NeurIPS 2025 论文列表

Quantum Implicit Neural Representations (QINRs) have emerged as a promising paradigm that leverages parametrised quantum circuits to encode and process classical information. However, significant challenges remain in areas such as ansatz architecture design, the effective utility of quantum-mechanical properties, training efficiency, and the integration with classical modules. This paper advances the field by introducing a novel QINR architecture for 2D image and 3D geometric field learning, which we collectively refer to as Quantum Visual Field (QVF). QVF encodes classical data into quantum statevectors using neural amplitude encoding grounded in a learnable energy manifold, ensuring meaningful Hilbert space embeddings. Our ansatz follows a fully entangled design of learnable parametrised quantum circuits, with quantum (unitary) operations performed in the real Hilbert space, resulting in numerically stable training with fast convergence. QVF does not rely on classical post-processing---in contrast to the previous QINR learning approach---and directly employs measurements to extract learned signals encoded in the ansatz. Experiments on a quantum hardware simulator demonstrate that QVF outperforms existing quantum approach and competes widely used classical foundational baselines in terms of visual representation accuracy across various metrics and model characteristics. We also show applications of QVF in 2D and 3D field completion and 3D shape interpolation, highlighting its practical potential. Project page: \url{https://4dqv.mpi-inf.mpg.de/QVF/}.

Knowledge graphs (KGs), with their structured representation capabilities, offer promising avenue for enhancing Retrieval Augmented Generation (RAG) systems, leading to the development of KG-RAG systems. Nevertheless, existing methods often struggle to achieve effective synergy between system effectiveness and cost efficiency, leading to neither unsatisfying performance nor excessive LLM prompt tokens and inference time. To this end, this paper proposes REMINDRAG, which employs an LLM-guided graph traversal featuring node exploration, node exploitation, and, most notably, memory replay, to improve both system effectiveness and cost efficiency. Specifically, REMINDRAG memorizes traversal experience within KG edge embeddings, mirroring the way LLMs "memorize" world knowledge within their parameters, but in a train-free manner. We theoretically and experimentally confirm the effectiveness of REMINDRAG, demonstrating its superiority over existing baselines across various benchmark datasets and LLM backbones. Our code is available at https://github.com/kilgrims/ReMindRAG.

Time series data is prevalent across numerous fields, necessitating the development of robust and accurate forecasting models. Capturing patterns both within and between temporal and multivariate components is crucial for reliable predictions. We introduce xLSTM-Mixer, a model designed to effectively integrate temporal sequences, joint time-variate information, and multiple perspectives for robust forecasting. Our approach begins with a linear forecast shared across variates, which is then refined by xLSTM blocks. They serve as key elements for modeling the complex dynamics of challenging time series data. xLSTM-Mixer ultimately reconciles two distinct views to produce the final forecast. Our extensive evaluations demonstrate its superior long-term forecasting performance compared to recent state-of-the-art methods while requiring very little memory. A thorough model analysis provides further insights into its key components and confirms its robustness and effectiveness. This work contributes to the resurgence of recurrent models in forecasting by combining them, for the first time, with mixing architectures.

Spatio-temporal trajectory representation learning plays a crucial role in various urban applications such as transportation systems, urban planning, and environmental monitoring. Existing methods can be divided into single-view and multi-view approaches, with the latter offering richer representations by integrating multiple sources of spatio-temporal data. However, these methods often struggle to generalize across diverse urban scenes due to multi-city structural heterogeneity, which arises from the disparities in road networks, grid layouts, and traffic regulations across cities, and the amplified seesaw phenomenon, where optimizing for one city, view, or task can degrade performance in others. These challenges hinder the deployment of trajectory learning models across multiple cities, limiting their real-world applicability. In this work, we propose SMARTraj$^2$, a novel stable multi-city adaptive method for multi-view spatio-temporal trajectory representation learning. Specifically, we introduce a feature disentanglement module to separate domain-invariant and domain-specific features, and a personalized gating mechanism to dynamically stabilize the contributions of different views and tasks. Our approach achieves superior generalization across heterogeneous urban scenes while maintaining robust performance across multiple downstream tasks. Extensive experiments on benchmark datasets demonstrate the effectiveness of SMARTraj$^2$ in enhancing cross-city generalization and outperforming state-of-the-art methods. See our project website at \url{https://github.com/GestaltCogTeam/SMARTraj}.

