performance at larger scales and unseen domain weights. The scaling laws allow to derive the optimal domain weights for any target domain under a given training budget (N,D), providing a principled alternative to costly trial-and-error methods.

Large Language Models (LLMs) often suffer from overconfidence during inference, particularly when adapted to downstream domain-specific tasks with limited data. Previous work addresses this issue by employing approximate Bayesian estimation after the LLMs are trained, enabling them to quantify uncertainty. However, such post-training approaches' performance is severely limited by the parameters learned during training. In this paper, we go beyond post-training Bayesianization and propose Bayesian Low-Rank Adaptation by Backpropagation (BLoB), an algorithm that continuously and jointly adjusts both the mean and covariance of LLM parameters throughout the whole fine-tuning process. Our empirical results verify the effectiveness of BLoB in terms of generalization and uncertainty estimation, when evaluated on both in-distribution and out-of-distribution data.

In this work, we study the performance of sub-gradient method (SubGM) on a natural nonconvex and nonsmooth formulation of low-rank matrix recovery with ell_1-loss, where the goal is to recover a low-rank matrix from a limited number of measurements, a subset of which may be grossly corrupted with noise. We study a scenario where the rank of the true solution is unknown and over-estimated instead. The over-estimation of the rank gives rise to an over-parameterized model in which there are more degrees of freedom than needed. Such over-parameterization may lead to overfitting, or adversely affect the performance of the algorithm. We prove that a simple SubGM with small initialization is agnostic to both over-parameterization and noise in the measurements. In particular, we show that small initialization nullifies the effect of over-parameterization on the performance of SubGM, leading to an exponential improvement in its convergence rate. Moreover, we provide the first unifying framework for analyzing the behavior of SubGM under both outlier and Gaussian noise models, showing that SubGM converges to the true solution, even under arbitrarily large and arbitrarily dense noise values, and--perhaps surprisingly--even if the globally optimal solutions do not correspond to the ground truth. At the core of our results is a robust variant of restricted isometry property, called Sign-RIP, which controls the deviation of the sub-differential of the ell_1-loss from that of an ideal, expected loss. As a byproduct of our results, we consider a subclass of robust low-rank matrix recovery with Gaussian measurements, and show that the number of required samples to guarantee the global convergence of SubGM is independent of the over-parameterized rank.

This paper proposes a new type of generative model that is able to quickly learn a latent representation without an encoder. This is achieved using empirical Bayes to calculate the expectation of the posterior, which is implemented by initialising a latent vector with zeros, then using the gradient of the log-likelihood of the data with respect to this zero vector as new latent points. The approach has similar characteristics to autoencoders, but with a simpler architecture, and is demonstrated in a variational autoencoder equivalent that permits sampling. This also allows implicit representation networks to learn a space of implicit functions without requiring a hypernetwork, retaining their representation advantages across datasets. The experiments show that the proposed method converges faster, with significantly lower reconstruction error than autoencoders, while requiring half the parameters.

The use of deep neural networks in real-world applications require well-calibrated networks with confidence scores that accurately reflect the actual probability. However, it has been found that these networks often provide over-confident predictions, which leads to poor calibration. Recent efforts have sought to address this issue by focal loss to reduce over-confidence, but this approach can also lead to under-confident predictions. While different variants of focal loss have been explored, it is difficult to find a balance between over-confidence and under-confidence. In our work, we propose a new loss function by focusing on dual logits. Our method not only considers the ground truth logit, but also take into account the highest logit ranked after the ground truth logit. By maximizing the gap between these two logits, our proposed dual focal loss can achieve a better balance between over-confidence and under-confidence. We provide theoretical evidence to support our approach and demonstrate its effectiveness through evaluations on multiple models and datasets, where it achieves state-of-the-art performance. Code is available at https://github.com/Linwei94/DualFocalLoss

Logs generated by large-scale software systems provide crucial information for engineers to understand the system status and diagnose problems of the systems. Log parsing, which converts raw log messages into structured data, is the first step to enabling automated log analytics. Existing log parsers extract the common part as log templates using statistical features. However, these log parsers often fail to identify the correct templates and parameters because: 1) they often overlook the semantic meaning of log messages, and 2) they require domain-specific knowledge for different log datasets. To address the limitations of existing methods, in this paper, we propose LogPPT to capture the patterns of templates using prompt-based few-shot learning. LogPPT utilises a novel prompt tuning method to recognise keywords and parameters based on a few labelled log data. In addition, an adaptive random sampling algorithm is designed to select a small yet diverse training set. We have conducted extensive experiments on 16 public log datasets. The experimental results show that LogPPT is effective and efficient for log parsing.

