NeurIPS 2025 Papers

Graph Neural Networks (GNNs) are widely used for node classification, yet their opaque decision-making limits trust and adoption. While local explanations offer insights into individual predictions, global explanation methods—those that characterize an entire class—remain underdeveloped. Existing global explainers rely on motif discovery in small graphs, an approach that breaks down in large, real-world settings where subgraph repetition is rare, node attributes are high-dimensional, and predictions arise from complex structure-attribute interactions. We propose GnnXemplar, a novel global explainer inspired from Exemplar Theory from cognitive science. GnnXemplar identifies representative nodes in the GNN embedding space—exemplars—and explains predictions using natural language rules derived from their neighborhoods. Exemplar selection is framed as a coverage maximization problem over reverse $k$-nearest neighbors, for which we provide an efficient greedy approximation. To derive interpretable rules, we employ a self-refining prompt strategy using large language models (LLMs). Experiments across diverse benchmarks show that GnnXemplar significantly outperforms existing methods in fidelity, scalability, and human interpretability, as validated by a user study with 60 participants.

3D occupancy prediction is crucial for robust autonomous driving systems as it enables comprehensive perception of environmental structures and semantics. Most existing methods employ dense voxel-based scene representations, ignoring the sparsity of driving scenes and resulting in inefficiency. Recent works explore object-centric representations based on sparse Gaussians, but their ellipsoidal shape prior limits the modeling of diverse structures. In real-world driving scenes, objects exhibit rich geometries (e.g., cuboids, cylinders, and irregular shapes), necessitating excessive ellipsoidal Gaussians densely packed for accurate modeling, which leads to inefficient representations. To address this, we propose to use geometrically expressive superquadrics as scene primitives, enabling efficient representation of complex structures with fewer primitives through their inherent shape diversity. We develop a probabilistic superquadric mixture model, which interprets each superquadric as an occupancy probability distribution with a corresponding geometry prior, and calculates semantics through probabilistic mixture. Building on this, we present QuadricFormer, a superquadric-based model for efficient 3D occupancy prediction, and introduce a pruning-and-splitting module to further enhance modeling efficiency by concentrating superquadrics in occupied regions. Extensive experiments on the nuScenes and KITTI-360 datasets demonstrate that QuadricFormer achieves state-of-the-art performance while maintaining superior efficiency. Code is available at https://github.com/zuosc19/QuadricFormer.

We present TIDES, a text informed design approach for generating physically sound designs based on a textual description and a set of physical constraints. TIDES jointly optimizes structural (topology) and visual properties. A pre-trained text-image model is used to measure the design's visual alignment with a text prompt and a differentiable physics simulator is used to measure its physical performance. We evaluate TIDES on a series of structural optimization problems operating under different load and support conditions, at different resolutions, and experimentally in the lab by performing the 3-point bending test on 2D beam designs that are extruded and 3D printed. We find that it can jointly optimize the two objectives and return designs that satisfy engineering design requirements (compliance and density) while utilizing features specified by text.

Working memory (WM) supports the temporary retention of task-relevant information. It is limited in capacity and inherently noisy. The ability to flexibly allocate WM resources is a hallmark of adaptive behavior. While it is well established that WM resources can be prioritized via selective attention, whether they can be allocated based on reward incentive alone remains under debate—raising open questions about whether humans can efficiently allocate WM resources based on utility. To address this, we conducted behavioral experiments using orientations as stimuli. Participants first learned stimulus–reward associations and then performed a delayed estimate WM task. We found that WM precision, indexed by the variability of memory reports, reflected both natural stimulus priors and utility-based allocation. The effects from reward and prior on memory variability both grew over time, indicating their effects in stabilizing memory representations. In contrast, memory bias was largely unaffected by time or reward. To interpret these findings, we extended efficient coding theory by incorporating time and reformulating the objective from minimizing estimation loss to maximizing expected utility. We showed that the behavioral results were consistent with an observer that efficiently allocates WM resources over time to maximize utility. Lastly, we trained recurrent neural networks (RNNs) to perform the same WM task under a 2×2 design: prior (uniform vs. natural) × reward policy (baseline vs. reward context). Human-like behaviors emerged in RNNs: memory was more stable (lower variability) for stimuli associated with higher probability or rewards, and these effects increased over time. Transfer learning showed that recurrent dynamics were crucial for adapting to different priors and reward policies. Together, these results provide converging behavioral and computational evidence that WM resource allocation is shaped by environmental statistics and rewards, offering insight into how intelligent systems can dynamically optimize memory for utility under resource constraints.