Graph embeddings play a critical role in graph representation learning, allowing machine learning models to explore and interpret graph-structured data. However, existing methods often rely on opaque, high-dimensional embeddings, limiting interpretability and practical visualization. In this work, we introduce Topological Evolution Rate (TopER), a novel, low-dimensional embedding approach grounded in topological data analysis. TopER simplifies a key topological approach, Persistent Homology, by calculating the evolution rate of graph substructures, resulting in intuitive and interpretable visualizations of graph data. This approach not only enhances the exploration of graph datasets but also delivers competitive performance in graph clustering and classification tasks. Our TopER-based models achieve or surpass state-of-the-art results across molecular, biological, and social network datasets in tasks such as classification, clustering, and visualization.

Large Language Models (LLMs) show strong generalization across diverse tasks, yet the internal decision-making processes behind their predictions remain opaque. In this work, we study the geometry of hidden representations in LLMs through the lens of intrinsic dimension (ID), focusing specifically on decision-making dynamics in a multiple-choice question answering (MCQA) setting. We perform a large-scale study, with 28 open-weight transformer models and estimate ID across layers using multiple estimators, while also quantifying per-layer performance on MCQA tasks. Our findings reveal a consistent ID pattern across models: early layers operate on low-dimensional manifolds, middle layers expand this space, and later layers compress it again, converging to decision-relevant representations. Together, these results suggest LLMs implicitly learn to project linguistic inputs onto structured, low-dimensional manifolds aligned with task-specific decisions, providing new geometric insights into how generalization and reasoning emerge in language models.

Pretrained Large Language Models (LLMs) achieve strong performance across a wide range of tasks, yet exhibit substantial variability in the various layers' training quality with respect to specific downstream applications, limiting their downstream performance. It is therefore critical to estimate layer-wise training quality in a manner that accounts for both model architecture and training data. However, existing approaches predominantly rely on model-centric heuristics (such as spectral statistics, outlier detection, or uniform allocation) while overlooking the influence of data. To address these limitations, we propose **LayerIF**, a data-driven framework that leverages *Influence Functions* to quantify the training quality of individual layers in a principled and task-sensitive manner. By isolating each layer's gradients and measuring the sensitivity of the validation loss to training examples by computing layer-wise influences, we derive data-driven estimates of layer importance. Notably, our method produces *task-specific* layer importance estimates for the *same* LLM, revealing how layers specialize for different test-time evaluation tasks. We demonstrate the utility of our scores by leveraging them for two downstream applications: (a) expert allocation in LoRA-MoE architectures and (b) layer-wise sparsity distribution for LLM pruning. Experiments across multiple LLM architectures demonstrate that our model-agnostic, influence-guided allocation leads to consistent gains in task performance.

Composed Video Retrieval (CoVR) retrieves a target video given a query video and a modification text describing the intended change. Existing CoVR benchmarks emphasize appearance shifts or coarse event changes and therefore do not test the ability to capture subtle, fast-paced temporal differences. We introduce TF-CoVR, the first large-scale benchmark dedicated to temporally fine-grained CoVR. TF-CoVR focuses on gymnastics and diving, and provides 180K triplets drawn from FineGym and FineDiving datasets. Previous CoVR benchmarks, focusing on temporal aspect, link each query to a single target segment taken from the same video, limiting practical usefulness. In TF-CoVR, we instead construct each <query, modification> pair by prompting an LLM with the label differences between clips drawn from different videos; every pair is thus associated with multiple valid target videos (3.9 on average), reflecting real-world tasks such as sports-highlight generation. To model these temporal dynamics, we propose TF-CoVR-Base, a concise two-stage training framework: (i) pre-train a video encoder on fine-grained action classification to obtain temporally discriminative embeddings; (ii) align the composed query with candidate videos using contrastive learning. We conduct the first comprehensive study of image, video, and general multimodal embedding (GME) models on temporally fine-grained composed retrieval in both zero-shot and fine-tuning regimes. On TF-CoVR, TF-CoVR-Base improves zero-shot mAP@50 from 5.92 (LanguageBind) to 7.51, and after fine-tuning raises the state-of-the-art from 19.83 to 27.22.

