Daily Papers

Reinforcement Learning (RL) for Large Language Models (LLMs) often suffers from training collapse in long-horizon tasks due to exploding gradient variance. To mitigate this, a baseline is commonly introduced for advantage computation; however, traditional value models remain difficult to optimize, and standard group-based baselines overlook sequence heterogeneity. Although classic optimal baseline theory can achieve global variance reduction, it neglects token heterogeneity and requires prohibitive gradient-based computation. In this work, we derive the Optimal Token Baseline (OTB) from first principles, proving that gradient updates should be weighted inversely to their cumulative gradient norm. To ensure efficiency, we propose the Logit-Gradient Proxy that approximates the gradient norm using only forward-pass probabilities. Our method achieves training stability and matches the performance of large group sizes (N=32) with only N=4, reducing token consumption by over 65% across single-turn and tool-integrated reasoning tasks.

We present an algorithm for minimizing an objective with hard-to-compute gradients by using a related, easier-to-access function as a proxy. Our algorithm is based on approximate proximal point iterations on the proxy combined with relatively few stochastic gradients from the objective. When the difference between the objective and the proxy is delta-smooth, our algorithm guarantees convergence at a rate matching stochastic gradient descent on a delta-smooth objective, which can lead to substantially better sample efficiency. Our algorithm has many potential applications in machine learning, and provides a principled means of leveraging synthetic data, physics simulators, mixed public and private data, and more.

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.

Gradient inversion attacks can leak data privacy when clients share weight updates with the server in federated learning (FL). Existing studies mainly use L2 or cosine distance as the loss function for gradient matching in the attack. Our empirical investigation shows that the vulnerability ranking varies with the loss function used. Gradient norm, which is commonly used as a vulnerability proxy for gradient inversion attack, cannot explain this as it remains constant regardless of the loss function for gradient matching. In this paper, we propose a loss-aware vulnerability proxy (LAVP) for the first time. LAVP refers to either the maximum or minimum eigenvalue of the Hessian with respect to gradient matching loss at ground truth. This suggestion is based on our theoretical findings regarding the local optimization of the gradient inversion in proximity to the ground truth, which corresponds to the worst case attack scenario. We demonstrate the effectiveness of LAVP on various architectures and datasets, showing its consistent superiority over the gradient norm in capturing sample vulnerabilities. The performance of each proxy is measured in terms of Spearman's rank correlation with respect to several similarity scores. This work will contribute to enhancing FL security against any potential loss functions beyond L2 or cosine distance in the future.

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.

Reinforcement Learning with Verifiable Rewards (RLVR) has propelled Large Language Models in complex reasoning, yet its scalability is often hindered by a training bottleneck where performance plateaus as policy entropy collapses, signaling a loss of exploration. Previous methods typically address this by maintaining high policy entropy, yet the precise mechanisms that govern meaningful exploration have remained underexplored. Our analysis suggests that an unselective focus on entropy risks amplifying irrelevant tokens and destabilizing training. This paper investigates the exploration dynamics within RLVR and identifies a key issue: the gradual elimination of valuable low-probability exploratory tokens, which we term \textit{reasoning sparks}. We find that while abundant in pre-trained models, these sparks are systematically extinguished during RLVR due to over-penalization, leading to a degeneracy in exploration. To address this, we introduce Low-probability Regularization (Lp-Reg). Its core mechanism regularizes the policy towards a heuristic proxy distribution. This proxy is constructed by filtering out presumed noise tokens and re-normalizing the distribution over the remaining candidates. The result is a less-noisy proxy where the probability of reasoning sparks is amplified, which then serves as a soft regularization target to shield these valuable tokens from elimination via KL divergence. Experiments show that Lp-Reg enables stable on-policy training for around 1,000 steps, a regime where baseline entropy-control methods collapse. This sustained exploration leads to state-of-the-art performance, achieving a 60.17% average accuracy on five math benchmarks, an improvement of 2.66% over prior methods. Code is available at https://github.com/CarlanLark/Lp-Reg.

Distributed optimization problems usually face inexact communication issues induced by communication quantization, differential privacy protection, or channels noise. Most existing algorithms need two-timescale setting of the stepsize of gradient descent and the parameter of noise suppression to ensure the convergence to the optimal solution. In this paper, we propose two single-timescale algorithms, VRA-DGT and VRA--DSGT, for distributed deterministic and stochastic optimization problems with inexact communication respectively. VRA-DGT integrates the Variance-Reduced Aggregation (VRA) mechanism with the distributed gradient tracking framework, which achieves a convergence rate of Oleft(k^{-1}right) in the mean-square sense when the objective function is strongly convex and smooth. For distributed stochastic optimization problem,VRA-DSGT, where a hybrid variance reduction technique has been introduced in VRA-DGT, VRA-DGT,, maintains the convergence rate of Oleft(k^{-1}right) for strongly convex and smooth objective function. Simulated experiments on logistic regression problem with real-world data verify the effectiveness of the proposed algorithms.

Leveraging the models' outputs, specifically the logits, is a common approach to estimating the test accuracy of a pre-trained neural network on out-of-distribution (OOD) samples without requiring access to the corresponding ground truth labels. Despite their ease of implementation and computational efficiency, current logit-based methods are vulnerable to overconfidence issues, leading to prediction bias, especially under the natural shift. In this work, we first study the relationship between logits and generalization performance from the view of low-density separation assumption. Our findings motivate our proposed method MaNo which (1) applies a data-dependent normalization on the logits to reduce prediction bias, and (2) takes the L_p norm of the matrix of normalized logits as the estimation score. Our theoretical analysis highlights the connection between the provided score and the model's uncertainty. We conduct an extensive empirical study on common unsupervised accuracy estimation benchmarks and demonstrate that MaNo achieves state-of-the-art performance across various architectures in the presence of synthetic, natural, or subpopulation shifts.

Over-parameterized deep networks trained using gradient-based optimizers are a popular choice for solving classification and ranking problems. Without appropriately tuned ell_2 regularization or weight decay, such networks have the tendency to make output scores (logits) and network weights large, causing training loss to become too small and the network to lose its adaptivity (ability to move around) in the parameter space. Although regularization is typically understood from an overfitting perspective, we highlight its role in making the network more adaptive and enabling it to escape more easily from weights that generalize poorly. To provide such a capability, we propose a method called Logit Attenuating Weight Normalization (LAWN), that can be stacked onto any gradient-based optimizer. LAWN controls the logits by constraining the weight norms of layers in the final homogeneous sub-network. Empirically, we show that the resulting LAWN variant of the optimizer makes a deep network more adaptive to finding minimas with superior generalization performance on large-scale image classification and recommender systems. While LAWN is particularly impressive in improving Adam, it greatly improves all optimizers when used with large batch sizes

Optimization analyses for cross-entropy training rely on local Taylor models of the loss to predict whether a proposed step will decrease the objective. These surrogates are reliable only inside the Taylor convergence radius of the true loss along the update direction. That radius is set not by real-line curvature alone but by the nearest complex singularity. For cross-entropy, the softmax partition function F=sum_j exp(z_j) has complex zeros -- ``ghosts of softmax'' -- that induce logarithmic singularities in the loss and cap this radius. To make this geometry usable, we derive closed-form expressions under logit linearization along the proposed update direction. In the binary case, the exact radius is ρ^*=δ^2+ π^2/Δ_a. In the multiclass case, we obtain the lower bound ρ_a=π/Δ_a, where Δ_a=max_k a_k-min_k a_k is the spread of directional logit derivatives a_k=nabla z_kcdot v. This bound costs one Jacobian-vector product and reveals what makes a step fragile: samples that are both near a decision flip and highly sensitive to the proposed direction tighten the radius. The normalized step size r=τ/ρ_a separates safe from dangerous updates. Across six tested architectures and multiple step directions, no model fails for r<1, yet collapse appears once rge 1. Temperature scaling confirms the mechanism: normalizing by ρ_a shrinks the onset-threshold spread from standard deviation 0.992 to 0.164. A controller that enforces τleρ_a survives learning-rate spikes up to 10{,} 000times in our tests, where gradient clipping still collapses. Together, these results identify a geometric constraint on cross-entropy optimization that operates through Taylor convergence rather than Hessian curvature.

Knowledge distillation involves transferring soft labels from a teacher to a student using a shared temperature-based softmax function. However, the assumption of a shared temperature between teacher and student implies a mandatory exact match between their logits in terms of logit range and variance. This side-effect limits the performance of student, considering the capacity discrepancy between them and the finding that the innate logit relations of teacher are sufficient for student to learn. To address this issue, we propose setting the temperature as the weighted standard deviation of logit and performing a plug-and-play Z-score pre-process of logit standardization before applying softmax and Kullback-Leibler divergence. Our pre-process enables student to focus on essential logit relations from teacher rather than requiring a magnitude match, and can improve the performance of existing logit-based distillation methods. We also show a typical case where the conventional setting of sharing temperature between teacher and student cannot reliably yield the authentic distillation evaluation; nonetheless, this challenge is successfully alleviated by our Z-score. We extensively evaluate our method for various student and teacher models on CIFAR-100 and ImageNet, showing its significant superiority. The vanilla knowledge distillation powered by our pre-process can achieve favorable performance against state-of-the-art methods, and other distillation variants can obtain considerable gain with the assistance of our pre-process.

Because it is difficult to precisely specify complex objectives, reinforcement learning policies are often optimized using proxy reward functions that only approximate the true goal. However, optimizing proxy rewards frequently leads to reward hacking: the optimized reward function ceases to be a good proxy and the resulting policy performs poorly with respect to the unspecified true reward. Principled solutions to reward hacking have been impeded by the lack of a good definition for the problem. To address this gap, we introduce a definition of reward hacking based on the correlation between proxy and true rewards for states and actions seen by a "base policy" that breaks down under optimization. We show that this definition captures reward hacking behavior across several realistic settings, including in reinforcement learning from human feedback (RLHF). Using our formulation, we show theoretically that regularization to the base policy can effectively prevent reward hacking. While the current practice in RLHF applies a KL penalty between action distributions for this purpose, our theory suggests regularizing the chi^2 divergence between the policies' occupancy measures can be more effective. We intuitively show the benefits of this type of regularization and demonstrate that it better mitigates reward hacking in practice across four realistic settings, including RLHF. Our code is available at https://github.com/cassidylaidlaw/orpo.

This paper extends the classic theory of convex optimization to the minimization of functions that are equal to the negated logarithm of what we term as a sum-log-concave function, i.e., a sum of log-concave functions. In particular, we show that such functions are in general not convex but still satisfy generalized convexity inequalities. These inequalities unveil the key importance of a certain vector that we call the cross-gradient and that is, in general, distinct from the usual gradient. Thus, we propose the Cross Gradient Descent (XGD) algorithm moving in the opposite direction of the cross-gradient and derive a convergence analysis. As an application of our sum-log-concave framework, we introduce the so-called checkered regression method relying on a sum-log-concave function. This classifier extends (multiclass) logistic regression to non-linearly separable problems since it is capable of tessellating the feature space by using any given number of hyperplanes, creating a checkerboard-like pattern of decision regions.

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.

Knowledge distillation is a model compression technique in which a compact "student" network is trained to replicate the predictive behavior of a larger "teacher" network. In logit-based knowledge distillation, it has become the de facto approach to augment cross-entropy with a distillation term. Typically, this term is either a KL divergence that matches marginal probabilities or a correlation-based loss that captures intra- and inter-class relationships. In every case, it acts as an additional term to cross-entropy. This term has its own weight, which must be carefully tuned. In this paper, we adopt a choice-theoretic perspective and recast knowledge distillation under the Plackett-Luce model by interpreting teacher logits as "worth" scores. We introduce "Plackett-Luce Distillation (PLD)", a weighted list-wise ranking loss. In PLD, the teacher model transfers knowledge of its full ranking of classes, weighting each ranked choice by its own confidence. PLD directly optimizes a single "teacher-optimal" ranking. The true label is placed first, followed by the remaining classes in descending teacher confidence. This process yields a convex and translation-invariant surrogate that subsumes weighted cross-entropy. Empirically, across CIFAR-100, ImageNet-1K, and MS-COCO, PLD achieves consistent gains across diverse architectures and distillation objectives, including divergence-based, correlation-based, and feature-based methods, in both homogeneous and heterogeneous teacher-student pairs.

Optimization and generalization are two essential aspects of statistical machine learning. In this paper, we propose a framework to connect optimization with generalization by analyzing the generalization error based on the optimization trajectory under the gradient flow algorithm. The key ingredient of this framework is the Uniform-LGI, a property that is generally satisfied when training machine learning models. Leveraging the Uniform-LGI, we first derive convergence rates for gradient flow algorithm, then we give generalization bounds for a large class of machine learning models. We further apply our framework to three distinct machine learning models: linear regression, kernel regression, and two-layer neural networks. Through our approach, we obtain generalization estimates that match or extend previous results.