As the default optimizer for training large language models, AdamW has achieved remarkable success in deep learning. However, its convergence behavior is not theoretically well-understood. This paper establishes the convergence rate $\frac{1}{K}\sum_{k=1}^K E[||\nabla f(x^k)||_1]\leq O(\frac{\sqrt{d}C}{K^{1/4}})$ for AdamW measured by $\ell_1$ norm, where K represents the iteration number, d denotes the model dimension, and C matches the constant in the optimal convergence rate of SGD. Theoretically, we have $E[||\nabla f(x)||_1]\geq\sqrt{\frac{2d}{\pi}}E[||\nabla f(x)||_2]$ when each element of $\nabla f(x)$ is generated from Gaussian distribution $\mathcal N(0,1)$. Empirically, our experimental results on real-world deep learning tasks reveal $||\nabla f(x)||_1=\varTheta(\sqrt{d})||\nabla f(x)||_2$. Both support that our convergence rate can be considered to be analogous to the optimal convergence rate of SGD.

Chain-of-Thought (CoT) prompting improves the reasoning performance of large language models (LLMs) by encouraging step-by-step thinking. However, CoT-based methods depend on intermediate reasoning steps, which limits scalability and generalization. Recent work explores recursive reasoning, where LLMs reuse internal layers across iterations to refine latent representations without explicit CoT supervision. While promising, these approaches often require costly pretraining and lack a principled framework for how reasoning should evolve across iterations. We address this gap by introducing **Flow Chain-of-Thought (Flow CoT)**, a reasoning paradigm that models recursive inference as a progressive trajectory of latent cognitive states. Flow CoT frames each iteration as a distinct cognitive stage—deepening reasoning across iterations without relying on manual supervision. To realize this, we propose **SCOUT** (*Stepwise Cognitive Optimization Using Teachers*), a lightweight fine-tuning framework that enables Flow CoT-style reasoning without the need for pretraining. SCOUT uses progressive distillation to align each iteration with a teacher of appropriate capacity, and a cross-attention-based retrospective module that integrates outputs from previous iterations while preserving the model’s original computation flow. Experiments across eight reasoning benchmarks show that SCOUT consistently improves both accuracy and explanation quality, achieving up to 1.8\% gains under fine-tuning. Qualitative analyses further reveal that SCOUT enables progressively deeper reasoning across iterations—refining both belief formation and explanation granularity. These results not only validate the effectiveness of SCOUT, but also demonstrate the practical viability of Flow CoT as a scalable framework for enhancing reasoning in LLMs.

Visual imitation learning enables robotic agents to acquire skills by observing expert demonstration videos. In the one-shot setting, the agent generates a policy after observing a single expert demonstration without additional fine-tuning. Existing approaches typically train and evaluate on the same set of tasks, varying only object configurations, and struggle to generalize to unseen tasks with different semantic or structural requirements. While some recent methods attempt to address this, they exhibit low success rates on hard test tasks that, despite being visually similar to some training tasks, differ in context and require distinct responses. Additionally, most existing methods lack an explicit model of environment dynamics, limiting their ability to reason about future states. To address these limitations, we propose a novel framework for one-shot visual imitation learning via world-model-guided trajectory generation. Given an expert demonstration video and the agent’s initial observation, our method leverages a learned world model to predict a sequence of latent states and actions. This latent trajectory is then decoded into physical waypoints that guide the agent’s execution. Our method is evaluated on two simulated benchmarks and three real-world robotic platforms, where it consistently outperforms prior approaches, with over 30% improvement in some cases.

