NeurIPS 2025 Papers

Adversarial training has emerged as a key technique to enhance model robustness against adversarial input perturbations. Many of the existing methods rely on computationally expensive min-max problems that limit their application in practice. We propose a novel formulation of adversarial training in reproducing kernel Hilbert spaces, shifting from input to feature-space perturbations. This reformulation enables the exact solution of inner maximization and efficient optimization. It also provides a regularized estimator that naturally adapts to the noise level and the smoothness of the underlying function. We establish conditions under which the feature-perturbed formulation is a relaxation of the original problem and propose an efficient optimization algorithm based on iterative kernel ridge regression. We provide generalization bounds that help to understand the properties of the method. We also extend the formulation to multiple kernel learning. Empirical evaluation shows good performance in both clean and adversarial settings.

Selecting artificial intelligence (AI) models, such as large language models (LLMs), from multiple candidates requires accurate performance estimation. This is ideally achieved through empirical evaluations involving abundant real-world data. However, such evaluations are costly and impractical at scale. To address this challenge, autoevaluation methods leverage synthetic data produced by automated evaluators, such as LLMs-as-judges, reducing variance but potentially introducing bias. Recent approaches have employed semi-supervised prediction-powered inference ($\texttt{PPI}$) to correct for the bias of autoevaluators. However, the use of autoevaluators may lead in practice to a degradation in sample efficiency compared to conventional methods using only real-world data. In this paper, we propose $\texttt{R-AutoEval+}$, a novel framework that provides finite-sample reliability guarantees on the model evaluation, while also ensuring an enhanced (or at least no worse) sample efficiency compared to conventional methods. The key innovation of $\texttt{R-AutoEval+}$ is an adaptive construction of the model evaluation variable, which dynamically tunes its reliance on synthetic data, reverting to conventional methods when the autoevaluator is insufficiently accurate. Experiments on the use of LLMs-as-judges for the optimization of quantization settings for the weights of an LLM, for prompt design in LLMs, and for test-time reasoning budget allocation in LLMs confirm the reliability and efficiency of $\texttt{R-AutoEval+}$.

Gradient smoothing is an efficient approach to reducing noise in gradient-based model explanation methods. SmoothGrad adds Gaussian noise to mitigate much of this noise. However, the crucial hyperparameter in this method, the variance $\sigma$ of the Gaussian noise, is often set manually or determined using a heuristic approach. This results in the smoothed gradients containing extra noise introduced by the smoothing process. In this paper, we aim to analyze the noise and its connection to the out-of-range sampling in the smoothing process of SmoothGrad. Based on this insight, we propose AdaptGrad, an adaptive gradient smoothing method that controls out-of-range sampling to minimize noise. Comprehensive experiments, both qualitative and quantitative, demonstrate that AdaptGrad could effectively reduce almost all the noise in vanilla gradients compared to baseline methods. AdaptGrad is simple and universal, making it a practical solution to enhance gradient-based interpretability methods to achieve clearer visualization.

We study online adversarial regression with convex losses against a rich class of continuous yet highly irregular competitor functions,% prediction rules, modeled by Besov spaces $B_{pq}^s$ with general parameters $1 \leq p,q \leq \infty$ and smoothness $s > \tfrac{d}{p}$. We introduce an adaptive wavelet-based algorithm that performs sequential prediction without prior knowledge of $(s,p,q)$, and establish minimax-optimal regret bounds against any comparator in $B_{pq}^s$. We further design a locally adaptive extension capable of sequentially adapting to spatially inhomogeneous smoothness. This adaptive mechanism adjusts the resolution of the predictions over both time and space, yielding refined regret bounds in terms of local regularity. Consequently, in heterogeneous environments, our adaptive guarantees can significantly surpass those obtained by standard global methods.

We study the problem of minimizing the sum of a smooth function and a nonsmooth convex regularizer over a compact Riemannian submanifold embedded in Euclidean space. By introducing an auxiliary splitting variable, we propose an adaptive Riemannian alternating direction method of multipliers (ARADMM), which, for the first time, achieves convergence without requiring smoothing of the nonsmooth term. In contrast to conventional Riemannian ADMM methods that require exactly solving a nested subproblem at each iteration, our approach involves only one Riemannian gradient evaluation and one proximal update per iteration. Through careful and adaptive coordination of the stepsizes and penalty parameters, we establish an optimal iteration complexity of order $\mathcal{O}(\epsilon^{-3})$ for finding an $\epsilon$-approximate KKT point, matching the complexity of existing smoothing technique-based Riemannian ADMM methods. Extensive numerical experiments on sparse PCA and robust subspace recovery demonstrate that our ARADMM consistently outperforms state-of-the-art Riemannian ADMM variants in convergence speed and solution quality.

