NeurIPS 2025 论文列表

Graph Neural Networks (GNNs) have achieved remarkable success in a wide range of applications. However, when trained on limited or low-diversity datasets, GNNs are prone to overfitting and memorization, which impacts their generalization. To address this, graph data augmentation (GDA) has become a crucial task to enhance the performance and generalization of GNNs. Traditional GDA methods employ simple transformations that result in limited performance gains. Although recent diffusion-based augmentation methods offer improved results, they are sparse, task-specific, and constrained by class labels. In this work, we propose a more general and effective diffusion-based GDA framework that is task-agnostic and label-free. For better training stability and reduced computational cost, we employ a graph variational auto-encoder (GVAE) to learn a compact latent graph representation. A diffusion model is used in the learned latent space to generate both consistent and diverse augmentations. For a fixed augmentation budget, our algorithm selects a subset of samples that would benefit the most from the augmentation. To further improve performance, we also perform test-time augmentation, leveraged by the label-free nature of our method. Thanks to the efficient utilization of GVAE and latent diffusion, our algorithm significantly enhances machine learning safety measures, including calibration, robustness to corruptions, and prediction consistency. Moreover, our method has shown improved robustness against four types of adversarial attacks and achieves better generalization performance. To demonstrate the effectiveness of the proposed method, we compare it with 30 existing methods on 12 benchmark datasets across node classification, link prediction, and graph classification in various learning settings, including semi-supervised, supervised, and long-tailed data distributions. The code will soon be made publicly available.

Multi-frame video enhancement tasks aim to improve the spatial and temporal resolution and quality of video sequences by leveraging temporal information from multiple frames, which are widely used in streaming video processing, surveillance, and generation. Although numerous Transformer-based enhancement methods have achieved impressive performance, their computational and memory demands hinder deployment on edge devices. Quantization offers a practical solution by reducing the bit-width of weights and activations to improve efficiency. However, directly applying existing quantization methods to video enhancement tasks often leads to significant performance degradation and loss of fine details. This stems from two limitations: (a) inability to allocate varying representational capacity across frames, which results in suboptimal dynamic range adaptation; (b) over-reliance on full-precision teachers, which limits the learning of low-bit student models. To tackle these challenges, we propose a novel quantization method for video enhancement: Progressive Multi-Frame Quantization for Video Enhancement (PMQ-VE). This framework features a coarse-to-fine two-stage process: Backtracking-based Multi-Frame Quantization (BMFQ) and Progressive Multi-Teacher Distillation (PMTD). BMFQ utilizes a percentile-based initialization and iterative search with pruning and backtracking for robust clipping bounds. PMTD employs a progressive distillation strategy with both full-precision and multiple high-bit (INT) teachers to enhance low-bit models' capacity and quality. Extensive experiments demonstrate that our method outperforms existing approaches, achieving state-of-the-art performance across multiple tasks and benchmarks. The code will be made publicly available.

Recent text-to-image systems face limitations in handling multimodal inputs and complex reasoning tasks. We introduce MindOmni, a unified multimodal large language model that addresses these challenges by incorporating reasoning generation through reinforcement learning. MindOmni leverages a three-phase training strategy: i) design of a unified vision language model with a decoder-only diffusion module, ii) supervised fine-tuning with Chain-of-Thought (CoT) instruction data, and iii) our proposed Reasoning Generation Policy Optimization (RGPO) algorithm, utilizing multimodal feedback to effectively guide policy updates. Experimental results demonstrate that MindOmni outperforms existing models, achieving impressive performance on both understanding and generation benchmarks, meanwhile showcasing advanced fine-grained reasoning generation capabilities, especially with mathematical reasoning instruction. All codes will be made public.

Diffusion models have established themselves as leading techniques for image generation. However, their reliance on an iterative denoising process results in slow sampling speeds, which limits their applicability to interactive and creative applications. An approach to overcoming this limitation involves distilling multistep diffusion models into efficient one-step generators. However, existing distillation methods typically suffer performance degradation or require complex iterative training procedures which increase their complexity and computational cost. In this paper, we propose Contrastive Energy Distillation (CED), a simple yet effective approach to distill multistep diffusion models into effective one-step generators. Our key innovation is the introduction of an unnormalized joint energy-based model (EBM) that represents the generator and an auxiliary score model. CED optimizes a Noise Contrastive Estimation (NCE) objective to efficiently transfers knowledge from a multistep teacher diffusion model without additional modules or iterative training complexity. We further show that CED implicitly optimizes the KL divergence between the distributions modeled by the multistep diffusion model and the one-step generator. We present results of experiments which demonstrate that CED achieves competitive performance with the representative baselines for distilling multistep diffusion models while maintaining excellent memory efficiency.

