NeurIPS 2025 Papers

In strategic classification, the standard supervised learning setting is extended to support the notion of strategic user behavior in the form of costly feature manipulations made in response to a classifier. While standard learning supports a broad range of model classes, the study of strategic classification has, so far, been dedicated mostly to linear classifiers. This work aims to expand the horizon by exploring how strategic behavior manifests under non-linear classifiers and what this implies for learning. We take a bottom-up approach showing how non-linearity affects decision boundary points, classifier expressivity, and model class complexity. Our results show how, unlike the linear case, strategic behavior may either increase or decrease effective class complexity, and that the complexity decrease may be arbitrarily large. Another key finding is that universal approximators (e.g., neural nets) are no longer universal once the environment is strategic. We demonstrate empirically how this can create performance gaps even on an unrestricted model class.

Simulation of high-order nonlinear system requires extensive computational resources, especially in modern VLSI backend design where bifurcation-induced instability and chaos-like transient behaviors pose challenges. We present S-Crescendo - a nested transformer weaving framework that synergizes S-domain with neural operators for scalable time-domain prediction in high-order nonlinear networks, alleviating the computational bottlenecks of conventional solvers via Newton-Raphson method. By leveraging the partial-fraction decomposition of an n-th order transfer function into first-order modal terms with repeated poles and residues, our method bypasses the conventional Jacobian matrix-based iterations and efficiently reduces computational complexity from cubic $O(n^3)$ to linear $O(n)$.The proposed architecture seamlessly integrates an S-domain encoder with an attention-based correction operator to simultaneously isolate dominant response and adaptively capture higher-order non-linearities. Validated on order-1 to order-10 networks, our method achieves up to 0.99 test-set \(R^2\) accuracy against HSPICE golden waveforms and accelerates simulation by up to 18\(\times\), providing a scalable, physics-aware framework for high-dimensional nonlinear modeling.

**Out-of-distribution (OOD) detection** is essential for ensuring the reliability and safety of machine learning systems. In recent years, it has received increasing attention, particularly through post-hoc detection and training-based methods. In this paper, we focus on **post-hoc OOD detection**, which enables identifying OOD samples without altering the model's training procedure or objective. Our primary goal is to investigate the relationship between **model capacity** and its OOD detection performance. Specifically, we aim to answer the following question: *Does the Double Descent phenomenon manifest in post-hoc OOD detection?* This question is crucial, as it can reveal whether overparameterization, which is already known to benefit generalization, can also enhance OOD detection. Despite the growing interest in these topics by the classic supervised machine learning community, this intersection remains unexplored for OOD detection. We empirically demonstrate that the Double Descent effect does indeed appear in post-hoc OOD detection. Furthermore, we provide theoretical insights to explain why this phenomenon emerges in such setting. Finally, we show that the overparameterized regime does not yield superior results consistently, and we propose a method to identify the optimal regime for OOD detection based on our observations.

Spatio-Temporal Graph Neural Networks (STGNNs) have emerged as a powerful tool for modeling dynamic graph-structured data across diverse domains. However, they often fail to generalize in Spatio-Temporal Out-of-Distribution (STOOD) scenarios, where both temporal dynamics and spatial structures evolve beyond the training distribution. To address this problem, we propose an innovative Spatio-Temporal Retrieval-Augmented Pattern Learning framework, STRAP, which enhances model generalization by integrating retrieval-augmented learning into the STGNN continue learning pipeline. The core of STRAP is a compact and expressive pattern library that stores representative spatio-temporal patterns enriched with historical, structural, and semantic information, which is obtained and optimized during the training phase. During inference, STRAP retrieves relevant patterns from this library based on similarity to the current input and injects them into the model via a plug-and-play prompting mechanism. This not only strengthens spatio-temporal representations but also mitigates catastrophic forgetting. Moreover, STRAP introduces a knowledge-balancing objective to harmonize new information with retrieved knowledge. Extensive experiments across multiple real-world streaming graph datasets show that STRAP consistently outperforms state-of-the-art STGNN baselines on STOOD tasks, demonstrating its robustness, adaptability, and strong generalization capability without task-specific fine-tuning.

