NeurIPS 2025 论文列表

Large Language Models (LLMs) have shown remarkable capabilities in reasoning, exemplified by the success of OpenAI-o1 and DeepSeek-R1. However, integrating reasoning with external search processes remains challenging, especially for complex multi-hop questions requiring multiple retrieval steps. We propose ReSearch, a novel framework that trains LLMs to Reason with Search via reinforcement learning without using any supervised data on reasoning steps. Our approach treats search operations as integral components of the reasoning chain, where when and how to perform searches is guided by text-based thinking, and search results subsequently influence further reasoning. We train ReSearch on Qwen2.5-7B(-Instruct) and Qwen2.5-32B(-Instruct) models and conduct extensive experiments. Despite being trained on only one dataset, our models demonstrate strong generalizability across various benchmarks. Analysis reveals that ReSearch naturally elicits advanced reasoning capabilities such as reflection and self-correction during the reinforcement learning process.

Vision-Language Models (VLMs) integrate visual knowledge with the analytical capabilities of Large Language Models (LLMs) through supervised visual instruction tuning, using image-question-answer triplets. However, the potential of VLMs trained without supervised instruction remains largely unexplored. This study validates that VLMs possess inherent self-refinement capabilities, enabling them to generate high-quality supervised data without external inputs and thereby learn autonomously. Specifically, to stimulate the self-refinement ability of VLMs, we propose a self-refinement framework based on a Triangular Consistency principle: within the image-query-answer triangle, any masked elements should be consistently and accurately reconstructed. The framework involves three steps: (1) We enable the instruction generation ability of VLMs by adding multi-task instruction tuning like image$\rightarrow$question-answer or image-answer$\rightarrow$question. (2) We generate image-query-answer triplets from unlabeled images and use the Triangular Consistency principle for filtering. (3) The model is further updated using the filtered synthetic data. To investigate the underlying mechanisms behind this self-refinement capability, we conduct a theoretical analysis from a causal perspective. Using the widely recognized LLaVA-1.5 as our baseline, our experiments reveal that the model can autonomously achieve consistent, though deliberately modest, improvements across multiple benchmarks without any external supervision, such as human annotations or environmental feedback. We expect that the insights of this study on the self-refinement ability of VLMs can inspire future research on the learning mechanism of VLMs. Code is available at https://github.com/dengyl20/SRF-LLaVA-1.5.

Graphs are complex, non-Euclidean structures that require specialized models, such as Graph Neural Networks (GNNs), Graph Transformers, or kernel-based approaches, to effectively capture their relational patterns. This inherent complexity makes explaining GNNs decisions particularly challenging. Most existing explainable AI (XAI) methods for GNNs focus on identifying influential nodes or extracting subgraphs that highlight relevant motifs. However, these approaches often fall short of clarifying how such elements contribute to the final prediction. To overcome this limitation, logic-based explanations aim to derive explicit logical rules that reflect the model's decision-making process. Current logic-based methods are limited to post-hoc analyzes and are predominantly applied to graph classification, leaving a significant gap in intrinsically explainable GNN architectures. In this paper, we explore the potential of integrating logic reasoning directly into graph learning. We introduce LogiX-GIN, a novel, self-explainable GNN architecture that incorporates logic layers to produce interpretable logical rules as part of the learning process. Unlike post-hoc methods, LogiX-GIN provides faithful, transparent, and inherently interpretable explanations aligned with the model's internal computations. We evaluate LogiX-GIN across several graph-based tasks and show that it achieves competitive predictive performance while delivering clear, logic-based insights into its decision-making process.