We consider minimizing functions for which it is expensive to compute the (possibly stochastic) gradient. Such functions are prevalent in reinforcement learning, imitation learning and adversarial training. Our target optimization framework uses the (expensive) gradient computation to construct surrogate functions in a target space (e.g. the logits output by a linear model for classification) that can be minimized efficiently. This allows for multiple parameter updates to the model, amortizing the cost of gradient computation. In the full-batch setting, we prove that our surrogate is a global upper-bound on the loss, and can be (locally) minimized using a black-box optimization algorithm. We prove that the resulting majorization-minimization algorithm ensures convergence to a stationary point of the loss. Next, we instantiate our framework in the stochastic setting and propose the SSO algorithm, which can be viewed as projected stochastic gradient descent in the target space. This connection enables us to prove theoretical guarantees for SSO when minimizing convex functions. Our framework allows the use of standard stochastic optimization algorithms to construct surrogates which can be minimized by any deterministic optimization method. To evaluate our framework, we consider a suite of supervised learning and imitation learning problems. Our experiments indicate the benefits of target optimization and the effectiveness of SSO.

Recent advances in reinforcement learning (RL) have substantially improved the training of large-scale language models, leading to significant gains in generation quality and reasoning ability. However, most existing research focuses on dense models, while RL training for Mixture-of-Experts (MoE) architectures remains underexplored. To address the instability commonly observed in MoE training, we propose a novel router-aware approach to optimize importance sampling (IS) weights in off-policy RL. Specifically, we design a rescaling strategy guided by router logits, which effectively reduces gradient variance and mitigates training divergence. Experimental results demonstrate that our method significantly improves both the convergence stability and the final performance of MoE models, highlighting the potential of RL algorithmic innovations tailored to MoE architectures and providing a promising direction for efficient training of large-scale expert models.

Gradient regularization (GR) is a method that penalizes the gradient norm of the training loss during training. While some studies have reported that GR can improve generalization performance, little attention has been paid to it from the algorithmic perspective, that is, the algorithms of GR that efficiently improve the performance. In this study, we first reveal that a specific finite-difference computation, composed of both gradient ascent and descent steps, reduces the computational cost of GR. Next, we show that the finite-difference computation also works better in the sense of generalization performance. We theoretically analyze a solvable model, a diagonal linear network, and clarify that GR has a desirable implicit bias to so-called rich regime and finite-difference computation strengthens this bias. Furthermore, finite-difference GR is closely related to some other algorithms based on iterative ascent and descent steps for exploring flat minima. In particular, we reveal that the flooding method can perform finite-difference GR in an implicit way. Thus, this work broadens our understanding of GR for both practice and theory.

This paper presents a comprehensive study on the role of Classifier-Free Guidance (CFG) in text-conditioned diffusion models from the perspective of inference efficiency. In particular, we relax the default choice of applying CFG in all diffusion steps and instead search for efficient guidance policies. We formulate the discovery of such policies in the differentiable Neural Architecture Search framework. Our findings suggest that the denoising steps proposed by CFG become increasingly aligned with simple conditional steps, which renders the extra neural network evaluation of CFG redundant, especially in the second half of the denoising process. Building upon this insight, we propose "Adaptive Guidance" (AG), an efficient variant of CFG, that adaptively omits network evaluations when the denoising process displays convergence. Our experiments demonstrate that AG preserves CFG's image quality while reducing computation by 25%. Thus, AG constitutes a plug-and-play alternative to Guidance Distillation, achieving 50% of the speed-ups of the latter while being training-free and retaining the capacity to handle negative prompts. Finally, we uncover further redundancies of CFG in the first half of the diffusion process, showing that entire neural function evaluations can be replaced by simple affine transformations of past score estimates. This method, termed LinearAG, offers even cheaper inference at the cost of deviating from the baseline model. Our findings provide insights into the efficiency of the conditional denoising process that contribute to more practical and swift deployment of text-conditioned diffusion models.

Out-of-distribution (OOD) detection is critical for ensuring the reliability of deep learning models in open-world applications. While post-hoc methods are favored for their efficiency and ease of deployment, existing approaches often underexploit the rich information embedded in the model's logits space. In this paper, we propose LogitGap, a novel post-hoc OOD detection method that explicitly exploits the relationship between the maximum logit and the remaining logits to enhance the separability between in-distribution (ID) and OOD samples. To further improve its effectiveness, we refine LogitGap by focusing on a more compact and informative subset of the logit space. Specifically, we introduce a training-free strategy that automatically identifies the most informative logits for scoring. We provide both theoretical analysis and empirical evidence to validate the effectiveness of our approach. Extensive experiments on both vision-language and vision-only models demonstrate that LogitGap consistently achieves state-of-the-art performance across diverse OOD detection scenarios and benchmarks. Code is available at https://github.com/GIT-LJc/LogitGap.

In knowledge distillation literature, feature-based methods have dominated due to their ability to effectively tap into extensive teacher models. In contrast, logit-based approaches, which aim to distill `dark knowledge' from teachers, typically exhibit inferior performance compared to feature-based methods. To bridge this gap, we present LumiNet, a novel knowledge distillation algorithm designed to enhance logit-based distillation. We introduce the concept of 'perception', aiming to calibrate logits based on the model's representation capability. This concept addresses overconfidence issues in logit-based distillation method while also introducing a novel method to distill knowledge from the teacher. It reconstructs the logits of a sample/instances by considering relationships with other samples in the batch. LumiNet excels on benchmarks like CIFAR-100, ImageNet, and MSCOCO, outperforming leading feature-based methods, e.g., compared to KD with ResNet18 and MobileNetV2 on ImageNet, it shows improvements of 1.5% and 2.05%, respectively.

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.

In this work, we develop new optimization algorithms that use approximate second-order information combined with the gradient regularization technique to achieve fast global convergence rates for both convex and non-convex objectives. The key innovation of our analysis is a novel notion called Gradient-Normalized Smoothness, which characterizes the maximum radius of a ball around the current point that yields a good relative approximation of the gradient field. Our theory establishes a natural intrinsic connection between Hessian approximation and the linearization of the gradient. Importantly, Gradient-Normalized Smoothness does not depend on the specific problem class of the objective functions, while effectively translating local information about the gradient field and Hessian approximation into the global behavior of the method. This new concept equips approximate second-order algorithms with universal global convergence guarantees, recovering state-of-the-art rates for functions with H\"older-continuous Hessians and third derivatives, quasi-self-concordant functions, as well as smooth classes in first-order optimization. These rates are achieved automatically and extend to broader classes, such as generalized self-concordant functions. We demonstrate direct applications of our results for global linear rates in logistic regression and softmax problems with approximate Hessians, as well as in non-convex optimization using Fisher and Gauss-Newton approximations.

Model evolution and constant availability of data are two common phenomena in large-scale real-world machine learning applications, e.g. ads and recommendation systems. To adapt, the real-world system typically retrain with all available data and online learn with recently available data to update the models periodically with the goal of better serving performance. In this paper, we propose a novel framework, named Confidence Ranking, which designs the optimization objective as a ranking function with two different models. Our confidence ranking loss allows direct optimization of the logits output for different convex surrogate functions of metrics, e.g. AUC and Accuracy depending on the target task and dataset. Armed with our proposed methods, our experiments show that the introduction of confidence ranking loss can outperform all baselines on the CTR prediction tasks of public and industrial datasets. This framework has been deployed in the advertisement system of JD.com to serve the main traffic in the fine-rank stage.

In the presence of noisy labels, designing robust loss functions is critical for securing the generalization performance of deep neural networks. Cross Entropy (CE) loss has been shown to be not robust to noisy labels due to its unboundedness. To alleviate this issue, existing works typically design specialized robust losses with the symmetric condition, which usually lead to the underfitting issue. In this paper, our key idea is to induce a loss bound at the logit level, thus universally enhancing the noise robustness of existing losses. Specifically, we propose logit clipping (LogitClip), which clamps the norm of the logit vector to ensure that it is upper bounded by a constant. In this manner, CE loss equipped with our LogitClip method is effectively bounded, mitigating the overfitting to examples with noisy labels. Moreover, we present theoretical analyses to certify the noise-tolerant ability of LogitClip. Extensive experiments show that LogitClip not only significantly improves the noise robustness of CE loss, but also broadly enhances the generalization performance of popular robust losses.

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.

Most models in machine learning contain at least one hyperparameter to control for model complexity. Choosing an appropriate set of hyperparameters is both crucial in terms of model accuracy and computationally challenging. In this work we propose an algorithm for the optimization of continuous hyperparameters using inexact gradient information. An advantage of this method is that hyperparameters can be updated before model parameters have fully converged. We also give sufficient conditions for the global convergence of this method, based on regularity conditions of the involved functions and summability of errors. Finally, we validate the empirical performance of this method on the estimation of regularization constants of L2-regularized logistic regression and kernel Ridge regression. Empirical benchmarks indicate that our approach is highly competitive with respect to state of the art methods.

We derive a simple and model-independent formula for the change in the generalization gap due to a gradient descent update. We then compare the change in the test error for stochastic gradient descent to the change in test error from an equivalent number of gradient descent updates and show explicitly that stochastic gradient descent acts to regularize generalization error by decorrelating nearby updates. These calculations depends on the details of the model only through the mean and covariance of the gradient distribution, which may be readily measured for particular models of interest. We discuss further improvements to these calculations and comment on possible implications for stochastic optimization.

Block coordinate descent (BCD) methods are widely used for large-scale numerical optimization because of their cheap iteration costs, low memory requirements, amenability to parallelization, and ability to exploit problem structure. Three main algorithmic choices influence the performance of BCD methods: the block partitioning strategy, the block selection rule, and the block update rule. In this paper we explore all three of these building blocks and propose variations for each that can significantly improve the progress made by each BCD iteration. We (i) propose new greedy block-selection strategies that guarantee more progress per iteration than the Gauss-Southwell rule; (ii) explore practical issues like how to implement the new rules when using "variable" blocks; (iii) explore the use of message-passing to compute matrix or Newton updates efficiently on huge blocks for problems with sparse dependencies between variables; and (iv) consider optimal active manifold identification, which leads to bounds on the "active-set complexity" of BCD methods and leads to superlinear convergence for certain problems with sparse solutions (and in some cases finite termination at an optimal solution). We support all of our findings with numerical results for the classic machine learning problems of least squares, logistic regression, multi-class logistic regression, label propagation, and L1-regularization.

Many machine learning applications require operating on a spatially distributed dataset. Despite technological advances, privacy considerations and communication constraints may prevent gathering the entire dataset in a central unit. In this paper, we propose a distributed sampling scheme based on the alternating direction method of multipliers, which is commonly used in the optimization literature due to its fast convergence. In contrast to distributed optimization, distributed sampling allows for uncertainty quantification in Bayesian inference tasks. We provide both theoretical guarantees of our algorithm's convergence and experimental evidence of its superiority to the state-of-the-art. For our theoretical results, we use convex optimization tools to establish a fundamental inequality on the generated local sample iterates. This inequality enables us to show convergence of the distribution associated with these iterates to the underlying target distribution in Wasserstein distance. In simulation, we deploy our algorithm on linear and logistic regression tasks and illustrate its fast convergence compared to existing gradient-based methods.

Machine learning (ML) models, e.g., deep neural networks (DNNs), are vulnerable to adversarial examples: malicious inputs modified to yield erroneous model outputs, while appearing unmodified to human observers. Potential attacks include having malicious content like malware identified as legitimate or controlling vehicle behavior. Yet, all existing adversarial example attacks require knowledge of either the model internals or its training data. We introduce the first practical demonstration of an attacker controlling a remotely hosted DNN with no such knowledge. Indeed, the only capability of our black-box adversary is to observe labels given by the DNN to chosen inputs. Our attack strategy consists in training a local model to substitute for the target DNN, using inputs synthetically generated by an adversary and labeled by the target DNN. We use the local substitute to craft adversarial examples, and find that they are misclassified by the targeted DNN. To perform a real-world and properly-blinded evaluation, we attack a DNN hosted by MetaMind, an online deep learning API. We find that their DNN misclassifies 84.24% of the adversarial examples crafted with our substitute. We demonstrate the general applicability of our strategy to many ML techniques by conducting the same attack against models hosted by Amazon and Google, using logistic regression substitutes. They yield adversarial examples misclassified by Amazon and Google at rates of 96.19% and 88.94%. We also find that this black-box attack strategy is capable of evading defense strategies previously found to make adversarial example crafting harder.