Efficient equilibrium sampling of molecular conformations remains a core challenge in computational chemistry and statistical inference. Classical approaches such as molecular dynamics or Markov chain Monte Carlo inherently lack amortization; the computational cost of sampling must be paid in-full for each system of interest. The widespread success of generative models has inspired interest into overcoming this limitation through learning sampling algorithms. Despite performing on par with conventional methods when trained on a single system, learned samplers have so far demonstrated limited ability to transfer across systems. We prove that deep learning enables the design of scalable and transferable samplers by introducing Ensemble, a 200 million parameter all-atom transferable normalizing flow trained on a corpus of peptide molecular dynamics trajectories up to 8 residues in length. Ensemble draws zero-shot uncorrelated proposal samples for arbitrary peptide systems, achieving the previously intractable transferability across sequence length, whilst retaining the efficient likelihood evaluation of normalizing flows. Through extensive empirical evaluation we demonstrate the efficacy of Ensemble as a proposal for a variety of sampling algorithms, finding a simple importance sampling-based finetuning procedure to achieve superior performance to established methods such as sequential Monte Carlo. We open-source the Ensemble codebase, model weights, and training dataset, to further stimulate research into amortized sampling methods and finetuning objectives.

Availability attacks, or unlearnable examples, are defensive techniques that allow data owners to modify their datasets in ways that prevent unauthorized machine learning models from learning effectively while maintaining the data's intended functionality. It has led to the release of popular black-box tools (e.g., APIs) for users to upload personal data and receive protected counterparts. In this work, we show that such black-box protections can be substantially compromised if a small set of unprotected in-distribution data is available. Specifically, we propose a novel threat model of protection leakage, where an adversary can (1) easily acquire (unprotected, protected) pairs by querying the black-box protections with a small unprotected dataset; and (2) train a diffusion bridge model to build a mapping between unprotected and protected data. This mapping, termed BridgePure, can effectively remove the protection from any previously unseen data within the same distribution. BridgePure demonstrates superior purification performance on classification and style mimicry tasks, exposing critical vulnerabilities in black-box data protection. We suggest that practitioners implement multi-level countermeasures to mitigate such risks.

Designing regulatory DNA sequences that achieve precise cell-type-specific gene expression is crucial for advancements in synthetic biology, gene therapy and precision medicine. Although transformer-based language models (LMs) can effectively capture patterns in regulatory DNA, their generative approaches often struggle to produce novel sequences with reliable cell-specific activity. Here, we introduce Ctrl-DNA, a novel constrained reinforcement learning (RL) framework tailored for designing regulatory DNA sequences with controllable cell-type specificity. By formulating regulatory sequence design as a biologically informed constrained optimization problem, we apply RL to autoregressive genomic LMs, enabling the models to iteratively refine sequences that maximize regulatory activity in targeted cell types while constraining off-target effects. Our evaluation on human promoters and enhancers demonstrates that Ctrl-DNA consistently outperforms existing generative and RL-based approaches, generating high-fitness regulatory sequences and achieving state-of-the-art cell-type specificity. Moreover, Ctrl-DNA-generated sequences capture key cell-type-specific transcription factor binding sites (TFBS), short DNA motifs recognized by regulatory proteins that control gene expression, demonstrating the biological plausibility of the generated sequences.

Model merging is a technique that combines multiple large pretrained models into a single model, enhancing performance and broadening task adaptability without original data or additional training. However, most existing model merging methods focus primarily on exploring the parameter space, merging models with identical architectures. Despite its potential, merging in the architecture space remains in its early stages due to the vast search space and challenges related to layer compatibility. This paper designs a hierarchical model merging framework named HM3, formulating a bilevel multi-objective model merging problem across both parameter and architecture spaces. At the parameter level, HM3 integrates existing merging methods to quickly identify optimal parameters. Based on these, an actor-critic strategy with efficient policy discretization is employed at the architecture level to explore inference paths with Markov property in the layer-granularity search space for reconstructing these optimal models. By training reusable policy and value networks, HM3 learns Pareto optimal models to provide customized solutions for various tasks. Experimental results on language and vision tasks demonstrate that HM3 outperforms methods focusing solely on the parameter or architecture space.