Generalizing to complex and temporally extended task objectives and safety constraints remains a critical challenge in reinforcement learning (RL). Linear temporal logic (LTL) offers a unified formalism to specify such requirements, yet existing methods are limited in their abilities to handle nested long-horizon tasks and safety constraints, and cannot identify situations when a subgoal is not satisfiable and an alternative should be sought. In this paper, we introduce GenZ-LTL, a method that enables zero-shot generalization to arbitrary LTL specifications. GenZ-LTL leverages the structure of Büchi automata to decompose an LTL task specification into sequences of reach-avoid subgoals. Contrary to the current state-of-the-art method that conditions on subgoal sequences, we show that it is more effective to achieve zero-shot generalization by solving these reach-avoid problems $\textit{one subgoal at a time}$ through proper safe RL formulations. In addition, we introduce a novel subgoal-induced observation reduction technique that can mitigate the exponential complexity of subgoal-state combinations under realistic assumptions. Empirical results show that GenZ-LTL substantially outperforms existing methods in zero-shot generalization to unseen LTL specifications.

Despite recent efforts in Large Language Model (LLM) safety and alignment, current adversarial attacks on frontier LLMs can still consistently force harmful generations. Although adversarial training has been widely studied and shown to significantly improve the robustness of traditional machine learning models, its strengths and weaknesses in the context of LLMs are less understood. Specifically, while existing discrete adversarial attacks are effective at producing harmful content, training LLMs with concrete adversarial prompts is often computationally expensive, leading to reliance on continuous relaxations. At the same time, despite their effectiveness and generalization capabilities, training with continuous perturbations does not always capture the full spectrum of vulnerabilities exploited by discrete attacks. In this work, we aim to bridge this gap by introducing MIXAT, a novel method that combines stronger discrete and faster continuous attacks during training. We rigorously evaluate MIXAT across a wide spectrum of state-of-the-art attacks, proposing the *At Least One Attack Success Rate* (ALO-ASR) metric to capture the worst-case vulnerability of models. We show MIXAT achieves substantially better robustness (ALO-ASR $< 20\%$) compared to prior defenses (ALO-ASR $> 50\%$), while maintaining a runtime comparable to methods based on continuous relaxations. We further analyze MIXAT in realistic deployment settings, exploring how chat templates, quantization, low-rank adapters, and temperature affect both adversarial training and evaluation, revealing additional blind spots in current methodologies. Our results demonstrate that MIXAT discrete-continuous defense offers a principled and superior robustness-accuracy tradeoff with minimal computational overhead, highlighting its promise for building safer LLMs. We provide our code and models at https://github.com/insait-institute/MixAT.

Visual Autoregressive (VAR) modeling has garnered significant attention for its innovative next-scale prediction approach, which yields substantial improvements in efficiency, scalability, and zero-shot generalization. Nevertheless, the coarse-to-fine methodology inherent in VAR results in exponential growth of the KV cache during inference, causing considerable memory consumption and computational redundancy. To address these bottlenecks, we introduce ScaleKV, a novel KV cache compression framework tailored for VAR architectures. ScaleKV leverages two critical observations: varying cache demands across transformer layers and distinct attention patterns at different scales. Based on these insights, ScaleKV categorizes transformer layers into two functional groups: drafters and refiners. Drafters exhibit dispersed attention across multiple scales, thereby requiring greater cache capacity. Conversely, refiners focus attention on the current token map to process local details, consequently necessitating substantially reduced cache capacity. ScaleKV optimizes the multi-scale inference pipeline by identifying scale-specific drafters and refiners, facilitating differentiated cache management tailored to each scale. Evaluation on the state-of-the-art text-to-image VAR model family, Infinity, demonstrates that our approach effectively reduces the required KV cache memory to 10% while preserving pixel-level fidelity.