Referring Image Segmentation (RIS) aims to segment the target object in an image given a natural language expression. While recent methods leverage pre-trained vision backbones and more training corpus to achieve impressive results, they predominantly focus on simple expressions—short, clear noun phrases like “red car” or “left girl”. This simplification often reduces RIS to a key word/concept matching problem, limiting the model’s ability to handle referential ambiguity in expressions. In this work, we identify two challenging real-world scenarios: object-distracting expressions, which involve multiple entities with contextual cues, and category-implicit expressions, where the object class is not explicitly stated. To address the challenges, we propose a novel framework, SaFiRe, which mimics the human two-phase cognitive process—first forming a global understanding, then refining it through detail-oriented inspection. This is naturally supported by Mamba’s scan-then-update property, which aligns with our phased design and enables efficient multi-cycle refinement with linear complexity. We further introduce aRefCOCO, a new benchmark designed to evaluate RIS models under ambiguous referring expressions. Extensive experiments on both standard and proposed datasets demonstrate the superiority of SaFiRe over state-of-the-art baselines.

Sampling from high dimensional distributions is a computational bottleneck in many scientific applications. Hamiltonian Monte Carlo (HMC), and in particular the No-U-Turn Sampler (NUTS), are widely used, yet they struggle on problems with a very large number of parameters or a complicated geometry. Microcanonical Langevin Monte Carlo (MCLMC) has been recently proposed as an alternative which shows striking gains in efficiency over NUTS, especially for high-dimensional problems. However, it produces biased samples, with a bias that is hard to control in general. We introduce the Metropolis-Adjusted Microcanonical sampler (MAMS), which relies on the same dynamics as MCLMC, but introduces a Metropolis-Hastings step and thus produces asymptotically unbiased samples. We develop an automated tuning scheme for the hyperparameters of the algorithm, making it applicable out of the box. We demonstrate that MAMS outperforms NUTS across the board on benchmark problems of varying complexity and dimensionality, achieving up to a factor of seven speedup.

Large Reasoning Models (LRMs) have garnered considerable attention for their ability to tackle complex tasks through the Chain-of-Thought (CoT) approach. However, their tendency toward overthinking results in unnecessarily lengthy reasoning chains, dramatically increasing the inference costs. To mitigate this issue, we introduce VeriThinker, a novel approach for CoT compression. Unlike conventional methods that fine-tune LRMs directly on the original reasoning task using synthetic concise CoT data, we innovatively fine-tune the model solely through an auxiliary verification task. By training LRMs to accurately verify the correctness of CoT solutions, the LRMs inherently become more discerning about the necessity of subsequent self-reflection steps, thereby effectively suppressing overthinking. Extensive experiments validate that VeriThinker substantially reduces reasoning chain lengths while maintaining or even slightly improving accuracy. When applied to DeepSeek-R1-Distill-Qwen-7B, our approach reduces reasoning tokens on MATH500 from 3790 to 2125 while improving accuracy by 0.8% (94.0% to 94.8%), and on AIME25, tokens decrease from 14321 to 10287 with a 2.1% accuracy gain (38.7% to 40.8%). Additionally, our experiments demonstrate that VeriThinker can also be zero-shot generalized to speculative reasoning.

Traditional curriculum learning proceeds from easy to hard samples, yet defining a reliable notion of difficulty remains elusive. Prior work has used submodular functions to induce difficulty scores in curriculum learning. We reinterpret adaptive subset selection and formulate it as a multi-armed bandit problem, where each arm corresponds to a submodular function guiding sample selection. We introduce OnlineSubmod, a novel online greedy policy that optimizes a utility-driven reward and provably achieves no-regret performance under various sampling regimes. Empirically, OnlineSubmod outperforms both traditional curriculum learning and bi-level optimization approaches across vision and language datasets, showing superior accuracy-efficiency tradeoffs. More broadly, we show that validation-driven reward metrics offer a principled way to guide the curriculum schedule. Our code is publicly available at GitHub : https://github.com/efficiency-learning/banditsubmod/.