Evaluating the step-by-step reliability of large language model (LLM) reasoning, such as Chain-of-Thought, remains challenging due to the difficulty and cost of obtaining high-quality step-level supervision. In this paper, we introduce Self-Play Critic (SPC), a novel approach where a critic model evolves its ability to assess reasoning steps through adversarial self-play games, eliminating the need for manual step-level annotation. SPC involves fine-tuning two copies of a base model to play two roles, namely a "sneaky generator" that deliberately produces erroneous steps designed to be difficult to detect, and a "critic" that analyzes the correctness of reasoning steps. These two models engage in an adversarial game in which the generator aims to fool the critic, while the critic model seeks to identify the generator's errors. Using reinforcement learning based on the game outcomes, the models iteratively improve; the winner of each confrontation receives a positive reward and the loser receives a negative reward, driving continuous self-evolution. Experiments on three reasoning process benchmarks (ProcessBench, PRM800K, DeltaBench) demonstrate that our SPC progressively enhances its error detection capabilities (e.g., accuracy increases from 70.8% to 77.7% on ProcessBench) and surpasses strong baselines, including distilled R1 model. Furthermore, SPC can guide the test-time search of diverse LLMs and significantly improve their mathematical reasoning performance on MATH500 and AIME2024, surpassing those guided by state-of-the-art process reward models.

Optimal transport between graphs, based on Gromov-Wasserstein and other extensions, is a powerful tool for comparing and aligning graph structures. However, solving the associated non-convex optimization problems is computationally expensive, which limits the scalability of these methods to large graphs. In this work, we present Unbalanced Learning of Optimal Transport (ULOT), a deep learning method that predicts optimal transport plans between two graphs. Our method is trained by minimizing the fused unbalanced Gromov-Wasserstein (FUGW) loss. We propose a novel neural architecture with cross-attention that is conditioned on the FUGW tradeoff hyperparameters. We evaluate ULOT on synthetic stochastic block model (SBM) graphs and on real cortical surface data obtained from fMRI. ULOT predicts transport plans with competitive loss up to two orders of magnitude faster than classical solvers. Furthermore, the predicted plan can be used as a warm start for classical solvers to accelerate their convergence. Finally, the predicted transport plan is fully differentiable with respect to the graph inputs and FUGW hyperparameters, enabling the optimization of functionals of the ULOT plan.

We introduce InfinityStar, a unified spacetime autoregressive framework for high-resolution image and dynamic video synthesis. Building on the recent success of autoregressive modeling in both vision and language, our purely discrete approach jointly captures spatial and temporal dependencies within a single architecture. This unified design naturally supports a variety of generation tasks such as text-to-image, text-to-video, image-to-video, and long-duration video synthesis via straightforward temporal autoregression. Through extensive experiments, InfinityStar scores 83.74 on VBench, outperforming all autoregressive models by large margins, even surpassing diffusion competitors like HunyuanVideo. Without extra optimizations, our model generates a 5s, 720p video approximately 10$\times$ faster than leading diffusion-based methods. To our knowledge, InfinityStar is the first discrete autoregressive video generator capable of producing industrial-level 720p videos. We release all code and models to foster further research in efficient, high-quality video generation.