Masked image modeling (MIM) has attracted much research attention due to its promising potential for learning scalable visual representations. In typical approaches, models usually focus on predicting specific contents of masked patches, and their performances are highly related to pre-defined mask strategies. Intuitively, this procedure can be considered as training a student (the model) on solving given problems (predict masked patches). However, we argue that the model should not only focus on solving given problems, but also stand in the shoes of a teacher to produce a more challenging problem by itself. To this end, we propose Hard Patches Mining (HPM), a brand-new framework for MIM pre-training. We observe that the reconstruction loss can naturally be the metric of the difficulty of the pre-training task. Therefore, we introduce an auxiliary loss predictor, predicting patch-wise losses first and deciding where to mask next. It adopts a relative relationship learning strategy to prevent overfitting to exact reconstruction loss values. Experiments under various settings demonstrate the effectiveness of HPM in constructing masked images. Furthermore, we empirically find that solely introducing the loss prediction objective leads to powerful representations, verifying the efficacy of the ability to be aware of where is hard to reconstruct.

This paper addresses a regression problem in which output label values are the results of sensing the magnitude of a phenomenon. A low value of such labels can mean either that the actual magnitude of the phenomenon was low or that the sensor made an incomplete observation. This leads to a bias toward lower values in labels and the resultant learning because labels may have lower values due to incomplete observations, even if the actual magnitude of the phenomenon was high. Moreover, because an incomplete observation does not provide any tags indicating incompleteness, we cannot eliminate or impute them. To address this issue, we propose a learning algorithm that explicitly models incomplete observations corrupted with an asymmetric noise that always has a negative value. We show that our algorithm is unbiased as if it were learned from uncorrupted data that does not involve incomplete observations. We demonstrate the advantages of our algorithm through numerical experiments.

Score-based diffusion models are a class of generative models whose dynamics is described by stochastic differential equations that map noise into data. While recent works have started to lay down a theoretical foundation for these models, an analytical understanding of the role of the diffusion time T is still lacking. Current best practice advocates for a large T to ensure that the forward dynamics brings the diffusion sufficiently close to a known and simple noise distribution; however, a smaller value of T should be preferred for a better approximation of the score-matching objective and higher computational efficiency. Starting from a variational interpretation of diffusion models, in this work we quantify this trade-off, and suggest a new method to improve quality and efficiency of both training and sampling, by adopting smaller diffusion times. Indeed, we show how an auxiliary model can be used to bridge the gap between the ideal and the simulated forward dynamics, followed by a standard reverse diffusion process. Empirical results support our analysis; for image data, our method is competitive w.r.t. the state-of-the-art, according to standard sample quality metrics and log-likelihood.

We present TraDE, a self-attention-based architecture for auto-regressive density estimation with continuous and discrete valued data. Our model is trained using a penalized maximum likelihood objective, which ensures that samples from the density estimate resemble the training data distribution. The use of self-attention means that the model need not retain conditional sufficient statistics during the auto-regressive process beyond what is needed for each covariate. On standard tabular and image data benchmarks, TraDE produces significantly better density estimates than existing approaches such as normalizing flow estimators and recurrent auto-regressive models. However log-likelihood on held-out data only partially reflects how useful these estimates are in real-world applications. In order to systematically evaluate density estimators, we present a suite of tasks such as regression using generated samples, out-of-distribution detection, and robustness to noise in the training data and demonstrate that TraDE works well in these scenarios.

Recent studies introduced effective compression techniques for Large Language Models (LLMs) via post-training quantization or low-bit weight representation. Although quantized weights offer storage efficiency and allow for faster inference, existing works have indicated that quantization might compromise performance and exacerbate biases in LLMs. This study investigates the confidence and calibration of quantized models, considering factors such as language model type and scale as contributors to quantization loss. Firstly, we reveal that quantization with GPTQ to 4-bit results in a decrease in confidence regarding true labels, with varying impacts observed among different language models. Secondly, we observe fluctuations in the impact on confidence across different scales. Finally, we propose an explanation for quantization loss based on confidence levels, indicating that quantization disproportionately affects samples where the full model exhibited low confidence levels in the first place.