Semantic Scene Completion (SSC) has emerged as a pivotal approach for jointly learning scene geometry and semantics, enabling downstream applications such as navigation in mobile robotics. The recent generalization to Panoptic Scene Completion (PSC) advances the SSC domain by integrating instance-level information, thereby enhancing object-level sensitivity in scene understanding. While PSC was introduced using LiDAR modality, methods based on camera images remain largely unexplored. Moreover, recent Transformer-based approaches utilize a fixed set of learned queries to reconstruct objects within the scene volume. Although these queries are typically updated with image context during training, they remain static at test time, limiting their ability to dynamically adapt specifically to the observed scene. To overcome these limitations, we propose IPFormer, the first method that leverages context-adaptive instance proposals at train and test time to address vision-based 3D Panoptic Scene Completion. Specifically, IPFormer adaptively initializes these queries as panoptic instance proposals derived from image context and further refines them through attention-based encoding and decoding to reason about semantic instance-voxel relationships. Extensive experimental results show that our approach achieves state-of-the-art in-domain performance, exhibits superior zero-shot generalization on out-of-domain data, and achieves a runtime reduction exceeding 14$\times$. These results highlight our introduction of context-adaptive instance proposals as a pioneering effort in addressing vision-based 3D Panoptic Scene Completion.

In recent years, fueled by the rapid advancement of diffusion models, text-to-video (T2V) generation models have achieved remarkable progress, with notable examples including Pika, Luma, Kling, and Open-Sora. Although these models exhibit impressive generative capabilities, they also expose significant security risks due to their vulnerability to jailbreak attacks, where the models are manipulated to produce unsafe content such as pornography, violence, or discrimination. Existing works such as T2VSafetyBench provide preliminary benchmarks for safety evaluation, but lack systematic methods for thoroughly exploring model vulnerabilities. To address this gap, we are the first to formalize the T2V jailbreak attack as a discrete optimization problem and propose a joint objective-based optimization framework, called \emph{T2V-OptJail}. This framework consists of two key optimization goals: bypassing the built-in safety filtering mechanisms to increase the attack success rate, preserving semantic consistency between the adversarial prompt and the unsafe input prompt, as well as between the generated video and the unsafe input prompt, to enhance content controllability. In addition, we introduce an iterative optimization strategy guided by prompt variants, where multiple semantically equivalent candidates are generated in each round, and their scores are aggregated to robustly guide the search toward optimal adversarial prompts. We conduct large-scale experiments on several T2V models, covering both open-source models (\textit{e.g.}, Open-Sora) and real commercial closed-source models (\textit{e.g.}, Pika, Luma, Kling). The experimental results show that the proposed method improves 11.4\% and 10.0\% over the existing state-of-the-art method (SoTA) in terms of attack success rate assessed by GPT-4, attack success rate assessed by human accessors, respectively, verifying the significant advantages of the method in terms of attack effectiveness and content control. This study reveals the potential abuse risk of the semantic alignment mechanism in the current T2V model and provides a basis for the design of subsequent jailbreak defense methods.

We address the challenge of training diffusion models to sample from unnormalized energy distributions in the absence of data, the so-called diffusion samplers. Although these approaches have shown promise, they struggle to scale in more demanding scenarios where energy evaluations are expensive and the sampling space is high-dimensional. To address this limitation, we propose a scalable and sample-efficient framework that properly harmonizes the powerful classical sampling method and the diffusion sampler. Specifically, we utilize Monte Carlo Markov chain (MCMC) samplers with a novelty-based auxiliary energy as a Searcher to collect off-policy samples, using an auxiliary energy function to compensate for exploring modes the diffusion sampler rarely visits. These off-policy samples are then combined with on-policy data to train the diffusion sampler, thereby expanding its coverage of the energy landscape. Furthermore, we identify primacy bias, i.e., the preference of samplers for early experience during training, as the main cause of mode collapse during training, and introduce a periodic re-initialization trick to resolve this issue. Our method significantly improves sample efficiency on standard benchmarks for diffusion samplers and also excels at higher-dimensional problems and real-world molecular conformer generation.