Graph Machine Learning is essential for understanding and analyzing relational data. However, privacy-sensitive applications demand the ability to efficiently remove sensitive information from trained graph neural networks (GNNs), avoiding the unnecessary time and space overhead caused by retraining models from scratch. To address this issue, Graph Unlearning (GU) has emerged as a critical solution to support dynamic graph updates while ensuring privacy compliance. Unlike machine unlearning in computer vision or other fields, GU faces unique difficulties due to the non-Euclidean nature of graph data and the recursive message-passing mechanism of GNNs. Additionally, the diversity of downstream tasks and the complexity of unlearning requests further amplify these challenges. Despite the proliferation of diverse GU strategies, the absence of a benchmark providing fair comparisons for GU, and the limited flexibility in combining downstream tasks and unlearning requests, have yielded inconsistencies in evaluations, hindering the development of this domain. To fill this gap, we present OpenGU, the first GU benchmark, where 16 SOTA GU algorithms and 37 multi-domain datasets are integrated, enabling various downstream tasks with 13 GNN backbones when responding to flexible unlearning requests. Through extensive experimentation, we have drawn $10$ crucial conclusions about existing GU methods, while also gaining valuable insights into their limitations, shedding light on potential avenues for future research. Our code is available at \href{https://github.com/bwfan-bit/OpenGU}{https://github.com/bwfan-bit/OpenGU}.

In this paper, we re-introduce the Curse of Depth, a concept that re-introduces, explains, and addresses the recent observation in modern Large Language Models (LLMs) where deeper layers are much less effective than expected. We first confirm the wide existence of this phenomenon across the most popular families of LLMs, such as Llama, Mistral, DeepSeek, and Qwen. Our analysis, theoretically and empirically, identifies that the underlying reason for the ineffectiveness of deep layers in LLMs is the widespread usage of Pre-Layer Normalization (Pre-LN). While Pre-LN stabilizes the training of Transformer LLMs, its output variance exponentially grows with the model depth, which undesirably causes the derivative of the deep Transformer blocks to be an identity matrix, and therefore barely contributes to the training. To resolve this training pitfall, we propose LayerNorm Scaling, which scales the variance of output of the layer normalization inversely by the square root of its depth. This simple modification mitigates the output variance explosion of deeper Transformer layers, improving their contribution. Our experimental results, spanning model sizes from 130M to 7B, demonstrate that \ours significantly enhances LLM pre-training performance compared to Pre-LN. Moreover, this improvement seamlessly carries over to supervised fine-tuning. All these gains can be attributed to the fact that LayerNorm Scaling enables deeper layers to contribute more effectively during training.

Matrix factorization is a fundamental method in statistics and machine learning for inferring and summarizing structure in multivariate data. Modern data sets often come with "side information" of various forms (images, text, graphs) that can be leveraged to improve estimation of the underlying structure. However, existing methods that leverage side information are limited in the types of data they can incorporate, and they assume specific parametric models. Here, we introduce a novel method for this problem, *covariate-moderated empirical Bayes matrix factorization* (cEBMF). cEBMF is a modular framework that accepts any type of side information that is processable by a probabilistic model or a neural network. The cEBMF framework can accommodate different assumptions and constraints on the factors through the use of different priors, and it adapts these priors to the data. We demonstrate the benefits of cEBMF in simulations and in analyses of spatial transcriptomics and collaborative filtering data. A PyTorch-based implementation of cEBMF with flexible priors is available at https://github.com/william-denault/cebmf_torch.

Deep neural networks achieve state-of-the-art results for accelerated MRI reconstruction. Most research on deep learning based imaging focuses on improving neural network architectures trained and evaluated on fixed and homogeneous training and evaluation data. In this work, we investigate data curation strategies for improving MRI reconstruction. We assemble a large dataset of raw k-space data from 18 public sources consisting of 1.1M images and construct a diverse evaluation set comprising 48 test sets, capturing variations in anatomy, contrast, number of coils, and other key factors. We propose and study different data filtering strategies to enhance performance of current state-of-the-art neural networks for accelerated MRI reconstruction. Our experiments show that filtering the training data leads to consistent, albeit modest, performance gains. These performance gains are robust across different training set sizes and accelerations, and we find that filtering is particularly beneficial when the proportion of in-distribution data in the unfiltered training set is low.