We establish a new theoretical framework for learning under multi-class, instance-dependent label noise. This framework casts learning with label noise as a form of domain adaptation, in particular, domain adaptation under posterior drift. We introduce the concept of relative signal strength (RSS), a pointwise measure that quantifies the transferability from noisy to clean posterior. Using RSS, we establish nearly matching upper and lower bounds on the excess risk. Our theoretical findings support the simple Noise Ignorant Empirical Risk Minimization (NI-ERM) principle, which minimizes empirical risk while ignoring label noise. Finally, we translate this theoretical insight into practice: by using NI-ERM to fit a linear classifier on top of a self-supervised feature extractor, we achieve state-of-the-art performance on the CIFAR-N data challenge.

Cross-entropy loss and focal loss are the most common choices when training deep neural networks for classification problems. Generally speaking, however, a good loss function can take on much more flexible forms, and should be tailored for different tasks and datasets. Motivated by how functions can be approximated via Taylor expansion, we propose a simple framework, named PolyLoss, to view and design loss functions as a linear combination of polynomial functions. Our PolyLoss allows the importance of different polynomial bases to be easily adjusted depending on the targeting tasks and datasets, while naturally subsuming the aforementioned cross-entropy loss and focal loss as special cases. Extensive experimental results show that the optimal choice within the PolyLoss is indeed dependent on the task and dataset. Simply by introducing one extra hyperparameter and adding one line of code, our Poly-1 formulation outperforms the cross-entropy loss and focal loss on 2D image classification, instance segmentation, object detection, and 3D object detection tasks, sometimes by a large margin.

Expectation maximization (EM) algorithm is to find maximum likelihood solution for models having latent variables. A typical example is Gaussian Mixture Model (GMM) which requires Gaussian assumption, however, natural images are highly non-Gaussian so that GMM cannot be applied to perform clustering task on pixel space. To overcome such limitation, we propose a GAN based EM learning framework that can maximize the likelihood of images and estimate the latent variables with only the constraint of L-Lipschitz continuity. We call this model GAN-EM, which is a framework for image clustering, semi-supervised classification and dimensionality reduction. In M-step, we design a novel loss function for discriminator of GAN to perform maximum likelihood estimation (MLE) on data with soft class label assignments. Specifically, a conditional generator captures data distribution for K classes, and a discriminator tells whether a sample is real or fake for each class. Since our model is unsupervised, the class label of real data is regarded as latent variable, which is estimated by an additional network (E-net) in E-step. The proposed GAN-EM achieves state-of-the-art clustering and semi-supervised classification results on MNIST, SVHN and CelebA, as well as comparable quality of generated images to other recently developed generative models.

Contrastive learning -- a modern approach to extract useful representations from unlabeled data by training models to distinguish similar samples from dissimilar ones -- has driven significant progress in foundation models. In this work, we develop a new theoretical framework for analyzing data augmentation-based contrastive learning, with a focus on SimCLR as a representative example. Our approach is based on the concept of approximate sufficient statistics, which we extend beyond its original definition in oko2025statistical for contrastive language-image pretraining (CLIP) using KL-divergence. We generalize it to equivalent forms and general f-divergences, and show that minimizing SimCLR and other contrastive losses yields encoders that are approximately sufficient. Furthermore, we demonstrate that these near-sufficient encoders can be effectively adapted to downstream regression and classification tasks, with performance depending on their sufficiency and the error induced by data augmentation in contrastive learning. Concrete examples in linear regression and topic classification are provided to illustrate the broad applicability of our results.