A key challenge in offline multi-agent reinforcement learning (MARL) is achieving effective many-agent multi-step coordination in complex environments. In this work, we propose Oryx, a novel algorithm for offline cooperative MARL to directly address this challenge. Oryx adapts the recently proposed retention-based architecture Sable and combines it with a sequential form of implicit constraint Q-learning (ICQ), to develop a novel offline autoregressive policy update scheme. This allows Oryx to solve complex coordination challenges while maintaining temporal coherence over long trajectories. We evaluate Oryx across a diverse set of benchmarks from prior works—SMAC, RWARE, and Multi-Agent MuJoCo—covering tasks of both discrete and continuous control, varying in scale and difficulty. Oryx achieves state-of-the-art performance on more than 80% of the 65 tested datasets, outperforming prior offline MARL methods and demonstrating robust generalisation across domains with many agents and long horizons. Finally, we introduce new datasets to push the limits of many-agent coordination in offline MARL, and demonstrate Oryx's superior ability to scale effectively in such settings.

The recently proposed optimization algorithm for deep neural networks Sharpness Aware Minimization (SAM) suggests perturbing parameters before gradient calculation by a gradient ascent step to guide the optimization into parameter space regions of flat loss. While significant generalization improvements and thus reduction of overfitting could be demonstrated, the computational costs are doubled due to the additionally needed gradient calculation, making SAM unfeasible in case of limited computationally capacities. Motivated by Nesterov Accelerated Gradient (NAG) we propose Momentum-SAM (MSAM), which perturbs parameters in the direction of the accumulated momentum vector to achieve low sharpness without significant computational overhead or memory demands over SGD or Adam. We evaluate MSAM in detail and reveal insights on separable mechanisms of NAG, SAM and MSAM regarding training optimization and generalization.

Finding lower and better-generalizing minima is crucial for deep learning. However, most existing optimizers stop searching the parameter space once they reach a local minimum. Given the complex geometric properties of the loss landscape, it is difficult to guarantee that such a point is the lowest or provides the best generalization. To address this, we propose an adaptor "E" for gradient-based optimizers. The adapted optimizer tends to continue exploring along landscape valleys (areas with low and nearly identical losses) in order to search for potentially better local minima even after reaching a local minimum. This approach increases the likelihood of finding a lower and flatter local minimum, which is often associated with better generalization. We also provide a proof of convergence for the adapted optimizers in both convex and non-convex scenarios for completeness. Finally, we demonstrate their effectiveness in an important but notoriously difficult training scenario, large-minibatch training, where Lamb is the benchmark optimizer. Our testing results show that the adapted Lamb, ALTO, increases the test accuracy (generalization) of the current state-of-the-art optimizer by an average of 2.5\% across a variety of large-batch training tasks. This work potentially opens a new research direction in the design of optimization algorithms.

A transformer is merely a stack of learned data–to–data maps—yet those maps can hide rich algorithms. We train a linear, attention-only transformer on millions of masked-block completion tasks: each prompt is a masked low-rank matrix whose missing block may be (i) a scalar prediction target or (ii) an unseen kernel slice for Nyström extrapolation. The model sees only input–output pairs and a mean-squared loss; it is given no normal equations, no handcrafted iterations, and no hint that the tasks are related. Surprisingly, after training, algebraic unrolling reveals the same parameter-free update rule across all three resource regimes (full visibility, bandwidth-limited heads, rank-limited attention). We prove that this rule achieves second-order convergence on full-batch problems, cuts distributed iteration complexity, and remains accurate with compute-limited attention. Thus, a transformer trained solely to patch missing blocks implicitly discovers a unified, resource-adaptive iterative solver spanning prediction, estimation, and Nyström extrapolation—highlighting a powerful capability of in-context learning.