This work studies the problem of large language model (LLM) unlearning, aiming to remove unwanted data influences (e.g., copyrighted or harmful content) while preserving model utility. Despite the increasing demand for unlearning, a technically-grounded optimization framework is lacking. Gradient ascent (GA)-type methods, though widely used, are suboptimal as they reverse the learning process without controlling optimization divergence (i.e., deviation from the pre-trained state), leading to risks of model collapse. Negative preference optimization (NPO) has been proposed to address this issue and is considered one of the state-of-the-art LLM unlearning approaches. In this work, we revisit NPO and identify another critical issue: reference model bias. This bias arises from using the reference model (i.e., the model prior to unlearning) to assess unlearning success, which can lead to a misleading impression of the true data-wise unlearning effectiveness. Specifically, it could cause (a) uneven allocation of optimization power across forget data with varying difficulty levels, and (b) ineffective gradient weight smoothing during the early stages of unlearning optimization. To overcome these challenges, we propose a simple yet effective unlearning optimization framework, called SimNPO, showing that simplicity—removing the reliance on a reference model (through the lens of simple preference optimization)—benefits unlearning. We provide deeper insights into SimNPO's advantages, including an analysis based on mixtures of Markov chains. Extensive experiments further validate its efficacy on benchmarks like TOFU, MUSE, and WMDP.

The efficiency of attention is important due to its quadratic time complexity. We enhance the efficiency of attention through two key contributions: First, we leverage the new $\texttt{FP4}$ Tensor Cores in Blackwell GPUs to accelerate attention computation. Our implementation achieves $\textbf{1038}$ $\texttt{TOPS}$ on $\texttt{RTX5090}$, which is a $\textbf{5}\times$ speedup over the fastest FlashAttention on $\texttt{RTX5090}$. Experiments show that our $\texttt{FP4}$ attention can accelerate inference of various models in a plug-and-play way. Second, we pioneer low-bit attention to training tasks. Existing low-bit attention works like FlashAttention3 and SageAttention focus only on inference. However, the efficiency of training large models is also important. To explore whether low-bit attention can be effectively applied to training tasks, we design an accurate and efficient $\texttt{8-bit}$ attention for both forward and backward propagation. Experiments indicate that $\texttt{8-bit}$ attention achieves lossless performance in fine-tuning tasks but exhibits slower convergence in pretraining tasks. The code is available at https://github.com/thu-ml/SageAttention.

The integration of language and 3D perception is critical for embodied AI and robotic systems to perceive, understand, and interact with the physical world. Spatial reasoning, a key capability for understanding spatial relationships between objects, remains underexplored in current 3D vision-language research. Existing datasets often mix semantic cues (e.g., object name) with spatial context, leading models to rely on superficial shortcuts rather than genuinely interpreting spatial relationships. To address this gap, we introduce Surprise3D, a novel dataset designed to evaluate language-guided spatial reasoning segmentation in complex 3D scenes. Surprise3D consists of more than 200k vision language pairs across 900+ detailed indoor scenes from ScanNet++ v2, including more than 2.8k unique object classes. The dataset contains 89k+ human-annotated spatial queries deliberately crafted without object name, thereby mitigating shortcut biases in spatial understanding. These queries comprehensively cover various spatial reasoning skills, such as relative position, narrative perspective, parametric perspective, and absolute distance reasoning. Initial benchmarks demonstrate significant challenges for current state-of-the-art expert 3D visual grounding methods and 3D-LLMs, underscoring the necessity of our dataset and the accompanying 3D Spatial Reasoning Segmentation (3D-SRS) benchmark suite. Surprise3D and 3D-SRS aim to facilitate advancements in spatially aware AI, paving the way for effective embodied interaction and robotic planning.

Diffusion models have advanced image stylization significantly, yet two core challenges persist: (1) maintaining consistent stylization in complex scenes, particularly identity, composition, and fine details, and (2) preventing style degradation in image-to-image pipelines with style LoRAs. GPT-4o's exceptional stylization consistency highlights the performance gap between open-source methods and proprietary models. To bridge this gap, we propose \textbf{OmniConsistency}, a universal consistency plugin leveraging large-scale Diffusion Transformers (DiTs). OmniConsistency contributes: (1) an in-context consistency learning framework trained on aligned image pairs for robust generalization; (2) a two-stage progressive learning strategy decoupling style learning from consistency preservation to mitigate style degradation; and (3) a fully plug-and-play design compatible with arbitrary style LoRAs under the Flux framework. Extensive experiments show that OmniConsistency significantly enhances visual coherence and aesthetic quality, achieving performance comparable to commercial state-of-the-art model GPT-4o.