Despite being robust to small amounts of label noise, convolutional neural networks trained with stochastic gradient methods have been shown to easily fit random labels. When there are a mixture of correct and mislabelled targets, networks tend to fit the former before the latter. This suggests using a suitable two-component mixture model as an unsupervised generative model of sample loss values during training to allow online estimation of the probability that a sample is mislabelled. Specifically, we propose a beta mixture to estimate this probability and correct the loss by relying on the network prediction (the so-called bootstrapping loss). We further adapt mixup augmentation to drive our approach a step further. Experiments on CIFAR-10/100 and TinyImageNet demonstrate a robustness to label noise that substantially outperforms recent state-of-the-art. Source code is available at https://git.io/fjsvE

In our era of enormous neural networks, empirical progress has been driven by the philosophy that more is better. Recent deep learning practice has found repeatedly that larger model size, more data, and more computation (resulting in lower training loss) improves performance. In this paper, we give theoretical backing to these empirical observations by showing that these three properties hold in random feature (RF) regression, a class of models equivalent to shallow networks with only the last layer trained. Concretely, we first show that the test risk of RF regression decreases monotonically with both the number of features and the number of samples, provided the ridge penalty is tuned optimally. In particular, this implies that infinite width RF architectures are preferable to those of any finite width. We then proceed to demonstrate that, for a large class of tasks characterized by powerlaw eigenstructure, training to near-zero training loss is obligatory: near-optimal performance can only be achieved when the training error is much smaller than the test error. Grounding our theory in real-world data, we find empirically that standard computer vision tasks with convolutional neural tangent kernels clearly fall into this class. Taken together, our results tell a simple, testable story of the benefits of overparameterization, overfitting, and more data in random feature models.

Denoising Score Matching estimates the score of a noised version of a target distribution by minimizing a regression loss and is widely used to train the popular class of Denoising Diffusion Models. A well known limitation of Denoising Score Matching, however, is that it yields poor estimates of the score at low noise levels. This issue is particularly unfavourable for problems in the physical sciences and for Monte Carlo sampling tasks for which the score of the clean original target is known. Intuitively, estimating the score of a slightly noised version of the target should be a simple task in such cases. In this paper, we address this shortcoming and show that it is indeed possible to leverage knowledge of the target score. We present a Target Score Identity and corresponding Target Score Matching regression loss which allows us to obtain score estimates admitting favourable properties at low noise levels.

Many evaluation metrics can be used to assess the performance of models in binary classification tasks. However, most of them are derived from a confusion matrix in a non-differentiable form, making it very difficult to generate a differentiable loss function that could directly optimize them. The lack of solutions to bridge this challenge not only hinders our ability to solve difficult tasks, such as imbalanced learning, but also requires the deployment of computationally expensive hyperparameter search processes in model selection. In this paper, we propose a general-purpose approach that transforms any confusion matrix-based metric into a loss function, AnyLoss, that is available in optimization processes. To this end, we use an approximation function to make a confusion matrix represented in a differentiable form, and this approach enables any confusion matrix-based metric to be directly used as a loss function. The mechanism of the approximation function is provided to ensure its operability and the differentiability of our loss functions is proved by suggesting their derivatives. We conduct extensive experiments under diverse neural networks with many datasets, and we demonstrate their general availability to target any confusion matrix-based metrics. Our method, especially, shows outstanding achievements in dealing with imbalanced datasets, and its competitive learning speed, compared to multiple baseline models, underscores its efficiency.

Label smoothing (LS) is a popular regularisation method for training deep neural network classifiers due to its effectiveness in improving test accuracy and its simplicity in implementation. "Hard" one-hot labels are "smoothed" by uniformly distributing probability mass to other classes, reducing overfitting. In this work, we reveal that LS negatively affects selective classification (SC) - where the aim is to reject misclassifications using a model's predictive uncertainty. We first demonstrate empirically across a range of tasks and architectures that LS leads to a consistent degradation in SC. We then explain this by analysing logit-level gradients, showing that LS exacerbates overconfidence and underconfidence by regularising the max logit more when the probability of error is low, and less when the probability of error is high. This elucidates previously reported experimental results where strong classifiers underperform in SC. We then demonstrate the empirical effectiveness of logit normalisation for recovering lost SC performance caused by LS. Furthermore, based on our gradient analysis, we explain why such normalisation is effective. We will release our code shortly.