Robust policy evaluation for non-rectangular uncertainty set is generally NP-hard, even in approximation. Consequently, existing approaches suffer from either exponential iteration complexity or significant accuracy gaps. Interestingly, we identify a powerful class of $L_p$-bounded uncertainty sets that avoid these complexity barriers due to their structural simplicity. We further show that this class can be decomposed into infinitely many \texttt{sa}-rectangular $L_p$-bounded sets and leverage its structural properties to derive a novel dual formulation for $L_p$ robust Markov Decision Processes (MDPs). This formulation reveals key insights into the adversary’s strategy and leads to the \textbf{first polynomial-time robust policy evaluation algorithm} for $L_1$-normed non-rectangular robust MDPs.

Liquid cooling is critical for thermal management in high-density data centers with the rising AI workloads. However, machine learning-based controllers are essential to unlock greater energy efficiency and reliability, promoting sustainability. We present LC-Opt, a Sustainable Liquid Cooling (LC) benchmark environment, for reinforcement learning (RL) control strategies in energy-efficient liquid cooling of high-performance computing (HPC) systems. Built on the baseline of a high-fidelity digital twin of Oak Ridge National Lab's Frontier Supercomputer cooling system, LC-Opt provides detailed Modelica-based end-to-end models spanning site-level cooling towers to data center cabinets and server blade groups. RL agents optimize critical thermal controls like liquid supply temperature, flow rate, and granular valve actuation at the IT cabinet level, as well as cooling tower (CT) setpoints through a Gymnasium interface, with dynamic changes in workloads. This environment creates a multi-objective real-time optimization challenge balancing local thermal regulation and global energy efficiency, and also supports additional components like a heat recovery unit (HRU). We benchmark centralized and decentralized multi-agent RL approaches, demonstrate policy distillation into decision and regression trees for interpretable control, and explore LLM-based methods that explain control actions in natural language through an agentic mesh architecture designed to foster user trust and simplify system management. LC-Opt democratizes access to detailed, customizable liquid cooling models, enabling the ML community, operators, and vendors to develop sustainable data center liquid cooling control solutions.

Geometry optimization of atomic structures is a common and crucial task in computational chemistry and materials design. Following the learning to optimize paradigm, we propose a new multi-agent reinforcement learning method called Multi-Agent Crystal Structure optimization (MACS) to address the problem of periodic crystal structure optimization. MACS treats geometry optimization as a partially observable Markov game in which atoms are agents that adjust their positions to collectively discover a stable configuration. We train MACS across various compositions of reported crystalline materials to obtain a policy that successfully optimizes structures from the training compositions as well as structures of larger sizes and unseen compositions, confirming its excellent scalability and zero-shot transferability. We benchmark our approach against a broad range of state-of-the-art optimization methods and demonstrate that MACS optimizes periodic crystal structures significantly faster, with fewer energy calculations, and the lowest failure rate.

Conventional wisdom in machine learning privacy research states that memorization directly implies a loss of privacy. In contrast, a well-generalized model only remembers distributional patterns and preserves privacy of its training data. In this work, we show that this relationship is much more complex for LLMs trained for chat, and depends heavily on how knowledge is encoded and manipulated. To this end, we fine-tune language models on synthetically generated biographical information including PIIs, and try to extract them in different ways after instruction fine-tuning. We find counter to conventional wisdom that better verbatim memorization does not necessarily increase data leakage via chat. We also find that it is easier to extract information via chat from an LLM that is better able to manipulate and process knowledge even if it is smaller, and that not all attributes are equally extractable. This suggests that the relationship between privacy, memorization and language understanding of LLMs is very intricate, and that examining memorization in isolation can lead to misleading conclusions.