We present in this paper a novel post-training quantization (PTQ) method, dubbed AccuQuant, for diffusion models. We show analytically and empirically that quantization errors for diffusion models are accumulated over denoising steps in a sampling process. To alleviate the error accumulation problem, AccuQuant minimizes the discrepancies between outputs of a full-precision diffusion model and its quantized version within a couple of denoising steps. That is, it simulates multiple denoising steps of a diffusion sampling process explicitly for quantization, accounting the accumulated errors over multiple denoising steps, which is in contrast to previous approaches to imitating a training process of diffusion models, namely, minimizing the discrepancies independently for each step. We also present an efficient implementation technique for AccuQuant, together with a novel objective, which reduces a memory complexity significantly from $\mathcal{O}(n)$ to $\mathcal{O}(1)$, where $n$ is the number of denoising steps. We demonstrate the efficacy and efficiency of AccuQuant across various tasks and diffusion models on standard benchmarks.

Most existing transfer learning algorithms for high-dimensional models employ a two-step regularization framework, whose success heavily hinges on the assumption that the pre-trained model closely resembles the target. To relax this assumption, we propose a co-regularization process to directly exploit beneficial knowledge from the source domain for high-dimensional generalized linear models. The proposed method learns the target parameter by constraining the source parameters to be close to the target one, thereby preventing fine-tuning failures caused by significantly deviated pre-trained parameters. Our theoretical analysis demonstrates that the proposed method accommodates a broader range of sources than existing two-step frameworks, thus being more robust to less similar sources. Its effectiveness is validated through extensive empirical studies.

Most multimodal models treat every negative pair alike, ignoring the ambiguous negatives that differ from the positive by only a small detail. We propose Boundary-A ware Curriculum with Local Attention(BACL), a lightweight add-on that turns these borderline cases into a curriculum signal. A Boundary-aware Negative Sampler gradually raises difficulty, while a Contrastive Local Attention loss highlights where the mismatch occurs. The two modules are fully differentiable and work with any off-the-shelf dual encoder. Theory predicts a fast $\tilde{\mathcal{O}}(1/n)$ error rate; practice shows up to +32 \% R@1 over CLIP and new SOTA on four large-scale benchmarks, all without extra labels.

Large language models (LLMs) have shown remarkable progress in mathematical problem-solving, but evaluation has largely focused on problems that have exact analytical solutions or involve formal proofs, often overlooking approximation-based problems ubiquitous in applied science and engineering. To fill this gap, we build on prior work and present $\textbf{HARDMath2}$, a dataset of 211 original problems covering the core topics in an introductory graduate applied math class, including boundary-layer analysis, WKB methods, asymptotic solutions of nonlinear partial differential equations, and the asymptotics of oscillatory integrals. This dataset was designed and verified by the students and instructors of a core graduate applied mathematics course at Harvard. We build the dataset through a novel collaborative environment that challenges students to write and refine difficult problems consistent with the class syllabus, peer-validate solutions, test different models, and automatically check LLM-generated solutions against their own answers and numerical ground truths. Evaluation results show that leading frontier models still struggle with many of the problems in the dataset, highlighting a gap in the mathematical reasoning skills of current LLMs. Importantly, students identified strategies to create increasingly difficult problems by interacting with the models and exploiting common failure modes. This back-and-forth with the models not only resulted in a richer and more challenging benchmark but also led to qualitative improvements in the students' understanding of the course material, which is increasingly important as we enter an age where state-of-the-art language models can solve many challenging problems across a wide domain of fields.