A primary cost driver for training large models is wall-clock training time. We show that popular time estimates based on FLOPs are poor estimates, and construct a more accurate proxy based on memory copies. We show that with some simple accounting, we can estimate the training speed of a transformer model from its hyperparameters. Combined with a scaling law curve like Chinchilla, this lets us estimate the final loss of the model. We fit our estimate to real data with a linear regression, and apply the result to rewrite Chinchilla in terms of a model's estimated training time as opposed to the amount of training data. This gives an expression for the loss in terms of the model's hyperparameters alone. We show that this expression is accurate across a wide range of model hyperparameter values, enabling us to analytically make architectural decisions and train models more efficiently.

Dynamic model pruning is a recent direction that allows for the inference of a different sub-network for each input sample during deployment. However, current dynamic methods rely on learning a continuous channel gating through regularization by inducing sparsity loss. This formulation introduces complexity in balancing different losses (e.g task loss, regularization loss). In addition, regularization based methods lack transparent tradeoff hyperparameter selection to realize a computational budget. Our contribution is two-fold: 1) decoupled task and pruning losses. 2) Simple hyperparameter selection that enables FLOPs reduction estimation before training. Inspired by the Hebbian theory in Neuroscience: "neurons that fire together wire together", we propose to predict a mask to process k filters in a layer based on the activation of its previous layer. We pose the problem as a self-supervised binary classification problem. Each mask predictor module is trained to predict if the log-likelihood for each filter in the current layer belongs to the top-k activated filters. The value k is dynamically estimated for each input based on a novel criterion using the mass of heatmaps. We show experiments on several neural architectures, such as VGG, ResNet and MobileNet on CIFAR and ImageNet datasets. On CIFAR, we reach similar accuracy to SOTA methods with 15% and 24% higher FLOPs reduction. Similarly in ImageNet, we achieve lower drop in accuracy with up to 13% improvement in FLOPs reduction.

Despite rapid advancements in the research and deployment of large language models (LLMs), the statistical distribution of model parameters, as well as their influence on initialization, training dynamics, and downstream efficiency, has received surprisingly little attention. A recent work introduced BackSlash, a training-time compression algorithm. It first demonstrated that pre-trained LLM parameters follow generalized Gaussian distributions (GGDs) better. By optimizing GG priors during training, BackSlash can reduce parameters by up to 90\% with minimal performance loss. Building on this foundational insight, we propose a unified, end-to-end framework for LLM optimization based on the GG model. Our contributions are threefold: (1) GG-based initialization scheme that aligns with the statistical structure of trained models, resulting in faster convergence and improved accuracy; (2) DeepShape, a post-training regularization method that reshapes weight distributions to match a GG profile, improving compressibility with minimized degradation in performance; and (3) RF8, a compact and hardware-efficient 8-bit floating-point format designed for GG-distributed-initialized BackSlash training, enabling low-cost inference without compromising accuracy. Experiments across diverse model architectures show that our framework consistently yields smaller and faster models that match or outperform standard training baselines. By grounding LLM development in principled statistical modeling, this work forges a new path toward efficient, scalable, and hardware-aware AI systems. The code is available on our project page: https://huggingface.co/spaces/shifeng3711/gg_prior.

We consider the solvable neural scaling model with three parameters: data complexity, target complexity, and model-parameter-count. We use this neural scaling model to derive new predictions about the compute-limited, infinite-data scaling law regime. To train the neural scaling model, we run one-pass stochastic gradient descent on a mean-squared loss. We derive a representation of the loss curves which holds over all iteration counts and improves in accuracy as the model parameter count grows. We then analyze the compute-optimal model-parameter-count, and identify 4 phases (+3 subphases) in the data-complexity/target-complexity phase-plane. The phase boundaries are determined by the relative importance of model capacity, optimizer noise, and embedding of the features. We furthermore derive, with mathematical proof and extensive numerical evidence, the scaling-law exponents in all of these phases, in particular computing the optimal model-parameter-count as a function of floating point operation budget.

This work examines the challenges of training neural networks using vector quantization using straight-through estimation. We find that a primary cause of training instability is the discrepancy between the model embedding and the code-vector distribution. We identify the factors that contribute to this issue, including the codebook gradient sparsity and the asymmetric nature of the commitment loss, which leads to misaligned code-vector assignments. We propose to address this issue via affine re-parameterization of the code vectors. Additionally, we introduce an alternating optimization to reduce the gradient error introduced by the straight-through estimation. Moreover, we propose an improvement to the commitment loss to ensure better alignment between the codebook representation and the model embedding. These optimization methods improve the mathematical approximation of the straight-through estimation and, ultimately, the model performance. We demonstrate the effectiveness of our methods on several common model architectures, such as AlexNet, ResNet, and ViT, across various tasks, including image classification and generative modeling.