Recently, GRPO-based reinforcement learning has shown remarkable progress in optimizing flow-matching models, effectively improving their alignment with task-specific rewards. Within these frameworks, the policy update relies on importance-ratio clipping to constrain overconfident positive and negative gradients. However, in practice, we observe a systematic shift in the importance-ratio distribution-its mean falls below 1 and its variance differs substantially across timesteps. This left-shifted and inconsistent distribution prevents positive-advantage samples from entering the clipped region, causing the mechanism to fail in constraining overconfident positive updates. As a result, the policy model inevitably enters an implicit over-optimization stage-while the proxy reward continues to increase, essential metrics such as image quality and text-prompt alignment deteriorate sharply, ultimately making the learned policy impractical for real-world use. To address this issue, we introduce GRPO-Guard, a simple yet effective enhancement to existing GRPO frameworks. Our method incorporates ratio normalization, which restores a balanced and step-consistent importance ratio, ensuring that PPO clipping properly constrains harmful updates across denoising timesteps. In addition, a gradient reweighting strategy equalizes policy gradients over noise conditions, preventing excessive updates from particular timestep regions. Together, these designs act as a regulated clipping mechanism, stabilizing optimization and substantially mitigating implicit over-optimization without relying on heavy KL regularization. Extensive experiments on multiple diffusion backbones (e.g., SD3.5M, Flux.1-dev) and diverse proxy tasks demonstrate that GRPO-Guard significantly reduces over-optimization while maintaining or even improving generation quality.

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.

Current language models demonstrate remarkable proficiency in text generation. However, for many applications it is desirable to control attributes, such as sentiment, or toxicity, of the generated language -- ideally tailored towards each specific use case and target audience. For auto-regressive language models, existing guidance methods are prone to decoding errors that cascade during generation and degrade performance. In contrast, text diffusion models can easily be guided with, for example, a simple linear sentiment classifier -- however they do suffer from significantly higher perplexity than auto-regressive alternatives. In this paper we use a guided diffusion model to produce a latent proposal that steers an auto-regressive language model to generate text with desired properties. Our model inherits the unmatched fluency of the auto-regressive approach and the plug-and-play flexibility of diffusion. We show that it outperforms previous plug-and-play guidance methods across a wide range of benchmark data sets. Further, controlling a new attribute in our framework is reduced to training a single logistic regression classifier.

Post-hoc gradient-based interpretability methods [Simonyan et al., 2013, Smilkov et al., 2017] that provide instance-specific explanations of model predictions are often based on assumption (A): magnitude of input gradients -- gradients of logits with respect to input -- noisily highlight discriminative task-relevant features. In this work, we test the validity of assumption (A) using a three-pronged approach. First, we develop an evaluation framework, DiffROAR, to test assumption (A) on four image classification benchmarks. Our results suggest that (i) input gradients of standard models (i.e., trained on original data) may grossly violate (A), whereas (ii) input gradients of adversarially robust models satisfy (A). Second, we introduce BlockMNIST, an MNIST-based semi-real dataset, that by design encodes a priori knowledge of discriminative features. Our analysis on BlockMNIST leverages this information to validate as well as characterize differences between input gradient attributions of standard and robust models. Finally, we theoretically prove that our empirical findings hold on a simplified version of the BlockMNIST dataset. Specifically, we prove that input gradients of standard one-hidden-layer MLPs trained on this dataset do not highlight instance-specific signal coordinates, thus grossly violating assumption (A). Our findings motivate the need to formalize and test common assumptions in interpretability in a falsifiable manner [Leavitt and Morcos, 2020]. We believe that the DiffROAR evaluation framework and BlockMNIST-based datasets can serve as sanity checks to audit instance-specific interpretability methods; code and data available at https://github.com/harshays/inputgradients.

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.

Diffusion models excel at capturing the natural design spaces of images, molecules, DNA, RNA, and protein sequences. However, rather than merely generating designs that are natural, we often aim to optimize downstream reward functions while preserving the naturalness of these design spaces. Existing methods for achieving this goal often require ``differentiable'' proxy models (e.g., classifier guidance or DPS) or involve computationally expensive fine-tuning of diffusion models (e.g., classifier-free guidance, RL-based fine-tuning). In our work, we propose a new method to address these challenges. Our algorithm is an iterative sampling method that integrates soft value functions, which looks ahead to how intermediate noisy states lead to high rewards in the future, into the standard inference procedure of pre-trained diffusion models. Notably, our approach avoids fine-tuning generative models and eliminates the need to construct differentiable models. This enables us to (1) directly utilize non-differentiable features/reward feedback, commonly used in many scientific domains, and (2) apply our method to recent discrete diffusion models in a principled way. Finally, we demonstrate the effectiveness of our algorithm across several domains, including image generation, molecule generation, and DNA/RNA sequence generation. The code is available at https://github.com/masa-ue/SVDD{https://github.com/masa-ue/SVDD}.

Grokking, the sudden generalization that occurs after prolonged overfitting, is a surprising phenomenon challenging our understanding of deep learning. Although significant progress has been made in understanding grokking, the reasons behind the delayed generalization and its dependence on regularization remain unclear. In this work, we argue that without regularization, grokking tasks push models to the edge of numerical stability, introducing floating point errors in the Softmax function, which we refer to as Softmax Collapse (SC). We demonstrate that SC prevents grokking and that mitigating SC enables grokking without regularization. Investigating the root cause of SC, we find that beyond the point of overfitting, the gradients strongly align with what we call the na\"ive loss minimization (NLM) direction. This component of the gradient does not alter the model's predictions but decreases the loss by scaling the logits, typically by scaling the weights along their current direction. We show that this scaling of the logits explains the delay in generalization characteristic of grokking and eventually leads to SC, halting further learning. To validate our hypotheses, we introduce two key contributions that address the challenges in grokking tasks: StableMax, a new activation function that prevents SC and enables grokking without regularization, and perpGrad, a training algorithm that promotes quick generalization in grokking tasks by preventing NLM altogether. These contributions provide new insights into grokking, elucidating its delayed generalization, reliance on regularization, and the effectiveness of existing grokking-inducing methods. Code for this paper is available at https://github.com/LucasPrietoAl/grokking-at-the-edge-of-numerical-stability.

Estimating the test performance of a model, possibly under distribution shift, without having access to the ground-truth labels is a challenging, yet very important problem for the safe deployment of machine learning algorithms in the wild. Existing works mostly rely on information from either the outputs or the extracted features of neural networks to estimate a score that correlates with the ground-truth test accuracy. In this paper, we investigate -- both empirically and theoretically -- how the information provided by the gradients can be predictive of the ground-truth test accuracy even under distribution shifts. More specifically, we use the norm of classification-layer gradients, backpropagated from the cross-entropy loss after only one gradient step over test data. Our intuition is that these gradients should be of higher magnitude when the model generalizes poorly. We provide the theoretical insights behind our approach and the key ingredients that ensure its empirical success. Extensive experiments conducted with various architectures on diverse distribution shifts demonstrate that our method significantly outperforms current state-of-the-art approaches. The code is available at https://github.com/Renchunzi-Xie/GdScore

This paper investigates the distinctions between gradient methods applied to non-differentiable functions (NGDMs) and classical gradient descents (GDs) designed for differentiable functions. First, we demonstrate significant differences in the convergence properties of NGDMs compared to GDs, challenging the applicability of the extensive neural network convergence literature based on L-smoothness to non-smooth neural networks. Next, we demonstrate the paradoxical nature of NGDM solutions for L_{1}-regularized problems, showing that increasing the regularization penalty leads to an increase in the L_{1} norm of optimal solutions in NGDMs. Consequently, we show that widely adopted L_{1} penalization-based techniques for network pruning do not yield expected results. Finally, we explore the Edge of Stability phenomenon, indicating its inapplicability even to Lipschitz continuous convex differentiable functions, leaving its relevance to non-convex non-differentiable neural networks inconclusive. Our analysis exposes misguided interpretations of NGDMs in widely referenced papers and texts due to an overreliance on strong smoothness assumptions, emphasizing the necessity for a nuanced understanding of foundational assumptions in the analysis of these systems.

We first propose a decentralized proximal stochastic gradient tracking method (DProxSGT) for nonconvex stochastic composite problems, with data heterogeneously distributed on multiple workers in a decentralized connected network. To save communication cost, we then extend DProxSGT to a compressed method by compressing the communicated information. Both methods need only O(1) samples per worker for each proximal update, which is important to achieve good generalization performance on training deep neural networks. With a smoothness condition on the expected loss function (but not on each sample function), the proposed methods can achieve an optimal sample complexity result to produce a near-stationary point. Numerical experiments on training neural networks demonstrate the significantly better generalization performance of our methods over large-batch training methods and momentum variance-reduction methods and also, the ability of handling heterogeneous data by the gradient tracking scheme.

Machine learning models fail to perform when facing out-of-distribution (OOD) domains, a challenging task known as domain generalization (DG). In this work, we develop a novel DG training strategy, we call PGrad, to learn a robust gradient direction, improving models' generalization ability on unseen domains. The proposed gradient aggregates the principal directions of a sampled roll-out optimization trajectory that measures the training dynamics across all training domains. PGrad's gradient design forces the DG training to ignore domain-dependent noise signals and updates all training domains with a robust direction covering main components of parameter dynamics. We further improve PGrad via bijection-based computational refinement and directional plus length-based calibrations. Our theoretical proof connects PGrad to the spectral analysis of Hessian in training neural networks. Experiments on DomainBed and WILDS benchmarks demonstrate that our approach effectively enables robust DG optimization and leads to smoothly decreased loss curves. Empirically, PGrad achieves competitive results across seven datasets, demonstrating its efficacy across both synthetic and real-world distributional shifts. Code is available at https://github.com/QData/PGrad.

A major challenge in training large-scale machine learning models is configuring the training process to maximize model performance, i.e., finding the best training setup from a vast design space. In this work, we unlock a gradient-based approach to this problem. We first introduce an algorithm for efficiently calculating metagradients -- gradients through model training -- at scale. We then introduce a "smooth model training" framework that enables effective optimization using metagradients. With metagradient descent (MGD), we greatly improve on existing dataset selection methods, outperform accuracy-degrading data poisoning attacks by an order of magnitude, and automatically find competitive learning rate schedules.

Probing studies what information is encoded in a frozen LLM's layer representations by training a lightweight predictor on top of them. Beyond analysis, probes are often used operationally in probe-then-steer pipelines: a learned concept vector is extracted from a probe and injected via additive activation steering by adding it to a layer representation during the forward pass. The effectiveness of this pipeline hinges on estimating concept vectors that are accurate, directionally stable under ablation, and inexpensive to obtain. Motivated by these desiderata, we propose RAPTOR (Ridge-Adaptive Logistic Probe), a simple L2-regularized logistic probe whose validation-tuned ridge strength yields concept vectors from normalized weights. Across extensive experiments on instruction-tuned LLMs and human-written concept datasets, RAPTOR matches or exceeds strong baselines in accuracy while achieving competitive directional stability and substantially lower training cost; these quantitative results are supported by qualitative downstream steering demonstrations. Finally, using the Convex Gaussian Min-max Theorem (CGMT), we provide a mechanistic characterization of ridge logistic regression in an idealized Gaussian teacher-student model in the high-dimensional few-shot regime, explaining how penalty strength mediates probe accuracy and concept-vector stability and yielding structural predictions that qualitatively align with trends observed on real LLM embeddings.

Learning from active human involvement enables the human subject to actively intervene and demonstrate to the AI agent during training. The interaction and corrective feedback from human brings safety and AI alignment to the learning process. In this work, we propose a new reward-free active human involvement method called Proxy Value Propagation for policy optimization. Our key insight is that a proxy value function can be designed to express human intents, wherein state-action pairs in the human demonstration are labeled with high values, while those agents' actions that are intervened receive low values. Through the TD-learning framework, labeled values of demonstrated state-action pairs are further propagated to other unlabeled data generated from agents' exploration. The proxy value function thus induces a policy that faithfully emulates human behaviors. Human-in-the-loop experiments show the generality and efficiency of our method. With minimal modification to existing reinforcement learning algorithms, our method can learn to solve continuous and discrete control tasks with various human control devices, including the challenging task of driving in Grand Theft Auto V. Demo video and code are available at: https://metadriverse.github.io/pvp

Graph Neural Networks (GNNs) are limited in their propagation operators. In many cases, these operators often contain non-negative elements only and are shared across channels, limiting the expressiveness of GNNs. Moreover, some GNNs suffer from over-smoothing, limiting their depth. On the other hand, Convolutional Neural Networks (CNNs) can learn diverse propagation filters, and phenomena like over-smoothing are typically not apparent in CNNs. In this paper, we bridge these gaps by incorporating trainable channel-wise weighting factors omega to learn and mix multiple smoothing and sharpening propagation operators at each layer. Our generic method is called omegaGNN, and is easy to implement. We study two variants: omegaGCN and omegaGAT. For omegaGCN, we theoretically analyse its behaviour and the impact of omega on the obtained node features. Our experiments confirm these findings, demonstrating and explaining how both variants do not over-smooth. Additionally, we experiment with 15 real-world datasets on node- and graph-classification tasks, where our omegaGCN and omegaGAT perform on par with state-of-the-art methods.