Recent advances in video generation models have sparked interest in world models capable of simulating realistic environments. While navigation has been well-explored, physically meaningful interactions that mimic real-world forces remain largely understudied. In this work, we investigate using physical forces as a control signal for video generation and propose force prompts which enable users to interact with images through both localized point forces, such as poking a plant, and global wind force fields, such as wind blowing on fabric. We demonstrate that these force prompts can enable videos to respond realistically to physical control signals by leveraging the physical prior in the original pretrained model, without using any 3D asset or physics simulator at inference. The primary challenge of force prompting is the difficulty in obtaining high quality paired force-video training data, both in the real world due to the difficulty of obtaining force signals, and in synthetic data due to limitations in the visual quality and domain diversity of physics simulators. Our key finding is that video generation models can *generalize* remarkably well when adapted to follow physical force conditioning from videos synthesized by Blender, even with limited demonstrations of few objects (e.g., flying flags, rolling balls, etc.). Our method can generate videos which simulate forces across diverse geometries, settings, and materials. We also try to understand the source of this generalization and perform ablations on the training data that reveal two key elements: visual diversity and the use of specific text keywords during training. Our approach is trained on only around 15k training examples for a single day on four A100 GPUs, and outperforms existing methods on force adherence and physics realism, bringing world models closer to real-world physics interactions. All datasets, code, and model weights will be open-sourced. Video examples can be found at https://sites.google.com/view/force-prompting-neurips2025

Large language model (LLM) decoding suffers from high latency due to fragmented execution across operators and heavy reliance on off-chip memory for data exchange and reduction. This execution model limits opportunities for fusion and incurs significant memory traffic and kernel launch overhead. While modern architectures such as NVIDIA Hopper provide distributed shared memory and low-latency intra-cluster interconnects, they expose only low-level data movement instructions, lacking structured abstractions for collective on-chip communication. To bridge this software-hardware gap, we introduce two cluster-level communication primitives, ClusterReduce and ClusterGather, which abstract common communication patterns and enable structured, high-speed data exchange and reduction between thread blocks within a cluster, allowing intermediate results to be on-chip without involving off-chip memory. Building on these abstractions, we design ClusterFusion, an execution framework that schedules communication and computation jointly to expand operator fusion scope by composing decoding stages such as QKV Projection, Attention, and Output Projection into a single fused kernels. Evaluations on H100 GPUs show that ClusterFusion outperforms state-of-the-art inference frameworks by $1.61\times$ on average in end-to-end latency across different models and configurations.

Refusal mechanisms in large language models (LLMs) are essential for ensuring safety. Recent research has revealed that refusal behavior can be mediated by a single direction in activation space, enabling targeted interventions to bypass refusals. While this is primarily demonstrated in an English-centric context, appropriate refusal behavior is important for any language, but poorly understood. In this paper, we investigate the refusal behavior in LLMs across 14 languages using \textit{PolyRefuse}, a multilingual safety dataset created by translating malicious and benign English prompts into these languages. We uncover the surprising cross-lingual universality of the refusal direction: a vector extracted from English can bypass refusals in other languages with near-perfect effectiveness, without any additional fine-tuning. Even more remarkably, refusal directions derived from any safety-aligned language transfer seamlessly to others. We attribute this transferability to the parallelism of refusal vectors across languages in the embedding space and identify the underlying mechanism behind cross-lingual jailbreaks. These findings provide actionable insights for building more robust multilingual safety defenses and pave the way for a deeper mechanistic understanding of cross-lingual vulnerabilities in LLMs.

Aiming to generalize the well-trained gaze estimation model to new target domains, Cross-domain Gaze Estimation (CDGE) is developed for real-world application scenarios. Existing CDGE methods typically extract the domain-invariant features to mitigate domain shift in feature space, which is proved insufficient by Generalized Label Shift (GLS) theory. In this paper, we introduce a novel GLS perspective to CDGE and modelize the cross-domain problem by label and conditional shift problem. A GLS correction framework is presented and a feasible realization is proposed, in which a importance reweighting strategy based on truncated Gaussian distribution is introduced to overcome the continuity challenges in label shift correction. To embed the reweighted source distribution to conditional invariant learning, we further derive a probability-aware estimation of conditional operator discrepancy. Extensive experiments on standard CDGE tasks with different backbone models validate the superior generalization capability across domain and applicability on various models of proposed method.