Test-time adaptation (TTA) aims to adapt a source model to a target domain using only test data. Existing methods predominantly rely on unsupervised entropy minimization or its variants, which suffer from degeneration, leading to trivial solutions with low-entropy but inaccurate predictions. In this work, we identify *entropy-deceptive* (ED) samples, instances where the model makes highly confident yet incorrect predictions, as the underlying cause of degeneration. Further, we reveal that the gradients of entropy minimization in TTA have an intrinsic low-dimensional structure, driven primarily by *entropy-truthful* (ET) samples whose gradients are highly correlated. In contrast, ED samples have scattered, less correlated gradients. Leveraging this observation, we show that the detrimental impact of ED samples can be suppressed by constraining model updates within the principal subspace of backward gradients. Building on this insight, we propose LCoTTA, a lifelong continual TTA method that tracks the principal subspace of gradients online and utilizes their projections onto this subspace for adaptation. Further, we provide theoretical analysis to show that the proposed subspace-based method can enhance the robustness against detrimental ED samples. Extensive experiments demonstrate that LCoTTA effectively overcomes degeneration and significantly outperforms existing methods in long-term continual adaptation scenarios. Code is available online.

Deep learning models often struggle with distribution shifts between training and deployment environments. Distributionally Robust Optimization (DRO) offers a promising framework by optimizing worst-case performance over a set of candidate distributions, which is called as the \emph{uncertainty set}. However, the efficacy of DRO heavily depends on the design of uncertainty set, and existing methods often perform suboptimally due to inappropriate and inflexible uncertainty sets. In this work, we first propose a novel perspective that casts entropy-regularized Wasserstein DRO as a dynamic process of distributional exploration and semantic alignment, both driven by optimal transport (OT). This unified viewpoint yields two key new techniques: \emph{semantic calibration}, which bootstraps semantically meaningful transport costs via inverse OT, and \emph{adaptive refinement}, which adjusts uncertainty set using OT-driven feedback. Together, these components form an exploration-and-feedback system, where the transport costs and uncertainty set evolve jointly during training, enabling the model to better adapt to potential distribution shifts. Moreover, we provide an in-depth analysis on this adaptive process and prove the theoretical convergence guarantee. Finally, we present our experimental results across diverse distribution shift scenarios, which demonstrate that our approach significantly outperforms existing methods, achieving state-of-the-art robustness.

We introduce Open-Reasoner-Zero, the first open source implementation of large-scale reasoning-oriented RL training on the base model focusing on scalability, simplicity and accessibility. Through extensive experiments, we demonstrate that a minimalist approach, vanilla PPO with GAE ($\lambda=1$, $\gamma=1$) and straightforward rule-based rewards, without any KL regularization, is sufficient to scale up both benchmark performance and response length, replicating the scaling phenomenon observed in DeepSeek-R1-Zero. Using the same base model as DeepSeek-R1-Zero-Qwen-32B, our implementation achieves superior performance across AIME2024, MATH500, and GPQA Diamond, while demonstrating remarkable efficiency—requiring only 1/10 of the training steps compared to the DeepSeek-R1-Zero pipeline. We validate that this recipe generalizes well across diverse training domains and different model families without algorithmic modifications. Moreover, our analysis not only covers training dynamics and ablation for critical design choices, but also quantitatively show how the learned critic in Reasoner-Zero training effectively identifies and devalues repetitive response patterns, yielding more robust advantage estimations and enhancing training stability. Embracing the principles of open-source, we release our source code, parameter settings, training data, and model weights across various sizes, fostering reproducibility and encouraging further exploration of the properties of related models.

Adversarial examples crafted on one model often exhibit poor transferability to others, hindering their effectiveness in black-box settings. This limitation arises from two key factors: (i) \emph{decision-boundary variation} across models and (ii) \emph{representation drift} in feature space. We address these challenges through a new perspective that frames transferability for \emph{untargeted attacks} as a \emph{consensus-robust optimization} problem: adversarial perturbations should remain effective across a neighborhood of plausible target models. To model this uncertainty, we introduce two complementary perturbation channels: a \emph{parameter channel}, capturing boundary shifts via weight perturbations, and a \emph{representation channel}, addressing feature drift via stochastic blending of clean and adversarial activations. We then propose \emph{CORTA} (COnsensus--Robust Transfer Attack), a lightweight attack instantiated from this robust formulation using two first-order strategies: (i) sensitivity regularization based on the squared Frobenius norm of logits’ Jacobian with respect to weights, and (ii) Monte Carlo sampling for blended feature representations. Our theoretical analysis provides a certified lower bound linking these approximations to the robust objective. Extensive experiments on CIFAR-100 and ImageNet show that CORTA significantly outperforms state-of-the-art transfer-based methods---including ensemble approaches---across CNN and Vision Transformer targets. Notably, CORTA achieves a \emph{19.1 percentage-point gain in transfer success rate over the best prior method} while using only a single surrogate model.