Group-based policy optimization methods like GRPO and GSPO have become standard for training multimodal models, leveraging group-wise rollouts and relative advantage estimation. However, they suffer from a critical gradient vanishing problem when all responses within a group receive identical rewards, causing advantage estimates to collapse and training signals to diminish. Existing attempts to mitigate this issue fall into two paradigms: filtering-based and sampling-based methods. Filtering-based methods first generate rollouts broadly and then retroactively filter out uninformative groups, leading to substantial computational overhead. Sampling-based methods proactively select effective samples before rollout but rely on static criteria or prior dataset knowledge, lacking real-time adaptability. To address these issues, we propose VADE, a Variance-Aware Dynamic sampling framework via online sample-level difficulty Estimation. Our framework integrates three key components: online sample-level difficulty estimation using Beta distributions, a Thompson sampler that maximizes information gain through the estimated correctness probability, and a two-scale prior decay mechanism that maintains robust estimation under policy evolution. This three components design enables VADE to dynamically select the most informative samples, thereby amplifying training signals while eliminating extra rollout costs. Extensive experiments on multimodal reasoning benchmarks show that VADE consistently outperforms strong baselines in both performance and sample efficiency, while achieving a dramatic reduction in computational overhead. More importantly, our framework can serves as a plug-and-play component to be seamlessly integrated into existing group-based RL algorithms. Code and models are available at https://VADE-RL.github.io.

We investigate the theoretical foundations of classifier-free guidance (CFG). CFG is the dominant method of conditional sampling for text-to-image diffusion models, yet unlike other aspects of diffusion, it remains on shaky theoretical footing. In this paper, we disprove common misconceptions, by showing that CFG interacts differently with DDPM (Ho et al., 2020) and DDIM (Song et al., 2021), and neither sampler with CFG generates the gamma-powered distribution p(x|c)^gamma p(x)^{1-gamma}. Then, we clarify the behavior of CFG by showing that it is a kind of predictor-corrector method (Song et al., 2020) that alternates between denoising and sharpening, which we call predictor-corrector guidance (PCG). We prove that in the SDE limit, CFG is actually equivalent to combining a DDIM predictor for the conditional distribution together with a Langevin dynamics corrector for a gamma-powered distribution (with a carefully chosen gamma). Our work thus provides a lens to theoretically understand CFG by embedding it in a broader design space of principled sampling methods.

Generative Language Models (GLMs) have shown impressive performance in tasks such as text generation, understanding, and reasoning. However, the large model size poses challenges for practical deployment. To solve this problem, Quantization-Aware Training (QAT) has become increasingly popular. However, current QAT methods for generative models have resulted in a noticeable loss of accuracy. To counteract this issue, we propose a novel knowledge distillation method specifically designed for GLMs. Our method, called token-scaled logit distillation, prevents overfitting and provides superior learning from the teacher model and ground truth. This research marks the first evaluation of ternary weight quantization-aware training of large-scale GLMs with less than 1.0 degradation in perplexity and no loss of accuracy in a reasoning task.

Out-of-distribution (OOD) generalization is a critical ability for deep learning models in many real-world scenarios including healthcare and autonomous vehicles. Recently, different techniques have been proposed to improve OOD generalization. Among these methods, gradient-based regularizers have shown promising performance compared with other competitors. Despite this success, our understanding of the role of Hessian and gradient alignment in domain generalization is still limited. To address this shortcoming, we analyze the role of the classifier's head Hessian matrix and gradient in domain generalization using recent OOD theory of transferability. Theoretically, we show that spectral norm between the classifier's head Hessian matrices across domains is an upper bound of the transfer measure, a notion of distance between target and source domains. Furthermore, we analyze all the attributes that get aligned when we encourage similarity between Hessians and gradients. Our analysis explains the success of many regularizers like CORAL, IRM, V-REx, Fish, IGA, and Fishr as they regularize part of the classifier's head Hessian and/or gradient. Finally, we propose two simple yet effective methods to match the classifier's head Hessians and gradients in an efficient way, based on the Hessian Gradient Product (HGP) and Hutchinson's method (Hutchinson), and without directly calculating Hessians. We validate the OOD generalization ability of proposed methods in different scenarios, including transferability, severe correlation shift, label shift and diversity shift. Our results show that Hessian alignment methods achieve promising performance on various OOD benchmarks. The code is available at https://github.com/huawei-noah/Federated-Learning/tree/main/HessianAlignment.

It is believed that Gradient Descent (GD) induces an implicit bias towards good generalization in training machine learning models. This paper provides a fine-grained analysis of the dynamics of GD for the matrix sensing problem, whose goal is to recover a low-rank ground-truth matrix from near-isotropic linear measurements. It is shown that GD with small initialization behaves similarly to the greedy low-rank learning heuristics (Li et al., 2020) and follows an incremental learning procedure (Gissin et al., 2019): GD sequentially learns solutions with increasing ranks until it recovers the ground truth matrix. Compared to existing works which only analyze the first learning phase for rank-1 solutions, our result provides characterizations for the whole learning process. Moreover, besides the over-parameterized regime that many prior works focused on, our analysis of the incremental learning procedure also applies to the under-parameterized regime. Finally, we conduct numerical experiments to confirm our theoretical findings.

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

Ensuring reliable confidence scores from deep networks is of pivotal importance in critical decision-making systems, notably in the medical domain. While recent literature on calibrating deep segmentation networks has led to significant progress, their uncertainty is usually modeled by leveraging the information of individual pixels, which disregards the local structure of the object of interest. In particular, only the recent Spatially Varying Label Smoothing (SVLS) approach addresses this issue by softening the pixel label assignments with a discrete spatial Gaussian kernel. In this work, we first present a constrained optimization perspective of SVLS and demonstrate that it enforces an implicit constraint on soft class proportions of surrounding pixels. Furthermore, our analysis shows that SVLS lacks a mechanism to balance the contribution of the constraint with the primary objective, potentially hindering the optimization process. Based on these observations, we propose a principled and simple solution based on equality constraints on the logit values, which enables to control explicitly both the enforced constraint and the weight of the penalty, offering more flexibility. Comprehensive experiments on a variety of well-known segmentation benchmarks demonstrate the superior performance of the proposed approach.

Significant recent work has studied the ability of gradient descent to recover a hidden planted direction θ^star in S^{d-1} in different high-dimensional settings, including tensor PCA and single-index models. The key quantity that governs the ability of gradient descent to traverse these landscapes is the information exponent k^star (Ben Arous et al., (2021)), which corresponds to the order of the saddle at initialization in the population landscape. Ben Arous et al., (2021) showed that n gtrsim d^{max(1, k^star-1)} samples were necessary and sufficient for online SGD to recover θ^star, and Ben Arous et al., (2020) proved a similar lower bound for Langevin dynamics. More recently, Damian et al., (2023) showed it was possible to circumvent these lower bounds by running gradient descent on a smoothed landscape, and that this algorithm succeeds with n gtrsim d^{max(1, k^star/2)} samples, which is optimal in the worst case. This raises the question of whether it is possible to achieve the same rate without explicit smoothing. In this paper, we show that Langevin dynamics can succeed with n gtrsim d^{ k^star/2 } samples if one considers the average iterate, rather than the last iterate. The key idea is that the combination of noise-injection and iterate averaging is able to emulate the effect of landscape smoothing. We apply this result to both the tensor PCA and single-index model settings. Finally, we conjecture that minibatch SGD can also achieve the same rate without adding any additional noise.

Motivated by a wide variety of applications, ranging from stochastic optimization to dimension reduction through variable selection, the problem of estimating gradients accurately is of crucial importance in statistics and learning theory. We consider here the classic regression setup, where a real valued square integrable r.v. Y is to be predicted upon observing a (possibly high dimensional) random vector X by means of a predictive function f(X) as accurately as possible in the mean-squared sense and study a nearest-neighbour-based pointwise estimate of the gradient of the optimal predictive function, the regression function m(x)=E[Ymid X=x]. Under classic smoothness conditions combined with the assumption that the tails of Y-m(X) are sub-Gaussian, we prove nonasymptotic bounds improving upon those obtained for alternative estimation methods. Beyond the novel theoretical results established, several illustrative numerical experiments have been carried out. The latter provide strong empirical evidence that the estimation method proposed works very well for various statistical problems involving gradient estimation, namely dimensionality reduction, stochastic gradient descent optimization and quantifying disentanglement.

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.

Recent work has shown that the training of a one-hidden-layer, scalar-output fully-connected ReLU neural network can be reformulated as a finite-dimensional convex program. Unfortunately, the scale of such a convex program grows exponentially in data size. In this work, we prove that a stochastic procedure with a linear complexity well approximates the exact formulation. Moreover, we derive a convex optimization approach to efficiently solve the "adversarial training" problem, which trains neural networks that are robust to adversarial input perturbations. Our method can be applied to binary classification and regression, and provides an alternative to the current adversarial training methods, such as Fast Gradient Sign Method (FGSM) and Projected Gradient Descent (PGD). We demonstrate in experiments that the proposed method achieves a noticeably better adversarial robustness and performance than the existing methods.

Diffusion models have emerged as a formidable tool for training-free conditional generation.However, a key hurdle in inference-time guidance techniques is the need for compute-heavy backpropagation through the diffusion network for estimating the guidance direction. Moreover, these techniques often require handcrafted parameter tuning on a case-by-case basis. Although some recent works have introduced minimal compute methods for linear inverse problems, a generic lightweight guidance solution to both linear and non-linear guidance problems is still missing. To this end, we propose Dreamguider, a method that enables inference-time guidance without compute-heavy backpropagation through the diffusion network. The key idea is to regulate the gradient flow through a time-varying factor. Moreover, we propose an empirical guidance scale that works for a wide variety of tasks, hence removing the need for handcrafted parameter tuning. We further introduce an effective lightweight augmentation strategy that significantly boosts the performance during inference-time guidance. We present experiments using Dreamguider on multiple tasks across multiple datasets and models to show the effectiveness of the proposed modules. To facilitate further research, we will make the code public after the review process.

Existing reinforcement learning (RL)-based post-training methods for large language models have advanced rapidly, yet their design has largely been guided by heuristics rather than systematic theoretical principles. This gap limits our understanding of the properties of the gradient estimators and the associated optimization algorithms, thereby constraining opportunities to improve training stability and overall performance. In this work, we provide a unified theoretical framework that characterizes the statistical properties of commonly used policy-gradient estimators under mild assumptions. Our analysis establishes unbiasedness, derives exact variance expressions, and yields an optimization-loss upper bound that enables principled reasoning about learning dynamics. Building on these results, we prove convergence guarantees and derive an adaptive learning-rate schedule governed by the signal-to-noise ratio (SNR) of gradients. We further show that the variance-optimal baseline is a gradient-weighted estimator, offering a new principle for variance reduction and naturally enhancing stability beyond existing methods. These insights motivate Optimal Baseline and Learning-Rate Policy Optimization (OBLR-PO), an algorithm that jointly adapts learning rates and baselines in a theoretically grounded manner. Experiments on Qwen3-4B-Base and Qwen3-8B-Base demonstrate consistent gains over existing policy optimization methods, validating that our theoretical contributions translate into practical improvements in large-scale post-training.

Knowledge distillation has become a primary mechanism for transferring reasoning and domain expertise from frontier Large Language Models (LLMs) to smaller, deployable students. However, the dominant paradigm remains off-policy: students train on static teacher-generated data and never encounter their own errors during learning. This train--test mismatch, an instance of exposure bias, causes prediction errors to compound autoregressively at inference time. On-Policy Distillation (OPD) addresses this by letting the student generate its own trajectories and receive teacher feedback on these self-generated outputs, grounding distillation in the theory of interactive imitation learning. Despite rapid growth spanning divergence minimization, reward-guided learning, and self-play, the OPD literature remains fragmented with no unified treatment. This survey provides the first comprehensive overview of OPD for LLMs. We introduce a unified f-divergence framework over on-policy samples and organize the landscape along three orthogonal dimensions: feedback signal (logit-based, outcome-based, or self-play), teacher access (white-box, black-box, or teacher-free), and loss granularity (token-level, sequence-level, or hybrid). We systematically analyze representative methods, examine industrial deployments, and identify open problems including distillation scaling laws, uncertainty-aware feedback, and agent-level distillation.

Categorical variables are a natural choice for representing discrete structure in the world. However, stochastic neural networks rarely use categorical latent variables due to the inability to backpropagate through samples. In this work, we present an efficient gradient estimator that replaces the non-differentiable sample from a categorical distribution with a differentiable sample from a novel Gumbel-Softmax distribution. This distribution has the essential property that it can be smoothly annealed into a categorical distribution. We show that our Gumbel-Softmax estimator outperforms state-of-the-art gradient estimators on structured output prediction and unsupervised generative modeling tasks with categorical latent variables, and enables large speedups on semi-supervised classification.