Multi-arm bandit experimental designs are increasingly being adopted over standard randomized trials due to their potential to improve outcomes for study participants, enable faster identification of the best-performing options, and/or enhance the precision of estimating key parameters. Current approaches for inference after adaptive sampling either rely on asymptotic normality under restricted experiment designs or underpowered martingale concentration inequalities that lead to weak power in practice. To bypass these limitations, we propose a simulation-based approach for conducting hypothesis tests and constructing confidence intervals for arm specific means and their differences. Our simulation-based approach uses positively biased nuisances to generate additional trajectories of the experiment, which we call \textit{simulation with optimism}. Using these simulations, we characterize the distribution potentially non-normal sample mean test statistic to conduct inference. We provide guarantees for (i) asymptotic type I error control, (ii) convergence of our confidence intervals, and (iii) asymptotic strong consistency of our estimator over a wide variety of common bandit designs. Our empirical results show that our approach achieves the desired coverage while reducing confidence interval widths by up to 50\%, with drastic improvements for arms not targeted by the design.

The quadratic complexity of self-attention limits Large Language Models (LLMs) in processing long contexts, a capability vital for many advanced applications. Context compression aims to mitigate this computational barrier while preserving essential semantic information. However, existing methods often falter: explicit methods can sacrifice local detail, while implicit ones may exhibit positional biases, struggle with information degradation, or fail to capture long-range semantic dependencies. We introduce AdmTree, a novel framework for adaptive, hierarchical context compression designed with a core focus on maintaining high semantic fidelity while keep efficiency. AdmTree dynamically segments input based on information density, employing gist tokens to summarize variable-length segments as leaves in a semantic binary tree. This structure, combined with a lightweight aggregation mechanism and a frozen backbone LLM (minimizing new trainable parameters), enables efficient hierarchical abstraction of the context. By effectively preserving fine-grained details alongside global semantic coherence, mitigating position bias, and adapting dynamically to content, AdmTree comprehensively preserves the semantic information of lengthy context.

Time series are often irregularly sampled with uneven time intervals. In multivariate cases, such irregularities may lead to misaligned observations across variables and varying observation counts, making it difficult to extract intrinsic patterns and degrading the classification performance of deep learning models. In this study, we propose an adaptive time encoding approach to address the challenge of irregular sampling in multivariate time-series classification. Our approach generates latent representations at learnable reference points that capture missingness patterns in irregular sequences, enhancing classification performance. We also introduce consistency regularization techniques to incorporate intricate temporal and intervariable information into the learned representations. Extensive experiments demonstrate that our method achieves state-of-the-art performance with high computational efficiency in irregular multivariate time-series classification tasks.

The recent success of Shampoo in the AlgoPerf contest has sparked renewed interest in Kronecker-factorization-based optimization algorithms for training neural networks. Despite its success, Shampoo relies heavily on several heuristics such as learning rate grafting and stale preconditioning to achieve performance at-scale. These heuristics increase algorithmic complexity, necessitate further hyperparameter tuning, and lack theoretical justification. This paper investigates these heuristics from the angle of Frobenius norm approximation to full-matrix Adam and decouples the preconditioner's eigenvalues and eigenbasis updates. We show that grafting from Adam mitigates the staleness and mis-scaling of the preconditioner's *eigenvalues* and how correcting the eigenvalues directly eliminates the need for learning rate grafting. To manage the error induced by infrequent *eigenbasis* computations, we propose an adaptive criterion for determining the eigenbasis computation frequency motivated by terminating a warm-started QR algorithm. This criterion decouples the update frequency of different preconditioner matrices and enables us to investigate the impact of approximation error on convergence. These practical techniques offer a principled angle towards removing Shampoo's heuristics and developing improved Kronecker-factorization-based training algorithms.

This work presents the first finite-time analysis of average-reward $Q$-learning with an asynchronous implementation. A key feature of the algorithm we study is the use of adaptive stepsizes that act as local clocks for each state-action pair. We show that the mean-square error of this $Q$-learning algorithm, measured in the span seminorm, converges at a rate of $\smash{\tilde{\mathcal{O}}(1/k)}$. To establish this result, we demonstrate that adaptive stepsizes are necessary: without them, the algorithm fails to converge to the correct target. Moreover, adaptive stepsizes can be viewed as a form of implicit importance sampling that counteracts the effect of asynchronous updates. Technically, the use of adaptive stepsizes causes each $Q$-learning update to depend on the full sample history, introducing strong correlations and making the algorithm a non-Markovian stochastic approximation (SA) scheme. Our approach to overcoming this challenge involves (1) a time-inhomogeneous Markovian reformulation of non-Markovian SA, and (2) a combination of almost-sure time-varying bounds, conditioning arguments, and Markov chain concentration inequalities to break the strong correlations between the adaptive stepsizes and the iterates.