Naive DDIM inversion process usually suffers from a trajectory deviation issue, i.e., the latent trajectory during reconstruction deviates from the one during inversion. To alleviate this issue, previous methods either learn to mitigate the deviation or design cumbersome compensation strategy to reduce the mismatch error, exhibiting substantial time and computation cost. In this work, we present a nearly free-lunch method (named FreeInv) to address the issue more effectively and efficiently. In FreeInv, we randomly transform the latent representation and keep the transformation the same between the corresponding inversion and reconstruction time-step. It is motivated from a statistical perspective that an ensemble of DDIM inversion processes for multiple trajectories yields a smaller trajectory mismatch error on expectation. Moreover, through theoretical analysis and empirical study, we show that FreeInv performs an efficient ensemble of multiple trajectories. FreeInv can be freely integrated into existing inversion-based image and video editing techniques. Especially for inverting video sequences, it brings more significant fidelity and efficiency improvements. Comprehensive quantitative and qualitative evaluation on PIE benchmark and DAVIS dataset shows that FreeInv remarkably outperforms conventional DDIM inversion, and is competitive among previous state-of-the-art inversion methods, with superior computation efficiency.

Dynamic graphs exhibit complex temporal dynamics due to the interplay between evolving node features and changing network structures. Recently, Graph Neural Controlled Differential Equations (Graph Neural CDEs) successfully adapted Neural CDEs from paths on Euclidean domains to paths on graph domains. Building on this foundation, we introduce \textit{Permutation Equivariant Graph Neural CDEs}, which project Graph Neural CDEs onto permutation equivariant function spaces. This significantly reduces the model's parameter count without compromising representational power, resulting in more efficient training and improved generalisation. We empirically demonstrate the advantages of our approach through experiments on simulated dynamical systems and real-world tasks, showing improved performance in both interpolation and extrapolation scenarios.

Mental visualization, the ability to construct and manipulate visual representations internally, is a core component of human cognition and plays a vital role in tasks involving reasoning, prediction, and abstraction. Despite the rapid progress of Multimodal Large Language Models (MLLMs), current benchmarks primarily assess passive visual perception, offering limited insight into the more active capability of internally constructing visual patterns to support problem solving. Yet mental visualization is a critical cognitive skill in humans, supporting abilities such as spatial navigation, predicting physical trajectories, and solving complex visual problems through imaginative simulation. To bridge this gap, we introduce Hyperphantasia, a synthetic benchmark designed to evaluate the mental visualization abilities of MLLMs through four carefully constructed puzzles. Each task is procedurally generated and presented at three difficulty levels, enabling controlled analysis of model performance across increasing complexity. Our comprehensive evaluation of state-of-the-art models reveals a substantial gap between the performance of humans and MLLMs. Additionally, we explore the potential of reinforcement learning to improve visual simulation capabilities. Our findings suggest that while some models exhibit partial competence in recognizing visual patterns, robust mental visualization remains an open challenge for current MLLMs.

Recently, Flow Matching models have pushed the boundaries of high-fidelity data generation across a wide range of domains. It typically employs a single large network to learn the entire generative trajectory from noise to data. Despite their effectiveness, this design struggles to capture distinct signal characteristics across timesteps simultaneously and incurs substantial inference costs due to the iterative evaluation of the entire model. To address these limitations, we propose Blockwise Flow Matching (BFM), a novel framework that partitions the generative trajectory into multiple temporal segments, each modeled by smaller but specialized velocity blocks. This blockwise design enables each block to specialize effectively in its designated interval, improving inference efficiency and sample quality. To further enhance generation fidelity, we introduce a Semantic Feature Guidance module that explicitly conditions velocity blocks on semantically rich features aligned with pretrained representations. Additionally, we propose a lightweight Feature Residual Approximation strategy that preserves semantic quality while significantly reducing inference cost. Extensive experiments on ImageNet 256x256 demonstrate that BFM establishes a substantially improved Pareto frontier over existing Flow Matching methods, achieving 2.1x to 4.9x accelerations in inference complexity at comparable generation performance.