Fine-tuning diffusion models via online reinforcement learning (RL) has shown great potential for enhancing text-to-image alignment. However, since precisely specifying a ground-truth objective for visual tasks remains challenging, the models are often optimized using a proxy reward that only partially captures the true goal. This mismatch often leads to reward hacking, where proxy scores increase while real image quality deteriorates and generation diversity collapses. While common solutions add regularization against the reference policy to prevent reward hacking, they compromise sample efficiency and impede the exploration of novel, high-reward regions, as the reference policy is usually sub-optimal. To address the competing demands of sample efficiency, effective exploration, and mitigation of reward hacking, we propose Gated and Adaptive Regularization with Diversity-aware Optimization (GARDO), a versatile framework compatible with various RL algorithms. Our key insight is that regularization need not be applied universally; instead, it is highly effective to selectively penalize a subset of samples that exhibit high uncertainty. To address the exploration challenge, GARDO introduces an adaptive regularization mechanism wherein the reference model is periodically updated to match the capabilities of the online policy, ensuring a relevant regularization target. To address the mode collapse issue in RL, GARDO amplifies the rewards for high-quality samples that also exhibit high diversity, encouraging mode coverage without destabilizing the optimization process. Extensive experiments across diverse proxy rewards and hold-out unseen metrics consistently show that GARDO mitigates reward hacking and enhances generation diversity without sacrificing sample efficiency or exploration, highlighting its effectiveness and robustness.

Deploying large language models (LLMs) of several billion parameters can be impractical in most industrial use cases due to constraints such as cost, latency limitations, and hardware accessibility. Knowledge distillation (KD) offers a solution by compressing knowledge from resource-intensive large models to smaller ones. Various strategies exist, some relying on the text generated by the teacher model and optionally utilizing his logits to enhance learning. However, these methods based on logits often require both teacher and student models to share the same tokenizer, limiting their applicability across different LLM families. In this paper, we introduce Universal Logit Distillation (ULD) loss, grounded in optimal transport, to address this limitation. Our experimental results demonstrate the effectiveness of ULD loss in enabling distillation across models with different architectures and tokenizers, paving the way to a more widespread use of distillation techniques.

Deep neural networks have exhibited impressive performance in image classification tasks but remain vulnerable to adversarial examples. Standard adversarial training enhances robustness but typically fails to explicitly address inter-class feature overlap, a significant contributor to adversarial susceptibility. In this work, we introduce a novel adversarial training framework that actively mitigates inter-class proximity by projecting out inter-class dependencies from adversarial and clean samples in the feature space. Specifically, our approach first identifies the nearest inter-class neighbors for each adversarial sample and subsequently removes projections onto these neighbors to enforce stronger feature separability. Theoretically, we demonstrate that our proposed logits correction reduces the Lipschitz constant of neural networks, thereby lowering the Rademacher complexity, which directly contributes to improved generalization and robustness. Extensive experiments across standard benchmarks including CIFAR-10, CIFAR-100, and SVHN show that our method demonstrates strong performance that is competitive with leading adversarial training techniques, highlighting significant achievements in both robust and clean accuracy. Our findings reveal the importance of addressing inter-class feature proximity explicitly to bolster adversarial robustness in DNNs.

Federated Learning (FL) has recently emerged as a promising distributed machine learning framework to preserve clients' privacy, by allowing multiple clients to upload the gradients calculated from their local data to a central server. Recent studies find that the exchanged gradients also take the risk of privacy leakage, e.g., an attacker can invert the shared gradients and recover sensitive data against an FL system by leveraging pre-trained generative adversarial networks (GAN) as prior knowledge. However, performing gradient inversion attacks in the latent space of the GAN model limits their expression ability and generalizability. To tackle these challenges, we propose Gradient Inversion over Feature Domains (GIFD), which disassembles the GAN model and searches the feature domains of the intermediate layers. Instead of optimizing only over the initial latent code, we progressively change the optimized layer, from the initial latent space to intermediate layers closer to the output images. In addition, we design a regularizer to avoid unreal image generation by adding a small {l_1} ball constraint to the searching range. We also extend GIFD to the out-of-distribution (OOD) setting, which weakens the assumption that the training sets of GANs and FL tasks obey the same data distribution. Extensive experiments demonstrate that our method can achieve pixel-level reconstruction and is superior to the existing methods. Notably, GIFD also shows great generalizability under different defense strategy settings and batch sizes.

Classifier-free guidance (CFG) is an essential mechanism in contemporary text-driven diffusion models. In practice, in controlling the impact of guidance we can see the trade-off between the quality of the generated images and correspondence to the prompt. When we use strong guidance, generated images fit the conditioned text perfectly but at the cost of their quality. Dually, we can use small guidance to generate high-quality results, but the generated images do not suit our prompt. In this paper, we present beta-CFG (beta-adaptive scaling in Classifier-Free Guidance), which controls the impact of guidance during generation to solve the above trade-off. First, beta-CFG stabilizes the effects of guiding by gradient-based adaptive normalization. Second, beta-CFG uses the family of single-modal (beta-distribution), time-dependent curves to dynamically adapt the trade-off between prompt matching and the quality of samples during the diffusion denoising process. Our model obtained better FID scores, maintaining the text-to-image CLIP similarity scores at a level similar to that of the reference CFG.

Policy gradient algorithms have been successfully applied to enhance the reasoning capabilities of large language models (LLMs). Despite the widespread use of Kullback-Leibler (KL) regularization in policy gradient algorithms to stabilize training, the systematic exploration of how different KL divergence formulations can be estimated and integrated into surrogate loss functions for online reinforcement learning (RL) presents a nuanced and systematically explorable design space. In this paper, we propose regularized policy gradient (RPG), a systematic framework for deriving and analyzing KL-regularized policy gradient methods in the online RL setting. We derive policy gradients and corresponding surrogate loss functions for objectives regularized by both forward and reverse KL divergences, considering both normalized and unnormalized policy distributions. Furthermore, we present derivations for fully differentiable loss functions as well as REINFORCE-style gradient estimators, accommodating diverse algorithmic needs. We conduct extensive experiments on RL for LLM reasoning using these methods, showing improved or competitive results in terms of training stability and performance compared to strong baselines such as GRPO, REINFORCE++, and DAPO. The code is available at https://github.com/complex-reasoning/RPG.

Classifier-free guidance (CFG) is crucial for improving both generation quality and alignment between the input condition and final output in diffusion models. While a high guidance scale is generally required to enhance these aspects, it also causes oversaturation and unrealistic artifacts. In this paper, we revisit the CFG update rule and introduce modifications to address this issue. We first decompose the update term in CFG into parallel and orthogonal components with respect to the conditional model prediction and observe that the parallel component primarily causes oversaturation, while the orthogonal component enhances image quality. Accordingly, we propose down-weighting the parallel component to achieve high-quality generations without oversaturation. Additionally, we draw a connection between CFG and gradient ascent and introduce a new rescaling and momentum method for the CFG update rule based on this insight. Our approach, termed adaptive projected guidance (APG), retains the quality-boosting advantages of CFG while enabling the use of higher guidance scales without oversaturation. APG is easy to implement and introduces practically no additional computational overhead to the sampling process. Through extensive experiments, we demonstrate that APG is compatible with various conditional diffusion models and samplers, leading to improved FID, recall, and saturation scores while maintaining precision comparable to CFG, making our method a superior plug-and-play alternative to standard classifier-free guidance.

Improvements in language models are often driven by improving the quality of the data we train them on, which can be limiting when strong supervision is scarce. In this work, we show that paired preference data consisting of individually weak data points can enable gains beyond the strength of each individual data point. We formulate the delta learning hypothesis to explain this phenomenon, positing that the relative quality delta between points suffices to drive learning via preference tuning--even when supervised finetuning on the weak data hurts. We validate our hypothesis in controlled experiments and at scale, where we post-train 8B models on preference data generated by pairing a small 3B model's responses with outputs from an even smaller 1.5B model to create a meaningful delta. Strikingly, on a standard 11-benchmark evaluation suite (MATH, MMLU, etc.), our simple recipe matches the performance of Tulu 3, a state-of-the-art open model tuned from the same base model while relying on much stronger supervisors (e.g., GPT-4o). Thus, delta learning enables simpler and cheaper open recipes for state-of-the-art post-training. To better understand delta learning, we prove in logistic regression that the performance gap between two weak teacher models provides useful signal for improving a stronger student. Overall, our work shows that models can learn surprisingly well from paired data that might typically be considered weak.

Denoising Diffusion Probabilistic Models have shown an impressive generation quality, although their long sampling chain leads to high computational costs. In this paper, we observe that a long sampling chain also leads to an error accumulation phenomenon, which is similar to the exposure bias problem in autoregressive text generation. Specifically, we note that there is a discrepancy between training and testing, since the former is conditioned on the ground truth samples, while the latter is conditioned on the previously generated results. To alleviate this problem, we propose a very simple but effective training regularization, consisting in perturbing the ground truth samples to simulate the inference time prediction errors. We empirically show that, without affecting the recall and precision, the proposed input perturbation leads to a significant improvement in the sample quality while reducing both the training and the inference times. For instance, on CelebA 64times64, we achieve a new state-of-the-art FID score of 1.27, while saving 37.5% of the training time. The code is publicly available at https://github.com/forever208/DDPM-IP

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.

Training large language models (LLMs) with reinforcement learning (RL) methods such as PPO and GRPO commonly relies on ratio clipping to stabilise updates. While effective at preventing instability, clipping discards information and introduces gradient discontinuities. We propose Probability Smoothing Policy Optimisation (PSPO), which smooths the current policy's probabilities toward the old (behaviour) policy before computing the importance ratio, analogous to label smoothing. Unlike clipping, PSPO preserves gradient signal, while interpolation toward the old policy creates a soft trust region that discourages large, destabilising updates, with formal guarantees. We instantiate PSPO within GRPO (GR-PSPO) and fine-tune Qwen2.5-0.5B and Qwen2.5-1.5B on GSM8K, evaluating on GSM8K test and the cross-dataset generalisation on SVAMP, ASDiv, and MATH-500. Relative to unclipped GRPO (single iteration; no data reuse, ratio always = 1), GR-PSPO achieves similar performance but improves the reasoning leading to clearer and more concise responses which are more logical. Compared to clipped GRPO, GR-PSPO substantially improves performance both the 0.5B and 1.5B models, with a boost of over 20% on GSM8K (39.7% vs. 17.6% for 0.5B, 59.4% vs. 37.8% for 1.5B).

Classifier-free guidance (CFG) has become the standard method for enhancing the quality of conditional diffusion models. However, employing CFG requires either training an unconditional model alongside the main diffusion model or modifying the training procedure by periodically inserting a null condition. There is also no clear extension of CFG to unconditional models. In this paper, we revisit the core principles of CFG and introduce a new method, independent condition guidance (ICG), which provides the benefits of CFG without the need for any special training procedures. Our approach streamlines the training process of conditional diffusion models and can also be applied during inference on any pre-trained conditional model. Additionally, by leveraging the time-step information encoded in all diffusion networks, we propose an extension of CFG, called time-step guidance (TSG), which can be applied to any diffusion model, including unconditional ones. Our guidance techniques are easy to implement and have the same sampling cost as CFG. Through extensive experiments, we demonstrate that ICG matches the performance of standard CFG across various conditional diffusion models. Moreover, we show that TSG improves generation quality in a manner similar to CFG, without relying on any conditional information.

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.

Two major sources of training data exist for post-training modern language models: online (model-generated rollouts) data, and offline (human or other-model demonstrations) data. These two types of data are typically used by approaches like Reinforcement Learning (RL) and Supervised Fine-Tuning (SFT), respectively. In this paper, we show that these approaches are not in contradiction, but are instances of a single optimization process. We derive a Unified Policy Gradient Estimator, and present the calculations of a wide spectrum of post-training approaches as the gradient of a common objective under different data distribution assumptions and various bias-variance tradeoffs. The gradient estimator is constructed with four interchangeable parts: stabilization mask, reference policy denominator, advantage estimate, and likelihood gradient. Motivated by our theoretical findings, we propose Hybrid Post-Training (HPT), an algorithm that dynamically selects different training signals. HPT is designed to yield both effective exploitation of demonstration and stable exploration without sacrificing learned reasoning patterns. We provide extensive experiments and ablation studies to verify the effectiveness of our unified theoretical framework and HPT. Across six mathematical reasoning benchmarks and two out-of-distribution suites, HPT consistently surpasses strong baselines across models of varying scales and families.