Vision–language models (VLMs) excel at zero-shot inference but often degrade under test-time domain shifts. For this reason, episodic test-time adaptation strategies have recently emerged as powerful techniques for adapting VLMs to a single unlabeled image. However, existing adaptation strategies, such as test-time prompt tuning, typically require backpropagating through large encoder weights or altering core model components. In this work, we introduce \textbf{S}pectrum-Aware \textbf{T}est-Time \textbf{S}teering (\textbf{STS}), a \textit{lightweight adaptation framework} that extracts a spectral subspace from the textual embeddings to define principal semantic directions, and learns to steer latent representations in a spectrum-aware manner by adapting a small number of per-sample shift parameters to minimize entropy across augmented views. STS operates entirely at inference in the latent space, without backpropagation through or modification of the frozen encoders. Building on standard evaluation protocols, our comprehensive experiments demonstrate that STS largely surpasses or compares favorably against state-of-the-art test-time adaptation methods, while introducing only a handful of additional parameters and achieving inference speeds up to 8× faster with a 12× smaller memory footprint than conventional test-time prompt tuning. The code is available at \url{https://github.com/kdafnis/STS}.

The long-tail problem in sequential recommender systems stems from imbalanced interaction data, resulting in suboptimal model performance for tail users and items. Recent studies have leveraged head data to enhance tail data for diminish the impact of the long-tail problem. However, these methods often adopt ad-hoc strategies to distinguish between head and tail data, which fails to capture the underlying distributional characteristics and structural properties of each category. Moreover, due to a substantial representational gap exists between head and tail data, head-to-tail enhancement strategies are susceptible to negative transfer, often leading to a decline in overall model performance. To address these issues, we propose a hierarchical partitioning and stepwise enhancement framework, called HPSERec, for long-tailed sequential recommendation. HPSERec partitions the item set into subsets based on a data imbalance metric, assigning an expert network to each subset to capture user-specific local features. Subsequently, we apply knowledge distillation to progressively improve long-tail interest representation, followed by a Sinkhorn optimal transport-based feedback module, which aligns user representations across expert levels through a globally optimal and softly matched mapping. Extensive experiments on three real-world datasets demonstrate that HPSERec consistently outperforms all baseline methods. The implementation code is available at https://anonymous.4open.science/r/HPSERec-2404.

When some parameters of a constrained optimization problem (COP) are uncertain, this gives rise to a predict-then-optimize (PtO) problem, comprising two stages: the \textit{prediction} of the unknown parameters from contextual information and the subsequent \textit{optimization} using those predicted parameters. Decision-focused learning (DFL) implements the first stage by training a machine learning (ML) model to optimize the quality of the decisions made using the predicted parameters. When the predicted parameters occur in the constraints, they can lead to infeasible solutions. Therefore, it is important to simultaneously manage both feasibility and decision quality. We develop a DFL framework for predicting constraint parameters in a generic COP. While prior works typically assume that the underlying optimization problem is a linear program (LP) or integer LP (ILP), our approach makes no such assumption. We derive two novel loss functions based on maximum likelihood estimation (MLE): the first one penalizes infeasibility (by penalizing predicted parameters that lead to infeasible solutions), while the second one penalizes suboptimal decisions (by penalizing predicted parameters that make the true optimal solution infeasible). We introduce a single tunable parameter to form a weighted average of the two losses, allowing decision-makers to balance suboptimality and feasibility. We experimentally demonstrate that adjusting this parameter provides decision-makers control over this trade-off. Moreover, across several COP instances, we show that adjusting the tunable parameter allows a decision-maker to prioritize either suboptimality or feasibility, outperforming the performance of existing baselines in either objective.

Antimicrobial peptides have emerged as promising molecules to combat antimicrobial resistance. However, fragmented datasets, inconsistent annotations, and the lack of standardized benchmarks hinder computational approaches and slow down the discovery of new candidates. To address these challenges, we present the Expanded Standardized Collection for Antimicrobial Peptide Evaluation (ESCAPE), an experimental framework integrating over 80.000 peptides from 27 validated repositories. Our dataset separates antimicrobial peptides from negative sequences and incorporates their functional annotations into a biologically coherent multilabel hierarchy, capturing activities across antibacterial, antifungal, antiviral, and antiparasitic classes. Building on ESCAPE, we propose a transformer-based model that leverages sequence and structural information to predict multiple functional activities of peptides. Our method achieves up to a 2.56% relative average improvement in mean Average Precision over the second-best method adapted for this task, establishing a new state-of-the-art multilabel peptide classification. ESCAPE provides a comprehensive and reproducible evaluation framework to advance AI-driven antimicrobial peptide research.