Despite the popularity of Adam optimizer in practice, most theoretical analyses study SGD as a proxy and little is known about how the solutions found by Adam differ. In this paper, we show that Adam reduces a specific form of sharpness measure shaped by its adaptive updates, leading to qualitatively different solutions from SGD. When the training loss is small, Adam wanders around the manifold of minimizers and takes semi-gradients to minimize this sharpness measure in an adaptive manner, a behavior we rigorously characterize via a continuous-time approximation using stochastic differential equations. We further illustrate how this behavior differs from that of SGD in a well-studied setting: when training overparameterized models with label noise, SGD has been shown to minimize the trace of the Hessian matrix, $\text{tr}(\textbf{H})$, whereas we prove that Adam minimizes $\text{tr}(\text{diag}(\textbf{H})^{1/2})$ instead. In solving sparse linear regression with diagonal linear networks, Adam provably achieves better sparsity and generalization than SGD due to this difference. Finally, we note that our proof framework applies not only to Adam but also to a broad class of adaptive gradient methods, including but not limited to RMSProp, Adam-mini, and Adalayer. This provides a unified perspective for analyzing how adaptive optimizers reduce sharpness and may offer insights for future optimizer design.

Multimodal Intention Recognition (MIR) plays a critical role in applications such as intelligent assistants, service robots, and autonomous systems. However, in real-world settings, different modalities often vary significantly in informativeness, reliability, and noise levels. This leads to modality imbalance, where models tend to over-rely on dominant modalities, thereby limiting generalization and robustness. While existing methods attempt to alleviate this issue at either the sample or model level, most overlook its multi-level nature. To address this, we propose Adaptive Re-calibration Learning (ARL), a novel dual-path framework that models modality importance from both sample-wise and structural perspectives. ARL incorporates two key mechanisms: Contribution-Inverse Sample Calibration (CISC), which dynamically masks overly dominant modalities at the sample level to encourage attention to underutilized ones; and Weighted Encoder Calibration (WEC), which adjusts encoder weights based on global modality contributions to prevent overfitting. Experimental results on multiple MIR benchmarks demonstrate that ARL significantly outperforms existing methods in both accuracy and robustness, particularly under noisy or modality-degraded conditions.

Backdoor attacks pose a significant threat to large language models (LLMs) by embedding malicious triggers that manipulate model behavior. However, existing defenses primarily rely on prior knowledge of backdoor triggers or targets and offer only superficial mitigation strategies, thus struggling to fundamentally address the inherent reliance on unreliable features. To address these limitations, we propose a novel defense strategy, \textit{RepGuard}, that strengthens LLM resilience by adaptively separating abnormal features from useful semantic representations, rendering the defense agnostic to specific trigger patterns. Specifically, we first introduce a dual-perspective feature localization strategy that integrates local consistency and sample-wise deviation metrics to identify suspicious backdoor patterns. Based on this identification, an adaptive mask generation mechanism is applied to isolate backdoor-targeted shortcut features by decomposing hidden representations into independent spaces, while preserving task-relevant semantics. With a multi-objective optimization framework, our method can inherently mitigates backdoor attacks. Across \textit{Target Refusal} and \textit{Jailbreak} tasks under four types of attacks, RepGuard consistently reduced the attack success rate on poisoned data by nearly 80\% on average, while maintaining near-original task performance on clean data. Extensive experiments demonstrate that RepGuard provides a scalable and interpretable solution for safeguarding LLMs against sophisticated backdoor threats.

Diffusion models have demonstrated strong generative capabilities across domains ranging from image synthesis to complex reasoning tasks. However, most inference-time scaling methods rely on fixed denoising schedules, limiting their ability to allocate computation based on instance difficulty or task-specific demands adaptively. We introduce the challenge of adaptive inference-time scaling—dynamically adjusting computational effort during inference—and propose Adaptive Bi-directional Cyclic Diffusion (ABCD), a flexible, search-based inference framework. ABCD refines outputs through bi-directional diffusion cycles while adaptively controlling exploration depth and termination. It comprises three components: Cyclic Diffusion Search, Automatic Exploration-Exploitation Balancing, and Adaptive Thinking Time. Experiments show that ABCD improves performance across diverse tasks while maintaining computational efficiency.

Modern causal language models, followed by rapid developments in discrete diffusion models, can now produce a wide variety of interesting and useful content. However, these families of models are predominantly trained to output tokens with a fixed (left-to-right) or random order, which may deviate from the logical order in which tokens are generated originally. In this paper, we observe that current causal and diffusion models encounter difficulties in problems that require adaptive token generation orders to solve tractably, which we characterize with the $\mathcal{V}$-information framework. Motivated by this, we propose Reinforced Context Order Recovery (ReCOR), a reinforcement-learning-based framework to extract adaptive, data-dependent token generation orders from text data without annotations. Self-supervised by token prediction statistics, ReCOR estimates the hardness of predicting every unfilled token and adaptively selects the next token during both training and inference. Experiments on challenging reasoning and planning datasets demonstrate the superior performance of ReCOR compared with baselines, sometimes outperforming oracle models supervised with the ground-truth order.