Diffusion models have emerged as a powerful tool rivaling GANs in generating high-quality samples with improved fidelity, flexibility, and robustness. A key component of these models is to learn the score function through score matching. Despite empirical success on various tasks, it remains unclear whether gradient-based algorithms can learn the score function with a provable accuracy. As a first step toward answering this question, this paper establishes a mathematical framework for analyzing score estimation using neural networks trained by gradient descent. Our analysis covers both the optimization and the generalization aspects of the learning procedure. In particular, we propose a parametric form to formulate the denoising score-matching problem as a regression with noisy labels. Compared to the standard supervised learning setup, the score-matching problem introduces distinct challenges, including unbounded input, vector-valued output, and an additional time variable, preventing existing techniques from being applied directly. In this paper, we show that with proper designs, the evolution of neural networks during training can be accurately modeled by a series of kernel regression tasks. Furthermore, by applying an early-stopping rule for gradient descent and leveraging recent developments in neural tangent kernels, we establish the first generalization error (sample complexity) bounds for learning the score function with neural networks, despite the presence of noise in the observations. Our analysis is grounded in a novel parametric form of the neural network and an innovative connection between score matching and regression analysis, facilitating the application of advanced statistical and optimization techniques.

Label smoothing regularization (LSR) has a great success in training deep neural networks by stochastic algorithms such as stochastic gradient descent and its variants. However, the theoretical understanding of its power from the view of optimization is still rare. This study opens the door to a deep understanding of LSR by initiating the analysis. In this paper, we analyze the convergence behaviors of stochastic gradient descent with label smoothing regularization for solving non-convex problems and show that an appropriate LSR can help to speed up the convergence by reducing the variance. More interestingly, we proposed a simple yet effective strategy, namely Two-Stage LAbel smoothing algorithm (TSLA), that uses LSR in the early training epochs and drops it off in the later training epochs. We observe from the improved convergence result of TSLA that it benefits from LSR in the first stage and essentially converges faster in the second stage. To the best of our knowledge, this is the first work for understanding the power of LSR via establishing convergence complexity of stochastic methods with LSR in non-convex optimization. We empirically demonstrate the effectiveness of the proposed method in comparison with baselines on training ResNet models over benchmark data sets.

Most of the existing Out-Of-Distribution (OOD) detection algorithms depend on single input source: the feature, the logit, or the softmax probability. However, the immense diversity of the OOD examples makes such methods fragile. There are OOD samples that are easy to identify in the feature space while hard to distinguish in the logit space and vice versa. Motivated by this observation, we propose a novel OOD scoring method named Virtual-logit Matching (ViM), which combines the class-agnostic score from feature space and the In-Distribution (ID) class-dependent logits. Specifically, an additional logit representing the virtual OOD class is generated from the residual of the feature against the principal space, and then matched with the original logits by a constant scaling. The probability of this virtual logit after softmax is the indicator of OOD-ness. To facilitate the evaluation of large-scale OOD detection in academia, we create a new OOD dataset for ImageNet-1K, which is human-annotated and is 8.8x the size of existing datasets. We conducted extensive experiments, including CNNs and vision transformers, to demonstrate the effectiveness of the proposed ViM score. In particular, using the BiT-S model, our method gets an average AUROC 90.91% on four difficult OOD benchmarks, which is 4% ahead of the best baseline. Code and dataset are available at https://github.com/haoqiwang/vim.

Stochastic neurons and hard non-linearities can be useful for a number of reasons in deep learning models, but in many cases they pose a challenging problem: how to estimate the gradient of a loss function with respect to the input of such stochastic or non-smooth neurons? I.e., can we "back-propagate" through these stochastic neurons? We examine this question, existing approaches, and compare four families of solutions, applicable in different settings. One of them is the minimum variance unbiased gradient estimator for stochatic binary neurons (a special case of the REINFORCE algorithm). A second approach, introduced here, decomposes the operation of a binary stochastic neuron into a stochastic binary part and a smooth differentiable part, which approximates the expected effect of the pure stochatic binary neuron to first order. A third approach involves the injection of additive or multiplicative noise in a computational graph that is otherwise differentiable. A fourth approach heuristically copies the gradient with respect to the stochastic output directly as an estimator of the gradient with respect to the sigmoid argument (we call this the straight-through estimator). To explore a context where these estimators are useful, we consider a small-scale version of {\em conditional computation}, where sparse stochastic units form a distributed representation of gaters that can turn off in combinatorially many ways large chunks of the computation performed in the rest of the neural network. In this case, it is important that the gating units produce an actual 0 most of the time. The resulting sparsity can be potentially be exploited to greatly reduce the computational cost of large deep networks for which conditional computation would be useful.

Learning models with categorical variables requires optimizing expectations over discrete distributions, a setting in which stochastic gradient-based optimization is challenging due to the non-differentiability of categorical sampling. A common workaround is to replace the discrete distribution with a continuous relaxation, yielding a smooth surrogate that admits reparameterized gradient estimates via the reparameterization trick. Building on this idea, we introduce ReDGE, a novel and efficient diffusion-based soft reparameterization method for categorical distributions. Our approach defines a flexible class of gradient estimators that includes the Straight-Through estimator as a special case. Experiments spanning latent variable models and inference-time reward guidance in discrete diffusion models demonstrate that ReDGE consistently matches or outperforms existing gradient-based methods. The code will be made available at https://github.com/samsongourevitch/redge.

In this study, we investigate the DIstribution Correction Estimation (DICE) methods, an important line of work in offline reinforcement learning (RL) and imitation learning (IL). DICE-based methods impose state-action-level behavior constraint, which is an ideal choice for offline learning. However, they typically perform much worse than current state-of-the-art (SOTA) methods that solely use action-level behavior constraint. After revisiting DICE-based methods, we find there exist two gradient terms when learning the value function using true-gradient update: forward gradient (taken on the current state) and backward gradient (taken on the next state). Using forward gradient bears a large similarity to many offline RL methods, and thus can be regarded as applying action-level constraint. However, directly adding the backward gradient may degenerate or cancel out its effect if these two gradients have conflicting directions. To resolve this issue, we propose a simple yet effective modification that projects the backward gradient onto the normal plane of the forward gradient, resulting in an orthogonal-gradient update, a new learning rule for DICE-based methods. We conduct thorough theoretical analyses and find that the projected backward gradient brings state-level behavior regularization, which reveals the mystery of DICE-based methods: the value learning objective does try to impose state-action-level constraint, but needs to be used in a corrected way. Through toy examples and extensive experiments on complex offline RL and IL tasks, we demonstrate that DICE-based methods using orthogonal-gradient updates (O-DICE) achieve SOTA performance and great robustness.

Model-agnostic meta-reinforcement learning requires estimating the Hessian matrix of value functions. This is challenging from an implementation perspective, as repeatedly differentiating policy gradient estimates may lead to biased Hessian estimates. In this work, we provide a unifying framework for estimating higher-order derivatives of value functions, based on off-policy evaluation. Our framework interprets a number of prior approaches as special cases and elucidates the bias and variance trade-off of Hessian estimates. This framework also opens the door to a new family of estimates, which can be easily implemented with auto-differentiation libraries, and lead to performance gains in practice.

Understanding and analyzing markets is crucial, yet analytical equilibrium solutions remain largely infeasible. Recent breakthroughs in equilibrium computation rely on zeroth-order policy gradient estimation. These approaches commonly suffer from high variance and are computationally expensive. The use of fully differentiable simulators would enable more efficient gradient estimation. However, the discrete allocation of goods in economic simulations is a non-differentiable operation. This renders the first-order Monte Carlo gradient estimator inapplicable and the learning feedback systematically misleading. We propose a novel smoothing technique that creates a surrogate market game, in which first-order methods can be applied. We provide theoretical bounds on the resulting bias which justifies solving the smoothed game instead. These bounds also allow choosing the smoothing strength a priori such that the resulting estimate has low variance. Furthermore, we validate our approach via numerous empirical experiments. Our method theoretically and empirically outperforms zeroth-order methods in approximation quality and computational efficiency.

The deep learning recipe of casting real-world problems as mathematical optimisation and tackling the optimisation by training deep neural networks using gradient-based optimisation has undoubtedly proven to be a fruitful one. The understanding behind why deep learning works, however, has lagged behind its practical significance. We aim to make steps towards an improved understanding of deep learning with a focus on optimisation and model regularisation. We start by investigating gradient descent (GD), a discrete-time algorithm at the basis of most popular deep learning optimisation algorithms. Understanding the dynamics of GD has been hindered by the presence of discretisation drift, the numerical integration error between GD and its often studied continuous-time counterpart, the negative gradient flow (NGF). To add to the toolkit available to study GD, we derive novel continuous-time flows that account for discretisation drift. Unlike the NGF, these new flows can be used to describe learning rate specific behaviours of GD, such as training instabilities observed in supervised learning and two-player games. We then translate insights from continuous time into mitigation strategies for unstable GD dynamics, by constructing novel learning rate schedules and regularisers that do not require additional hyperparameters. Like optimisation, smoothness regularisation is another pillar of deep learning's success with wide use in supervised learning and generative modelling. Despite their individual significance, the interactions between smoothness regularisation and optimisation have yet to be explored. We find that smoothness regularisation affects optimisation across multiple deep learning domains, and that incorporating smoothness regularisation in reinforcement learning leads to a performance boost that can be recovered using adaptions to optimisation methods.

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.

One puzzling artifact in machine learning dubbed grokking is where delayed generalization is achieved tenfolds of iterations after near perfect overfitting to the training data. Focusing on the long delay itself on behalf of machine learning practitioners, our goal is to accelerate generalization of a model under grokking phenomenon. By regarding a series of gradients of a parameter over training iterations as a random signal over time, we can spectrally decompose the parameter trajectories under gradient descent into two components: the fast-varying, overfitting-yielding component and the slow-varying, generalization-inducing component. This analysis allows us to accelerate the grokking phenomenon more than times 50 with only a few lines of code that amplifies the slow-varying components of gradients. The experiments show that our algorithm applies to diverse tasks involving images, languages, and graphs, enabling practical availability of this peculiar artifact of sudden generalization. Our code is available at https://github.com/ironjr/grokfast.

When trying to gain better visibility into a machine learning model in order to understand and mitigate the associated risks, a potentially valuable source of evidence is: which training examples most contribute to a given behavior? Influence functions aim to answer a counterfactual: how would the model's parameters (and hence its outputs) change if a given sequence were added to the training set? While influence functions have produced insights for small models, they are difficult to scale to large language models (LLMs) due to the difficulty of computing an inverse-Hessian-vector product (IHVP). We use the Eigenvalue-corrected Kronecker-Factored Approximate Curvature (EK-FAC) approximation to scale influence functions up to LLMs with up to 52 billion parameters. In our experiments, EK-FAC achieves similar accuracy to traditional influence function estimators despite the IHVP computation being orders of magnitude faster. We investigate two algorithmic techniques to reduce the cost of computing gradients of candidate training sequences: TF-IDF filtering and query batching. We use influence functions to investigate the generalization patterns of LLMs, including the sparsity of the influence patterns, increasing abstraction with scale, math and programming abilities, cross-lingual generalization, and role-playing behavior. Despite many apparently sophisticated forms of generalization, we identify a surprising limitation: influences decay to near-zero when the order of key phrases is flipped. Overall, influence functions give us a powerful new tool for studying the generalization properties of LLMs.

Online reinforcement learning (RL) has been central to post-training language models, but its extension to diffusion models remains challenging due to intractable likelihoods. Recent works discretize the reverse sampling process to enable GRPO-style training, yet they inherit fundamental drawbacks, including solver restrictions, forward-reverse inconsistency, and complicated integration with classifier-free guidance (CFG). We introduce Diffusion Negative-aware FineTuning (DiffusionNFT), a new online RL paradigm that optimizes diffusion models directly on the forward process via flow matching. DiffusionNFT contrasts positive and negative generations to define an implicit policy improvement direction, naturally incorporating reinforcement signals into the supervised learning objective. This formulation enables training with arbitrary black-box solvers, eliminates the need for likelihood estimation, and requires only clean images rather than sampling trajectories for policy optimization. DiffusionNFT is up to 25times more efficient than FlowGRPO in head-to-head comparisons, while being CFG-free. For instance, DiffusionNFT improves the GenEval score from 0.24 to 0.98 within 1k steps, while FlowGRPO achieves 0.95 with over 5k steps and additional CFG employment. By leveraging multiple reward models, DiffusionNFT significantly boosts the performance of SD3.5-Medium in every benchmark tested.

Recent advancements in Large Reasoning Models (LRMs), exemplified by DeepSeek-R1, have underscored the potential of scaling inference-time compute through Group Relative Policy Optimization (GRPO). However, GRPO frequently suffers from gradient signal attenuation when encountering problems that are either too trivial or overly complex. In these scenarios, the disappearance of inter-group advantages makes the gradient signal susceptible to noise, thereby jeopardizing convergence stability. While variants like DAPO attempt to rectify gradient vanishing, they do not alleviate the substantial computational overhead incurred by exhaustive rollouts on low-utility samples. In this paper, we propose Difficulty-Estimated Policy Optimization (DEPO), a novel framework designed to optimize the efficiency and robustness of reasoning alignment. DEPO integrates an online Difficulty Estimator that dynamically assesses and filters training data before the rollout phase. This mechanism ensures that computational resources are prioritized for samples with high learning potential. Empirical results demonstrate that DEPO achieves up to a 2x reduction in rollout costs without compromising model performance. Our approach significantly lowers the computational barrier for training high-performance reasoning models, offering a more sustainable path for reasoning scaling. Code and data will be released upon acceptance.