Contrastive self-supervised learning based on point-wise comparisons has been widely studied for vision tasks. In the visual cortex of the brain, neuronal responses to distinct stimulus classes are organized into geometric structures known as neural manifolds. Accurate classification of stimuli can be achieved by effectively separating these manifolds, akin to solving a packing problem. We introduce Contrastive Learning As Manifold Packing (CLAMP), a self-supervised framework that recasts representation learning as a manifold packing problem. CLAMP introduces a loss function inspired by the potential energy of short-range repulsive particle systems, such as those encountered in the physics of simple liquids and jammed packings. In this framework, each class consists of sub-manifolds embedding multiple augmented views of a single image. The sizes and positions of the sub-manifolds are dynamically optimized by following the gradient of a packing loss. This approach yields interpretable dynamics in the embedding space that parallel jamming physics, and introduces geometrically meaningful hyperparameters within the loss function. Under the standard linear evaluation protocol, which freezes the backbone and trains only a linear classifier, CLAMP achieves competitive performance with state-of-the-art self-supervised models. Furthermore, our analysis reveals that neural manifolds corresponding to different categories emerge naturally and are effectively separated in the learned representation space, highlighting the potential of CLAMP to bridge insights from physics, neural science, and machine learning.

We introduce *BecomingLit*, a novel method for reconstructing relightable, high-resolution head avatars that can be rendered from novel viewpoints at interactive rates. Therefore, we propose a new low-cost light stage capture setup, tailored specifically towards capturing faces. Using this setup, we collect a novel dataset consisting of diverse multi-view sequences of numerous subjects under varying illumination conditions and facial expressions. By leveraging our new dataset, we introduce a new relightable avatar representation based on 3D Gaussian primitives that we animate with a parametric head model and an expression-dependent dynamics module. We propose a new hybrid neural shading approach, combining a neural diffuse BRDF with an analytical specular term. Our method reconstructs disentangled materials from our dynamic light stage recordings and enables all-frequency relighting of our avatars with both point lights and environment maps. In addition, our avatars can easily be animated and controlled from monocular videos. We validate our approach in extensive experiments on our dataset, where we consistently outperform existing state-of-the-art methods in relighting and reenactment by a significant margin.

Constrained reinforcement learning (RL) seeks high-performance policies under safety constraints. We focus on an offline setting where the agent learns from a fixed dataset—a common requirement in realistic tasks to prevent unsafe exploration. To address this, we propose Diffusion-Regularized Constrained Offline Reinforcement Learning (DRCORL), which first uses a diffusion model to capture the behavioral policy from offline data and then extracts a simplified policy to enable efficient inference. We further apply gradient manipulation for safety adaptation, balancing the reward objective and constraint satisfaction. This approach leverages high-quality offline data while incorporating safety requirements. Empirical results show that DRCORL achieves reliable safety performance, fast inference, and strong reward outcomes across robot learning tasks. Compared to existing safe offline RL methods, it consistently meets cost limits and performs well with the same hyperparameters, indicating practical applicability in real-world scenarios. We open-source our implementation at https://github.com/JamesJunyuGuo/DRCORL.

Privacy and security concerns are becoming increasingly critical for recommender systems, as model extraction attack provides an effective way to probe system robustness by replicating the model’s recommendation logic — potentially exposing sensitive user preferences and proprietary algorithmic knowledge. Despite the promising performance of existing model extraction methods, they still face two key challenges: unrealistic assumptions on the requirement of accessible member or surrogate data and generalization problem where surrogate model architecture constraints lead to overfitting on generated data. To tackle these challenges, in this paper, we first thoroughly analyze how the architecture of surrogate models influences extraction attack performance, highlighting the superior effectiveness of the graph convolution architecture. Based on this, we propose a novel Data-free Black-box Graph convolution-based Recommender Model Extraction method, dubbed DBGRME. Specifically, DBGRME contains: (1) an interaction generator to alleviate the need for member data requirements in a data-free scenario; and (2) a generalization-aware graph convolution-based surrogate model to capture diverse and complex recommender interaction patterns for mitigating the overfitting issue. Experimental results on various datasets and victim models demonstrate the superiority of our attack in data-free scenarios (e.g., surpassing PTQ data-require methods with 17.4% improvement on LightGCN). Code is available: \url{https://github.com/Vencent-Won/DBGRME.git}.