Existing interpolation methods use pre‑trained video diffusion priors to generate intermediate frames between sparsely sampled keyframes. In the absence of 3D geometric guidance, these methods struggle to produce plausible results for complex, articulated human motions and offer limited control over the synthesized dynamics. In this paper, we introduce PoseFuse3D Keyframe Interpolator (PoseFuse3D-KI), a novel framework that integrates 3D human guidance signals into the diffusion process for Controllable Human-centric Keyframe Interpolation (CHKI). To provide rich spatial and structural cues for interpolation, our PoseFuse3D, a 3D‑informed control model, features a novel SMPL‑X encoder that encodes and aggregates 3D geometry and shape into the 2D latent conditioning space, alongside a fusion network that integrates these 3D cues with 2D pose embeddings. For evaluation, we build CHKI-Video, a new dataset annotated with both 2D poses and 3D SMPL‑X parameters. We show that PoseFuse3D-KI consistently outperforms state-of-the-art baselines on CHKI-Video, achieving a 9\% improvement in PSNR and a 38\% reduction in LPIPS. Comprehensive ablations demonstrate that our PoseFuse3D model improves interpolation fidelity.

Event cameras offer unique advantages in scenarios involving high speed, low light, and high dynamic range, yet their asynchronous and sparse nature poses significant challenges to efficient spatiotemporal representation learning. Specifically, despite notable progress in the field, effectively modeling the full spatiotemporal context, selectively attending to salient dynamic regions, and robustly adapting to the variable density and dynamic nature of event data remain key challenges. Motivated by these challenges, this paper proposes EventMG, a lightweight, efficient, multilevel Mamba-Graph architecture designed for learning high-quality spatiotemporal event representations. EventMG employs a multilevel approach, jointly modeling information at the micro (single event) and macro (event cluster) levels to comprehensively capture the multi-scale characteristics of event data. At the micro-level, it focuses on spatiotemporal details, employing State Space Model (SSM) based Mamba, to precisely capture long-range dependencies among numerous event nodes. Concurrently, at the macro-level, Component Graphs are introduced to efficiently encode the local semantics and global topology of dense event regions. Furthermore, to better accommodate the dynamic and sparse characteristics of data, we propose the Spatiotemporal-aware Event Scanning Technology (SEST), integrating the Adaptive Perturbation Network (APN) and Multidirectional Scanning Module (MSM), which substantially enhances the model's ability to perceive and focus on key spatiotemporal patterns. By employing this novel collaborative paradigm, EventMG demonstrates the ability to effectively capture multi-level spatiotemporal characteristics of event data while maintaining a low parameter count and linear computational complexity, suggesting a promising direction for event representation learning.

For Large Language Models (LLMs) to be reliably deployed in both everyday and high-stakes domains, knowing when not to answer is equally critical as answering correctly. Real-world user queries, which can be underspecified, ill-posed, or fundamentally unanswerable, require LLMs to reason about uncertainty and selectively abstain---i.e., refuse to answer definitively. However, abstention remains understudied, without a systematic evaluation framework for modern LLMs. In this work, we introduce AbstentionBench: a large-scale benchmark for holistically evaluating abstention across 20 diverse datasets, including questions with unknown answers, underspecification, false premises, subjective interpretations, and outdated information. Evaluating 20 frontier LLMs reveals abstention is an unsolved problem, and one where scaling models is of little use. While recent reasoning LLMs have shown impressive results in complex problem solving, surprisingly, we find that reasoning fine-tuning degrades abstention (by 24\% on average), even for math and science domains on which reasoning models are explicitly trained. We find that while a carefully crafted system prompt can boost abstention in practice, it does not resolve models’ fundamental inability to reason about uncertainty. We release AbstentionBench to foster research into advancing LLM reliability.

Randomized controlled trials (RCTs) often exhibit limited inferential efficiency in estimating treatment effects due to small sample sizes. In recent years, the combination of external controls has gained increasing attention as a means of improving the efficiency of RCTs. However, external controls are not always comparable to RCTs, and direct borrowing without careful evaluation can introduce substantial bias and reduce the efficiency of treatment effect estimation. In this paper, we propose a novel influence-based adaptive sample borrowing approach that effectively quantifies the "comparability'' of each sample in the external controls using influence function theory. Given a selected set of borrowed external controls, we further derive a semiparametric efficient estimator under an exchangeability assumption. Recognizing that the exchangeability assumption may not hold for all possible borrowing sets, we conduct a detailed analysis of the asymptotic bias and variance of the proposed estimator under violations of exchangeability. Building on this bias-variance trade-off, we further develop a data-driven approach to select the optimal subset of external controls for borrowing. Extensive simulations and real-world applications demonstrate that the proposed approach significantly enhances treatment effect estimation efficiency in RCTs, outperforming existing approaches.