Real-life applications of deep neural networks are hindered by their unsteady predictions when faced with noisy inputs and adversarial attacks. The certified radius in this context is a crucial indicator of the robustness of models. However how to design an efficient classifier with an associated certified radius? Randomized smoothing provides a promising framework by relying on noise injection into the inputs to obtain a smoothed and robust classifier. In this paper, we first show that the variance introduced by the Monte-Carlo sampling in the randomized smoothing procedure estimate closely interacts with two other important properties of the classifier, i.e. its Lipschitz constant and margin. More precisely, our work emphasizes the dual impact of the Lipschitz constant of the base classifier, on both the smoothed classifier and the empirical variance. To increase the certified robust radius, we introduce a different way to convert logits to probability vectors for the base classifier to leverage the variance-margin trade-off. We leverage the use of Bernstein's concentration inequality along with enhanced Lipschitz bounds for randomized smoothing. Experimental results show a significant improvement in certified accuracy compared to current state-of-the-art methods. Our novel certification procedure allows us to use pre-trained models with randomized smoothing, effectively improving the current certification radius in a zero-shot manner.

Knowledge Distillation (KD) uses the teacher's prediction logits as soft labels to guide the student, while self-KD does not need a real teacher to require the soft labels. This work unifies the formulations of the two tasks by decomposing and reorganizing the generic KD loss into a Normalized KD (NKD) loss and customized soft labels for both target class (image's category) and non-target classes named Universal Self-Knowledge Distillation (USKD). We decompose the KD loss and find the non-target loss from it forces the student's non-target logits to match the teacher's, but the sum of the two non-target logits is different, preventing them from being identical. NKD normalizes the non-target logits to equalize their sum. It can be generally used for KD and self-KD to better use the soft labels for distillation loss. USKD generates customized soft labels for both target and non-target classes without a teacher. It smooths the target logit of the student as the soft target label and uses the rank of the intermediate feature to generate the soft non-target labels with Zipf's law. For KD with teachers, our NKD achieves state-of-the-art performance on CIFAR-100 and ImageNet datasets, boosting the ImageNet Top-1 accuracy of ResNet18 from 69.90% to 71.96% with a ResNet-34 teacher. For self-KD without teachers, USKD is the first self-KD method that can be effectively applied to both CNN and ViT models with negligible additional time and memory cost, resulting in new state-of-the-art results, such as 1.17% and 0.55% accuracy gains on ImageNet for MobileNet and DeiT-Tiny, respectively. Our codes are available at https://github.com/yzd-v/cls_KD.

Off-policy learning (OPL) aims at finding improved policies from logged bandit data, often by minimizing the inverse propensity scoring (IPS) estimator of the risk. In this work, we investigate a smooth regularization for IPS, for which we derive a two-sided PAC-Bayes generalization bound. The bound is tractable, scalable, interpretable and provides learning certificates. In particular, it is also valid for standard IPS without making the assumption that the importance weights are bounded. We demonstrate the relevance of our approach and its favorable performance through a set of learning tasks. Since our bound holds for standard IPS, we are able to provide insight into when regularizing IPS is useful. Namely, we identify cases where regularization might not be needed. This goes against the belief that, in practice, clipped IPS often enjoys favorable performance than standard IPS in OPL.

This paper presents Model-guidance (MG), a novel objective for training diffusion model that addresses and removes of the commonly used Classifier-free guidance (CFG). Our innovative approach transcends the standard modeling of solely data distribution to incorporating the posterior probability of conditions. The proposed technique originates from the idea of CFG and is easy yet effective, making it a plug-and-play module for existing models. Our method significantly accelerates the training process, doubles the inference speed, and achieve exceptional quality that parallel and even surpass concurrent diffusion models with CFG. Extensive experiments demonstrate the effectiveness, efficiency, scalability on different models and datasets. Finally, we establish state-of-the-art performance on ImageNet 256 benchmarks with an FID of 1.34. Our code is available at https://github.com/tzco/Diffusion-wo-CFG.

Effective regularization techniques are highly desired in deep learning for alleviating overfitting and improving generalization. This work proposes a new regularization scheme, based on the understanding that the flat local minima of the empirical risk cause the model to generalize better. This scheme is referred to as adversarial model perturbation (AMP), where instead of directly minimizing the empirical risk, an alternative "AMP loss" is minimized via SGD. Specifically, the AMP loss is obtained from the empirical risk by applying the "worst" norm-bounded perturbation on each point in the parameter space. Comparing with most existing regularization schemes, AMP has strong theoretical justifications, in that minimizing the AMP loss can be shown theoretically to favour flat local minima of the empirical risk. Extensive experiments on various modern deep architectures establish AMP as a new state of the art among regularization schemes. Our code is available at https://github.com/hiyouga/AMP-Regularizer.

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 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.

In this paper, we study the implicit regularization of stochastic gradient descent (SGD) through the lens of {\em dynamical stability} (Wu et al., 2018). We start by revising existing stability analyses of SGD, showing how the Frobenius norm and trace of Hessian relate to different notions of stability. Notably, if a global minimum is linearly stable for SGD, then the trace of Hessian must be less than or equal to 2/eta, where eta denotes the learning rate. By contrast, for gradient descent (GD), the stability imposes a similar constraint but only on the largest eigenvalue of Hessian. We then turn to analyze the generalization properties of these stable minima, focusing specifically on two-layer ReLU networks and diagonal linear networks. Notably, we establish the {\em equivalence} between these metrics of sharpness and certain parameter norms for the two models, which allows us to show that the stable minima of SGD provably generalize well. By contrast, the stability-induced regularization of GD is provably too weak to ensure satisfactory generalization. This discrepancy provides an explanation of why SGD often generalizes better than GD. Note that the learning rate (LR) plays a pivotal role in the strength of stability-induced regularization. As the LR increases, the regularization effect becomes more pronounced, elucidating why SGD with a larger LR consistently demonstrates superior generalization capabilities. Additionally, numerical experiments are provided to support our theoretical findings.

Classifier guidance -- using the gradients of an image classifier to steer the generations of a diffusion model -- has the potential to dramatically expand the creative control over image generation and editing. However, currently classifier guidance requires either training new noise-aware models to obtain accurate gradients or using a one-step denoising approximation of the final generation, which leads to misaligned gradients and sub-optimal control. We highlight this approximation's shortcomings and propose a novel guidance method: Direct Optimization of Diffusion Latents (DOODL), which enables plug-and-play guidance by optimizing diffusion latents w.r.t. the gradients of a pre-trained classifier on the true generated pixels, using an invertible diffusion process to achieve memory-efficient backpropagation. Showcasing the potential of more precise guidance, DOODL outperforms one-step classifier guidance on computational and human evaluation metrics across different forms of guidance: using CLIP guidance to improve generations of complex prompts from DrawBench, using fine-grained visual classifiers to expand the vocabulary of Stable Diffusion, enabling image-conditioned generation with a CLIP visual encoder, and improving image aesthetics using an aesthetic scoring network. Code at https://github.com/salesforce/DOODL.

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.

The generalization and learning speed of a multi-class neural network can often be significantly improved by using soft targets that are a weighted average of the hard targets and the uniform distribution over labels. Smoothing the labels in this way prevents the network from becoming over-confident and label smoothing has been used in many state-of-the-art models, including image classification, language translation and speech recognition. Despite its widespread use, label smoothing is still poorly understood. Here we show empirically that in addition to improving generalization, label smoothing improves model calibration which can significantly improve beam-search. However, we also observe that if a teacher network is trained with label smoothing, knowledge distillation into a student network is much less effective. To explain these observations, we visualize how label smoothing changes the representations learned by the penultimate layer of the network. We show that label smoothing encourages the representations of training examples from the same class to group in tight clusters. This results in loss of information in the logits about resemblances between instances of different classes, which is necessary for distillation, but does not hurt generalization or calibration of the model's predictions.

Many optimization problems are inherently multi-objective. To address them, we formalize Jacobian descent (JD), a direct generalization of gradient descent for vector-valued functions. Each step of this algorithm relies on a Jacobian matrix consisting of one gradient per objective. The aggregator, responsible for reducing this matrix into an update vector, characterizes JD. While the multi-task learning literature already contains a variety of aggregators, they often lack some natural properties. In particular, the update should not conflict with any objective and should scale proportionally to the norm of each gradient. We propose a new aggregator specifically designed to satisfy this. Emphasizing conflict between objectives, we then highlight direct applications for our methods. Most notably, we introduce instance-wise risk minimization (IWRM), a learning paradigm in which the loss of each training example is considered a separate objective. On simple image classification tasks, IWRM exhibits promising results compared to the direct minimization of the average loss. The performance of our aggregator in those experiments also corroborates our theoretical findings. Lastly, as speed is the main limitation of JD, we provide a path towards a more efficient implementation.

Recently, pre-trained vision-language models (e.g., CLIP) have shown great potential in few-shot learning and attracted a lot of research interest. Although efforts have been made to improve few-shot ability of CLIP, key factors on the effectiveness of existing methods have not been well studied, limiting further exploration of CLIP's potential in few-shot learning. In this paper, we first introduce a unified formulation to analyze CLIP-based few-shot learning methods from a perspective of logit bias, which encourages us to learn an effective logit bias for further improving performance of CLIP-based few-shot learning methods. To this end, we disassemble three key components involved in computation of logit bias (i.e., logit features, logit predictor, and logit fusion) and empirically analyze the effect on performance of few-shot classification. Based on analysis of key components, this paper proposes a novel AMU-Tuning method to learn effective logit bias for CLIP-based few-shot classification. Specifically, our AMU-Tuning predicts logit bias by exploiting the appropriate textbf{A}uxiliary features, which are fed into an efficient feature-initialized linear classifier with textbf{M}ulti-branch training. Finally, an textbf{U}ncertainty-based fusion is developed to incorporate logit bias into CLIP for few-shot classification. The experiments are conducted on several widely used benchmarks, and the results show AMU-Tuning clearly outperforms its counterparts while achieving state-of-the-art performance of CLIP-based few-shot learning without bells and whistles.

Backpropagation, the cornerstone of deep learning, is limited to computing gradients for continuous variables. This limitation poses challenges for problems involving discrete latent variables. To address this issue, we propose a novel approach to approximate the gradient of parameters involved in generating discrete latent variables. First, we examine the widely used Straight-Through (ST) heuristic and demonstrate that it works as a first-order approximation of the gradient. Guided by our findings, we propose ReinMax, which achieves second-order accuracy by integrating Heun's method, a second-order numerical method for solving ODEs. ReinMax does not require Hessian or other second-order derivatives, thus having negligible computation overheads. Extensive experimental results on various tasks demonstrate the superiority of ReinMax over the state of the art. Implementations are released at https://github.com/microsoft/ReinMax.

Background: Deep learning models are typically trained using stochastic gradient descent or one of its variants. These methods update the weights using their gradient, estimated from a small fraction of the training data. It has been observed that when using large batch sizes there is a persistent degradation in generalization performance - known as the "generalization gap" phenomena. Identifying the origin of this gap and closing it had remained an open problem. Contributions: We examine the initial high learning rate training phase. We find that the weight distance from its initialization grows logarithmically with the number of weight updates. We therefore propose a "random walk on random landscape" statistical model which is known to exhibit similar "ultra-slow" diffusion behavior. Following this hypothesis we conducted experiments to show empirically that the "generalization gap" stems from the relatively small number of updates rather than the batch size, and can be completely eliminated by adapting the training regime used. We further investigate different techniques to train models in the large-batch regime and present a novel algorithm named "Ghost Batch Normalization" which enables significant decrease in the generalization gap without increasing the number of updates. To validate our findings we conduct several additional experiments on MNIST, CIFAR-10, CIFAR-100 and ImageNet. Finally, we reassess common practices and beliefs concerning training of deep models and suggest they may not be optimal to achieve good generalization.

Neural networks trained by gradient descent (GD) have exhibited a number of surprising generalization behaviors. First, they can achieve a perfect fit to noisy training data and still generalize near-optimally, showing that overfitting can sometimes be benign. Second, they can undergo a period of classical, harmful overfitting -- achieving a perfect fit to training data with near-random performance on test data -- before transitioning ("grokking") to near-optimal generalization later in training. In this work, we show that both of these phenomena provably occur in two-layer ReLU networks trained by GD on XOR cluster data where a constant fraction of the training labels are flipped. In this setting, we show that after the first step of GD, the network achieves 100% training accuracy, perfectly fitting the noisy labels in the training data, but achieves near-random test accuracy. At a later training step, the network achieves near-optimal test accuracy while still fitting the random labels in the training data, exhibiting a "grokking" phenomenon. This provides the first theoretical result of benign overfitting in neural network classification when the data distribution is not linearly separable. Our proofs rely on analyzing the feature learning process under GD, which reveals that the network implements a non-generalizable linear classifier after one step and gradually learns generalizable features in later steps.