Diffusion models have demonstrated compelling generation quality by optimizing the variational lower bound through a simple denoising score matching loss. In this paper, we provide theoretical evidence that the prevailing practice of using a constant loss weight strategy in diffusion models leads to biased estimation during the training phase. Simply optimizing the denoising network to predict Gaussian noise with constant weighting may hinder precise estimations of original images. To address the issue, we propose an elegant and effective weighting strategy grounded in the theoretically unbiased principle. Moreover, we conduct a comprehensive and systematic exploration to dissect the inherent bias problem deriving from constant weighting loss from the perspectives of its existence, impact and reasons. These analyses are expected to advance our understanding and demystify the inner workings of diffusion models. Through empirical evaluation, we demonstrate that our proposed debiased estimation method significantly enhances sample quality without the reliance on complex techniques, and exhibits improved efficiency compared to the baseline method both in training and sampling processes.

Adversarial detection aims to determine whether a given sample is an adversarial one based on the discrepancy between natural and adversarial distributions. Unfortunately, estimating or comparing two data distributions is extremely difficult, especially in high-dimension spaces. Recently, the gradient of log probability density (a.k.a., score) w.r.t. the sample is used as an alternative statistic to compute. However, we find that the score is sensitive in identifying adversarial samples due to insufficient information with one sample only. In this paper, we propose a new statistic called expected perturbation score (EPS), which is essentially the expected score of a sample after various perturbations. Specifically, to obtain adequate information regarding one sample, we perturb it by adding various noises to capture its multi-view observations. We theoretically prove that EPS is a proper statistic to compute the discrepancy between two samples under mild conditions. In practice, we can use a pre-trained diffusion model to estimate EPS for each sample. Last, we propose an EPS-based adversarial detection (EPS-AD) method, in which we develop EPS-based maximum mean discrepancy (MMD) as a metric to measure the discrepancy between the test sample and natural samples. We also prove that the EPS-based MMD between natural and adversarial samples is larger than that among natural samples. Extensive experiments show the superior adversarial detection performance of our EPS-AD.

Loss explosions in training deep neural networks can nullify multi-million dollar training runs. Conventional monitoring metrics like weight and gradient norms are often lagging and ambiguous predictors, as their values vary dramatically across different models and even between layers of the same model, making it difficult to establish a unified standard for detecting impending failure. We introduce Spectral Alignment (SA), a novel, theoretically-grounded metric that monitors the distributional alignment between layer inputs and the principal singular vectors of weight matrices. We show that a collapse in the sign diversity of this alignment is a powerful early predictor of representational collapse and training divergence. Empirical results on language models demonstrate that monitoring the SA distribution provides a significantly earlier and clearer warning of loss explosions than traditional scalar metrics. SA's low computational overhead makes it a practical tool for safeguarding model training.

The Fisher information is a fundamental concept for characterizing the sensitivity of parameters in neural networks. However, leveraging the full observed Fisher information is too expensive for large models, so most methods rely on simple diagonal approximations. While efficient, this approach ignores parameter correlations, often resulting in reduced performance on downstream tasks. In this work, we mitigate these limitations and propose Generalized Fisher-Weighted SVD (GFWSVD), a post-training LLM compression technique that accounts for both diagonal and off-diagonal elements of the Fisher information matrix, providing a more accurate reflection of parameter importance. To make the method tractable, we introduce a scalable adaptation of the Kronecker-factored approximation algorithm for the observed Fisher information. We demonstrate the effectiveness of our method on LLM compression, showing improvements over existing compression baselines. For example, at a 20 compression rate on the MMLU benchmark, our method outperforms FWSVD, which is based on a diagonal approximation of the Fisher information, by 5 percent, SVD-LLM by 3 percent, and ASVD by 6 percent compression rate.