Despite the impressive progress of recent pretraining methods on multimodal tasks, existing methods are inherently biased towards either spatial modeling (e.g., CLIP) or temporal modeling (e.g., V-JEPA), limiting their joint capture of spatial details and temporal dynamics. To this end, we propose UniViT, a cluster-driven unified self-supervised learning framework that effectively captures the structured semantics of both image spatial content and video temporal dynamics through event-level and object-level clustering and discrimination. Specifically, we leverage offline clustering to generate semantic clusters across both modalities. For videos, multi-granularity event-level clustering progressively expands from single-event to structured multi-event segments, capturing coarse-to-fine temporal semantics; for images, object-level clustering captures fine-grained spatial semantics. However, while global clustering provides semantically consistent clusters, it lacks modeling of structured semantic relations (e.g., temporal event structures). To address this, we introduce a contrastive objective that leverages these semantic clusters as pseudo-label supervision to explicitly enforce structural constraints, including temporal event relations and spatial object co-occurrences, capturing structured semantics beyond categories. Meanwhile, UniViT jointly embeds structured object-level and event-level semantics into a unified representation space. Furthermore, UniViT introduces two key components: (i) Unified Rotary Position Embedding integrates relative positional embedding with frequency-aware dimension allocation to support position-invariant semantic learning and enhance the stability of structured semantics in the discrimination stage; and (ii) Variable Spatiotemporal Streams adapt to inputs of varying frame lengths, addressing the rigidity of conventional fixed-input approaches. Extensive experiments across varying model scales demonstrate that UniViT achieves state-of-the-art performance on linear probing, attentive probing, question answering, and spatial understanding tasks.

Agent-Based Models (ABMs) are powerful tools for studying emergent properties in complex systems. In ABMs, agent behaviors are governed by local interactions and stochastic rules. However, these rules are ad hoc and, in general, non-differentiable, limiting the use of gradient-based methods for optimization, and thus integration with real-world data. We propose a novel framework to learn a differentiable surrogate of any ABM by observing its generated data. Our method combines diffusion models to capture behavioral stochasticity and graph neural networks to model agent interactions. Distinct from prior surrogate approaches, our method introduces a fundamental shift: rather than approximating system-level outputs, it models individual agent behavior directly, preserving the decentralized, bottom-up dynamics that define ABMs. We validate our approach on two ABMs (Schelling's segregation model and a Predator-Prey ecosystem) showing that it replicates individual-level patterns and accurately forecasts emergent dynamics beyond training. Our results demonstrate the potential of combining diffusion models and graph learning for data-driven ABM simulation.

LLM-based agent systems are emerging as a new software paradigm and have been widely adopted across diverse domains such as medicine, robotics, and programming. However, maintaining these systems requires substantial effort, as they are inevitably prone to bugs and continually evolve to meet changing external requirements. Therefore, automatically resolving agent issues (i.e.,bug reports or feature requests) is a crucial and challenging task. While recent software engineering (SE) agents (e.g., SWE-agent) have shown promise in addressing issues in traditional software systems, it remains unclear how effectively they can resolve real-world issues in agent systems, which differ significantly from traditional software. To fill this gap, we first manually analyze 201 real-world agent issues and identify common categories of agent issues. We then spend 500 person-hours constructing AgentIssue-bench, a reproducible benchmark comprising 50 agent issue resolution tasks (each with an executable environment and failure-triggering tests). We further evaluate state-of-the-art SE agents on AgentIssue-bench and reveal their limited effectiveness (\.e., with only 0.67% - 4.67% resolution rates). These results underscore the unique challenges of maintaining agent systems compared to traditional software, highlighting the need for further research to develop advanced SE agents for resolving agent issues.

Mass spectrometry (MS) plays a critical role in molecular identification, significantly advancing scientific discovery. However, structure elucidation from MS data remains challenging due to the scarcity of annotated spectra. While large-scale pretraining has proven effective in addressing data scarcity in other domains, applying this paradigm to mass spectrometry is hindered by the complexity and heterogeneity of raw spectral signals. To address this, we propose MS-BART, a unified modeling framework that maps mass spectra and molecular structures into a shared token vocabulary, enabling cross-modal learning through large-scale pretraining on reliably computed fingerprint–molecule datasets. Multi-task pretraining objectives further enhance MS-BART's generalization by jointly optimizing denoising and translation task. The pretrained model is subsequently transferred to experimental spectra through finetuning on fingerprint predictions generated with MIST, a pre-trained spectral inference model, thereby enhancing robustness to real-world spectral variability. While finetuning alleviates the distributional difference, MS-BART still suffers molecular hallucination and requires further alignment. We therefore introduce a chemical feedback mechanism that guides the model toward generating molecules closer to the reference structure. Extensive evaluations demonstrate that MS-BART achieves SOTA performance across 5/12 key metrics on MassSpecGym and NPLIB1 and is faster by one order of magnitude than competing diffusion-based methods, while comprehensive ablation studies systematically validate the model's effectiveness and robustness. We provide the data and code at [https://github.com/OpenDFM/MS-BART](https://github.com/OpenDFM/MS-BART).