Large reasoning models (LRMs) generate intermediate reasoning traces before producing final answers, yielding strong gains on multi-step and mathematical tasks. Yet aligning LRMs with human preferences, a crucial prerequisite for model deployment, remains underexplored. The statistically correct objective for preference alignment requires marginalizing over reasoning traces, but this computation is intractable in practice. A common workaround optimizes a single sampled trajectory, which introduces substantial gradient variance from stochastic trace sampling. To address this challenge, we frame preference optimization for LRMs through the lens of the bias--variance trade-off and propose Bias--Variance Optimized Preference Optimization (BVPO), a simple, drop-in method that mixes two gradient estimators: a high-variance trace-based estimator and a low-variance empty-trace estimator obtained by disabling reasoning trace generation. Our theory shows that BVPO strictly reduces trace-induced variance for any nontrivial mixture, provides a closed-form choice of the mixing weight that minimizes mean-squared error relative to the true marginal gradient, and under standard smoothness and step-size conditions, tightens classical convergence bounds for stochastic gradient descent. Empirically, BVPO improves alignment over the best baseline by up to 7.8 points on AlpacaEval~2 and 6.8 points on Arena-Hard. Despite being trained only on general conversational data, BVPO also boosts reasoning performance for base models by up to 4.0 points on the average of six math reasoning benchmarks. These results identify variance from trace sampling as a key bottleneck and demonstrate that directly optimizing the bias--variance trade-off yields more stable training and stronger overall performance.

While previous distribution shift detection approaches can identify if a shift has occurred, these approaches cannot localize which specific features have caused a distribution shift -- a critical step in diagnosing or fixing any underlying issue. For example, in military sensor networks, users will want to detect when one or more of the sensors has been compromised, and critically, they will want to know which specific sensors might be compromised. Thus, we first define a formalization of this problem as multiple conditional distribution hypothesis tests and propose both non-parametric and parametric statistical tests. For both efficiency and flexibility, we then propose to use a test statistic based on the density model score function (i.e. gradient with respect to the input) -- which can easily compute test statistics for all dimensions in a single forward and backward pass. Any density model could be used for computing the necessary statistics including deep density models such as normalizing flows or autoregressive models. We additionally develop methods for identifying when and where a shift occurs in multivariate time-series data and show results for multiple scenarios using realistic attack models on both simulated and real world data.

Diffusion models have demonstrated remarkable capabilities in generating high-quality samples and enhancing performance across diverse domains through Classifier-Free Guidance (CFG). However, the quality of generated samples is highly sensitive to the selection of the guidance weight. In this work, we identify a critical ``training-inference gap'' and we argue that it is the presence of this gap that undermines the performance of conditional generation and renders outputs highly sensitive to the guidance weight. We quantify this gap by measuring the accumulated error during the inference stage and establish a correlation between the selection of guidance weight and minimizing this gap. Furthermore, to mitigate this gap, we propose DiffIER, an optimization-based method for high-quality generation. We demonstrate that the accumulated error can be effectively reduced by an iterative error minimization at each step during inference. By introducing this novel plug-and-play optimization framework, we enable the optimization of errors at every single inference step and enhance generation quality. Empirical results demonstrate that our proposed method outperforms baseline approaches in conditional generation tasks. Furthermore, the method achieves consistent success in text-to-image generation, image super-resolution, and text-to-speech generation, underscoring its versatility and potential for broad applications in future research.

A key challenge for the machine learning community is to understand and accelerate the training dynamics of deep networks that lead to delayed generalisation and emergent robustness to input perturbations, also known as grokking. Prior work has associated phenomena like delayed generalisation with the transition of a deep network from a linear to a feature learning regime, and emergent robustness with changes to the network's functional geometry, in particular the arrangement of the so-called linear regions in deep networks employing continuous piecewise affine nonlinearities. Here, we explain how grokking is realised in the Jacobian of a deep network and demonstrate that aligning a network's Jacobians with the training data (in the sense of cosine similarity) ensures grokking under a low-rank Jacobian assumption. Our results provide a strong theoretical motivation for the use of Jacobian regularisation in optimizing deep networks -- a method we introduce as GrokAlign -- which we show empirically to induce grokking much sooner than more conventional regularizers like weight decay. Moreover, we introduce centroid alignment as a tractable and interpretable simplification of Jacobian alignment that effectively identifies and tracks the stages of deep network training dynamics. Accompanying webpage (https://thomaswalker1.github.io/blog/grokalign.html) and code (https://github.com/ThomasWalker1/grokalign).

In node classification using graph neural networks (GNNs), a typical model generates logits for different class labels at each node. A softmax layer often outputs a label prediction based on the largest logit. We demonstrate that it is possible to infer hidden graph structural information from the dataset using these logits. We introduce the key notion of label non-uniformity, which is derived from the Wasserstein distance between the softmax distribution of the logits and the uniform distribution. We demonstrate that nodes with small label non-uniformity are harder to classify correctly. We theoretically analyze how the label non-uniformity varies across the graph, which provides insights into boosting the model performance: increasing training samples with high non-uniformity or dropping edges to reduce the maximal cut size of the node set of small non-uniformity. These mechanisms can be easily added to a base GNN model. Experimental results demonstrate that our approach improves the performance of many benchmark base models.

In this paper, we propose new randomized algorithms for estimating the two-to-infinity and one-to-two norms in a matrix-free setting, using only matrix-vector multiplications. Our methods are based on appropriate modifications of Hutchinson's diagonal estimator and its Hutch++ version. We provide oracle complexity bounds for both modifications. We further illustrate the practical utility of our algorithms for Jacobian-based regularization in deep neural network training on image classification tasks. We also demonstrate that our methodology can be applied to mitigate the effect of adversarial attacks in the domain of recommender systems.

Classifier-free guidance (CFG) is a widely used technique for controllable generation in diffusion and flow-based models. Despite its empirical success, CFG relies on a heuristic linear extrapolation that is often sensitive to the guidance scale. In this work, we provide a principled interpretation of CFG through the lens of optimization. We demonstrate that the velocity field in flow matching corresponds to the gradient of a sequence of smoothed distance functions, which guides latent variables toward the scaled target image set. This perspective reveals that the standard CFG formulation is an approximation of this gradient, where the prediction gap, the discrepancy between conditional and unconditional outputs, governs guidance sensitivity. Leveraging this insight, we reformulate the CFG sampling as a homotopy optimization with a manifold constraint. This formulation necessitates a manifold projection step, which we implement via an incremental gradient descent scheme during sampling. To improve computational efficiency and stability, we further enhance this iterative process with Anderson Acceleration without requiring additional model evaluations. Our proposed methods are training-free and consistently refine generation fidelity, prompt alignment, and robustness to the guidance scale. We validate their effectiveness across diverse benchmarks, demonstrating significant improvements on large-scale models such as DiT-XL-2-256, Flux, and Stable Diffusion 3.5.

First-order optimization (FOO) algorithms are pivotal in numerous computational domains such as machine learning and signal denoising. However, their application to complex tasks like neural network training often entails significant inefficiencies due to the need for many sequential iterations for convergence. In response, we introduce first-order optimization expedited with approximately parallelized iterations (OptEx), the first framework that enhances the efficiency of FOO by leveraging parallel computing to mitigate its iterative bottleneck. OptEx employs kernelized gradient estimation to make use of gradient history for future gradient prediction, enabling parallelization of iterations -- a strategy once considered impractical because of the inherent iterative dependency in FOO. We provide theoretical guarantees for the reliability of our kernelized gradient estimation and the iteration complexity of SGD-based OptEx, confirming that estimation errors diminish to zero as historical gradients accumulate and that SGD-based OptEx enjoys an effective acceleration rate of Omega(N) over standard SGD given parallelism of N. We also use extensive empirical studies, including synthetic functions, reinforcement learning tasks, and neural network training across various datasets, to underscore the substantial efficiency improvements achieved by OptEx.

Stochastically Extended Adversarial (SEA) model is introduced by Sachs et al. [2022] as an interpolation between stochastic and adversarial online convex optimization. Under the smoothness condition, they demonstrate that the expected regret of optimistic follow-the-regularized-leader (FTRL) depends on the cumulative stochastic variance sigma_{1:T}^2 and the cumulative adversarial variation Sigma_{1:T}^2 for convex functions. They also provide a slightly weaker bound based on the maximal stochastic variance sigma_{max}^2 and the maximal adversarial variation Sigma_{max}^2 for strongly convex functions. Inspired by their work, we investigate the theoretical guarantees of optimistic online mirror descent (OMD) for the SEA model. For convex and smooth functions, we obtain the same O(sigma_{1:T^2}+Sigma_{1:T^2}) regret bound, without the convexity requirement of individual functions. For strongly convex and smooth functions, we establish an O(min{log (sigma_{1:T}^2+Sigma_{1:T}^2), (sigma_{max}^2 + Sigma_{max}^2) log T}) bound, better than their O((sigma_{max}^2 + Sigma_{max}^2) log T) bound. For exp-concave and smooth functions, we achieve a new O(dlog(sigma_{1:T}^2+Sigma_{1:T}^2)) bound. Owing to the OMD framework, we can further extend our result to obtain dynamic regret guarantees, which are more favorable in non-stationary online scenarios. The attained results allow us to recover excess risk bounds of the stochastic setting and regret bounds of the adversarial setting, and derive new guarantees for many intermediate scenarios.

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.

While classifier-free guidance (CFG) is essential for conditional diffusion models, it doubles the number of neural function evaluations (NFEs) per inference step. To mitigate this inefficiency, we introduce adapter guidance distillation (AGD), a novel approach that simulates CFG in a single forward pass. AGD leverages lightweight adapters to approximate CFG, effectively doubling the sampling speed while maintaining or even improving sample quality. Unlike prior guidance distillation methods that tune the entire model, AGD keeps the base model frozen and only trains minimal additional parameters (sim2%) to significantly reduce the resource requirement of the distillation phase. Additionally, this approach preserves the original model weights and enables the adapters to be seamlessly combined with other checkpoints derived from the same base model. We also address a key mismatch between training and inference in existing guidance distillation methods by training on CFG-guided trajectories instead of standard diffusion trajectories. Through extensive experiments, we show that AGD achieves comparable or superior FID to CFG across multiple architectures with only half the NFEs. Notably, our method enables the distillation of large models (sim2.6B parameters) on a single consumer GPU with 24 GB of VRAM, making it more accessible than previous approaches that require multiple high-end GPUs. We will publicly release the implementation of our method.

Reliable out-of-distribution (OOD) detection is fundamental to implementing safer modern machine learning (ML) systems. In this paper, we introduce Igeood, an effective method for detecting OOD samples. Igeood applies to any pre-trained neural network, works under various degrees of access to the ML model, does not require OOD samples or assumptions on the OOD data but can also benefit (if available) from OOD samples. By building on the geodesic (Fisher-Rao) distance between the underlying data distributions, our discriminator can combine confidence scores from the logits outputs and the learned features of a deep neural network. Empirically, we show that Igeood outperforms competing state-of-the-art methods on a variety of network architectures and datasets.

Diffusion models are powerful generative models that allow for precise control over the characteristics of the generated samples. While these diffusion models trained on large datasets have achieved success, there is often a need to introduce additional controls in downstream fine-tuning processes, treating these powerful models as pre-trained diffusion models. This work presents a novel method based on reinforcement learning (RL) to add such controls using an offline dataset comprising inputs and labels. We formulate this task as an RL problem, with the classifier learned from the offline dataset and the KL divergence against pre-trained models serving as the reward functions. Our method, CTRL (Conditioning pre-Trained diffusion models with Reinforcement Learning), produces soft-optimal policies that maximize the abovementioned reward functions. We formally demonstrate that our method enables sampling from the conditional distribution with additional controls during inference. Our RL-based approach offers several advantages over existing methods. Compared to classifier-free guidance, it improves sample efficiency and can greatly simplify dataset construction by leveraging conditional independence between the inputs and additional controls. Additionally, unlike classifier guidance, it eliminates the need to train classifiers from intermediate states to additional controls. The code is available at https://github.com/zhaoyl18/CTRL.

Classifier-Free Guidance (CFG) enhances the quality and condition adherence of text-to-image diffusion models. It operates by combining the conditional and unconditional predictions using a fixed weight. However, recent works vary the weights throughout the diffusion process, reporting superior results but without providing any rationale or analysis. By conducting comprehensive experiments, this paper provides insights into CFG weight schedulers. Our findings suggest that simple, monotonically increasing weight schedulers consistently lead to improved performances, requiring merely a single line of code. In addition, more complex parametrized schedulers can be optimized for further improvement, but do not generalize across different models and tasks.