In this paper, we introduce **harmonic loss** as an alternative to the standard cross-entropy loss for training neural networks and large language models (LLMs). Harmonic loss enables improved interpretability and faster convergence, owing to its scale invariance and finite convergence point by design, which can be interpreted as a class center. We first validate the performance of harmonic models across algorithmic, vision, and language datasets. Through extensive experiments, we demonstrate that models trained with harmonic loss outperform standard models by: (a) enhancing interpretability, (b) requiring less data for generalization, and (c) reducing grokking. Moreover, we compare a GPT-2 model trained with harmonic loss to the standard GPT-2, illustrating that the harmonic model develops more interpretable representations. Looking forward, we believe harmonic loss has the potential to become a valuable tool in domains with limited data availability or in high-stakes applications where interpretability and reliability are paramount, paving the way for more robust and efficient neural network models.

Unsupervised learning of probabilistic models is a central yet challenging problem in machine learning. Specifically, designing models with tractable learning, sampling, inference and evaluation is crucial in solving this task. We extend the space of such models using real-valued non-volume preserving (real NVP) transformations, a set of powerful invertible and learnable transformations, resulting in an unsupervised learning algorithm with exact log-likelihood computation, exact sampling, exact inference of latent variables, and an interpretable latent space. We demonstrate its ability to model natural images on four datasets through sampling, log-likelihood evaluation and latent variable manipulations.

Diffusion models have emerged as a pivotal advancement in generative models, setting new standards to the quality of the generated instances. In the current paper we aim to underscore a discrepancy between conventional training methods and the desired conditional sampling behavior of these models. While the prevalent classifier-free guidance technique works well, it's not without flaws. At higher values for the guidance scale parameter w, we often get out of distribution samples and mode collapse, whereas at lower values for w we may not get the desired specificity. To address these challenges, we introduce an updated loss function that better aligns training objectives with sampling behaviors. Experimental validation with FID scores on CIFAR-10 elucidates our method's ability to produce higher quality samples with fewer sampling timesteps, and be more robust to the choice of guidance scale w. We also experiment with fine-tuning Stable Diffusion on the proposed loss, to provide early evidence that large diffusion models may also benefit from this refined loss function.

The variational autoencoder (VAE; Kingma, Welling (2014)) is a recently proposed generative model pairing a top-down generative network with a bottom-up recognition network which approximates posterior inference. It typically makes strong assumptions about posterior inference, for instance that the posterior distribution is approximately factorial, and that its parameters can be approximated with nonlinear regression from the observations. As we show empirically, the VAE objective can lead to overly simplified representations which fail to use the network's entire modeling capacity. We present the importance weighted autoencoder (IWAE), a generative model with the same architecture as the VAE, but which uses a strictly tighter log-likelihood lower bound derived from importance weighting. In the IWAE, the recognition network uses multiple samples to approximate the posterior, giving it increased flexibility to model complex posteriors which do not fit the VAE modeling assumptions. We show empirically that IWAEs learn richer latent space representations than VAEs, leading to improved test log-likelihood on density estimation benchmarks.

Machine learning models are routinely used to support decisions that affect individuals -- be it to screen a patient for a serious illness or to gauge their response to treatment. In these tasks, we are limited to learning models from datasets with noisy labels. In this paper, we study the instance-level impact of learning under label noise. We introduce a notion of regret for this regime, which measures the number of unforeseen mistakes due to noisy labels. We show that standard approaches to learning under label noise can return models that perform well at a population-level while subjecting individuals to a lottery of mistakes. We present a versatile approach to estimate the likelihood of mistakes at the individual-level from a noisy dataset by training models over plausible realizations of datasets without label noise. This is supported by a comprehensive empirical study of label noise in clinical prediction tasks. Our results reveal how failure to anticipate mistakes can compromise model reliability and adoption -- we demonstrate how we can address these challenges by anticipating and avoiding regretful decisions.

Diffusion models have achieved remarkable success in imaging inverse problems owing to their powerful generative capabilities. However, existing approaches typically rely on models trained for specific degradation types, limiting their generalizability to various degradation scenarios. To address this limitation, we propose a zero-shot framework capable of handling various imaging inverse problems without model retraining. We introduce a likelihood-guided noise refinement mechanism that derives a closed-form approximation of the likelihood score, simplifying score estimation and avoiding expensive gradient computations. This estimated score is subsequently utilized to refine the model-predicted noise, thereby better aligning the restoration process with the generative framework of diffusion models. In addition, we integrate the Denoising Diffusion Implicit Models (DDIM) sampling strategy to further improve inference efficiency. The proposed mechanism can be applied to both optimization-based and sampling-based schemes, providing an effective and flexible zero-shot solution for imaging inverse problems. Extensive experiments demonstrate that our method achieves superior performance across multiple inverse problems, particularly in compressive sensing, delivering high-quality reconstructions even at an extremely low sampling rate (5%).