The integration of evolutionary algorithms (EAs) with reinforcement learning (RL) has shown superior performance compared to standalone methods. However, previous research focuses on exploration in policy parameter space, while overlooking the reward function search. To bridge this gap, we propose **LaRes**, a novel hybrid framework that achieves efficient policy learning through reward function search. LaRes leverages large language models (LLMs) to generate the reward function population, guiding RL in policy learning. The reward functions are evaluated by the policy performance and improved through LLMs. To improve sample efficiency, LaRes employs a shared experience buffer that collects experiences from all policies, with each experience containing rewards from all reward functions. Upon reward function updates, the rewards of experiences are relabeled, enabling efficient use of historical data. Furthermore, we introduce a Thompson sampling-based selection mechanism that enables more efficient elite interaction. To prevent policy collapse when improving reward functions, we propose the reward scaling and parameter constraint mechanisms to efficiently coordinate reward search with policy learning. Across both initialized and non-initialized settings, LaRes consistently achieves state-of-the-art performance, outperforming strong baselines in both sample efficiency and final performance. The code is available at https://github.com/yeshenpy/LaRes.

The effectiveness of Spatiotemporal Graph Neural Networks (STGNNs) critically hinges on the quality of the underlying graph topology. While end-to-end adaptive graph learning methods have demonstrated promising results in capturing latent spatiotemporal dependencies, they often suffer from high computational complexity and limited expressive capacity. In this paper, we propose MAGE for efficient spatiotemporal forecasting. We first conduct a theoretical analysis demonstrating that the ReLU activation function employed in existing methods amplifies edge-level noise during graph topology learning, thereby compromising the fidelity of the learned graph structures. To enhance model expressiveness, we introduce a sparse yet balanced mixture-of-experts strategy, where each expert perceives the unique underlying graph through kernel-based functions and operates with linear complexity relative to the number of nodes. The sparsity mechanism ensures that each node interacts exclusively with compatible experts, while the balancing mechanism promotes uniform activation across all experts, enabling diverse and adaptive graph representations. Furthermore, we theoretically establish that a single graph convolution using the learned graph in MAGE is mathematically equivalent to multiple convolutional steps under conventional graphs. We evaluate MAGE against advanced baselines on multiple real-world spatiotemporal datasets. MAGE achieves competitive performance while maintaining strong computational efficiency.

We consider the problem setting of prediction with expert advice with possibly heavy-tailed losses, i.e.\ the only assumption on the losses is an upper bound on their second moments, denoted by $\theta$. We develop adaptive algorithms that do not require any prior knowledge about the range or the second moment of the losses. Existing adaptive algorithms have what is typically considered a lower-order term in their regret guarantees. We show that this lower-order term, which is often the maximum of the losses, can actually dominate the regret bound in our setting. Specifically, we show that even with small constant $\theta$, this lower-order term can scale as $\sqrt{KT}$, where $K$ is the number of experts and $T$ is the time horizon. We propose adaptive algorithms with improved regret bounds that avoid the dependence on such a lower-order term and guarantee $\mathcal{O}(\sqrt{\theta T\log(K)})$ regret in the worst case, and $\mathcal{O}(\theta \log(KT)/\Delta_{\min})$ regret when the losses are sampled i.i.d.\ from some fixed distribution, where $\Delta_{\min}$ is the difference between the mean losses of the second best expert and the best expert. Additionally, when the loss function is the squared loss, our algorithm also guarantees improved regret bounds over prior results.

Process reward models (PRMs) play a central role in guiding inference-time scaling algorithms for large language models (LLMs). However, we observe that even state-of-the-art PRMs can be poorly calibrated. Specifically, they tend to overestimate the success probability that a partial reasoning step will lead to a correct final answer, particularly when smaller LLMs are used to complete the reasoning trajectory. To address this, we present a calibration approach—performed via quantile regression—that adjusts PRM outputs to better align with true success probabilities. Leveraging these calibrated success estimates and their associated confidence bounds, we introduce an instance-adaptive scaling (IAS) framework that dynamically adjusts the compute budget based on the estimated likelihood that a partial reasoning trajectory will yield a correct final answer. Unlike conventional methods that allocate a fixed number of reasoning trajectories per query, this approach adapts to each instance and reasoning step when using our calibrated PRMs. Experiments on mathematical reasoning benchmarks show that (i) our PRM calibration method achieves small calibration error, outperforming the baseline methods, (ii) calibration is crucial for enabling effective IAS, and (iii) the proposed IAS strategy reduces inference costs while maintaining final answer accuracy, utilizing less compute on more confident problems as desired.