Offline reinforcement learning in high-dimensional, discrete action spaces is challenging due to the exponential scaling of the joint action space with the number of sub-actions and the complexity of modeling sub-action dependencies. Existing methods either exhaustively evaluate the action space, making them computationally infeasible, or factorize Q-values, failing to represent joint sub-action effects. We propose \textbf{Bra}nch \textbf{V}alue \textbf{E}stimation (BraVE), a value-based method that uses tree-structured action traversal to evaluate a linear number of joint actions while preserving dependency structure. BraVE outperforms prior offline RL methods by up to $20\times$ in environments with over four million actions.

We analyze the global convergence of the single-timescale actor-critic (AC) algorithm for the infinite-horizon discounted Markov Decision Processes (MDPs) with finite state spaces. To this end, we introduce an elegant analytical framework for handling complex, coupled recursions inherent in the algorithm. Leveraging this framework, we establish that the algorithm converges to an $\epsilon$-close \textbf{globally optimal} policy with a sample complexity of $ O(\epsilon^{-3}) $. This significantly improves upon the existing complexity of $O(\epsilon^{-2})$ to achieve $\epsilon$-close \textbf{stationary policy}, which is equivalent to the complexity of $O(\epsilon^{-4})$ to achieve $\epsilon$-close \textbf{globally optimal} policy using gradient domination lemma. Furthermore, we demonstrate that to achieve this improvement, the step sizes for both the actor and critic must decay as $ O(k^{-\frac{2}{3}}) $ with iteration $k$, diverging from the conventional $O(k^{-\frac{1}{2}}) $ rates commonly used in (non)convex optimization.

The physical sciences are replete with dynamical systems that require the resolution of a wide range of length and time scales. This presents significant computational challenges since direct numerical simulation requires discretization at the finest relevant scales, leading to a high-dimensional state space. In this work, we propose an approach to learn stochastic multiscale models in the form of stochastic differential equations directly from observational data. Drawing inspiration from physics-based multiscale modeling approaches, we resolve the macroscale state on a coarse mesh while introducing a microscale latent state to explicitly model unresolved dynamics. We learn the parameters of the multiscale model using a simulator-free amortized variational inference method with a Product of Experts likelihood that enforces scale separation. We present detailed numerical studies to demonstrate that our learned multiscale models achieve superior predictive accuracy compared to under-resolved direct numerical simulation and closure-type models at equivalent resolution, as well as reduced-order modeling approaches.

The coordinated activity of neural populations underlies myriad brain functions. Manipulating this activity using brain stimulation techniques has great potential for scientific and clinical applications, as it provides a tool to causally influence brain function. To improve the accuracy by which one can manipulate neural activity, it is important to (1) take into account the pre-stimulation brain state, which can influence the brain’s response to stimulation, and (2) adaptively update stimulation parameters over time to compensate for changes in the brain’s response to stimulation. In this work, we propose Online MicroStimulation Optimization (OMiSO), a brain stimulation framework that leverages brain state information to find stimulation parameters that can drive neural population activity toward specified states. OMiSO includes two key advances: i) training a stimulation-response model that leverages the pre-stimulation brain state, and inverting this model to choose the stimulation parameters, and ii) updating this inverse model online using newly-observed responses to stimulation. We tested OMiSO using intracortical microstimulation with a ``Utah'' array and found that it outperformed competing methods that do not incorporate these advances. Taken together, OMiSO provides greater accuracy in achieving specified activity states, thereby advancing neuromodulation technologies for understanding the brain and for treating brain disorders.