Diffusion large language models (dLLMs) are emerging as an efficient alternative to autoregressive models due to their ability to decode multiple tokens in parallel. However, aligning dLLMs with human preferences or task-specific rewards via reinforcement learning (RL) is challenging because their intractable log-likelihood precludes the direct application of standard policy gradient methods. While prior work uses surrogates like the evidence lower bound (ELBO), these one-sided approximations can introduce significant policy gradient bias. To address this, we propose the Sandwiched Policy Gradient (SPG) that leverages both an upper and a lower bound of the true log-likelihood. Experiments show that SPG significantly outperforms baselines based on ELBO or one-step estimation. Specifically, SPG improves the accuracy over state-of-the-art RL methods for dLLMs by 3.6% in GSM8K, 2.6% in MATH500, 18.4% in Countdown and 27.0% in Sudoku.

Consistency models are a new family of generative models capable of producing high-quality samples in either a single step or multiple steps. Recently, consistency models have demonstrated impressive performance, achieving results on par with diffusion models in the pixel space. However, the success of scaling consistency training to large-scale datasets, particularly for text-to-image and video generation tasks, is determined by performance in the latent space. In this work, we analyze the statistical differences between pixel and latent spaces, discovering that latent data often contains highly impulsive outliers, which significantly degrade the performance of iCT in the latent space. To address this, we replace Pseudo-Huber losses with Cauchy losses, effectively mitigating the impact of outliers. Additionally, we introduce a diffusion loss at early timesteps and employ optimal transport (OT) coupling to further enhance performance. Lastly, we introduce the adaptive scaling-c scheduler to manage the robust training process and adopt Non-scaling LayerNorm in the architecture to better capture the statistics of the features and reduce outlier impact. With these strategies, we successfully train latent consistency models capable of high-quality sampling with one or two steps, significantly narrowing the performance gap between latent consistency and diffusion models. The implementation is released here: https://github.com/quandao10/sLCT/

We study the class of location-scale or heteroscedastic noise models (LSNMs), in which the effect Y can be written as a function of the cause X and a noise source N independent of X, which may be scaled by a positive function g over the cause, i.e., Y = f(X) + g(X)N. Despite the generality of the model class, we show the causal direction is identifiable up to some pathological cases. To empirically validate these theoretical findings, we propose two estimators for LSNMs: an estimator based on (non-linear) feature maps, and one based on neural networks. Both model the conditional distribution of Y given X as a Gaussian parameterized by its natural parameters. When the feature maps are correctly specified, we prove that our estimator is jointly concave, and a consistent estimator for the cause-effect identification task. Although the the neural network does not inherit those guarantees, it can fit functions of arbitrary complexity, and reaches state-of-the-art performance across benchmarks.

We consider a number of graph kernels and proximity measures including commute time kernel, regularized Laplacian kernel, heat kernel, exponential diffusion kernel (also called "communicability"), etc., and the corresponding distances as applied to clustering nodes in random graphs and several well-known datasets. The model of generating random graphs involves edge probabilities for the pairs of nodes that belong to the same class or different predefined classes of nodes. It turns out that in most cases, logarithmic measures (i.e., measures resulting after taking logarithm of the proximities) perform better while distinguishing underlying classes than the "plain" measures. A comparison in terms of reject curves of inter-class and intra-class distances confirms this conclusion. A similar conclusion can be made for several well-known datasets. A possible origin of this effect is that most kernels have a multiplicative nature, while the nature of distances used in cluster algorithms is an additive one (cf. the triangle inequality). The logarithmic transformation is a tool to transform the first nature to the second one. Moreover, some distances corresponding to the logarithmic measures possess a meaningful cutpoint additivity property. In our experiments, the leader is usually the logarithmic Communicability measure. However, we indicate some more complicated cases in which other measures, typically, Communicability and plain Walk, can be the winners.