NeurIPS 2025 论文列表

Diffusion models have emerged as a promising alternative to autoregressive models in modeling discrete categorical data. However, diffusion models that directly work on discrete data space fail to fully exploit the power of iterative refinement, as the signals are lost during transitions between discrete states. Existing continuous diffusion models for discrete data underperform compared to discrete methods, and the lack of a clear connection between the two approaches hinders the development of effective diffusion models for discrete data. In this work, we propose a continuous diffusion model for language modeling that incorporates the geometry of the underlying categorical distribution. We establish a connection between the discrete diffusion and continuous flow on the statistical manifold, and building on this analogy, introduce a simple diffusion process that generalizes existing discrete diffusion models. We further propose a simulation-free training framework based on radial symmetry, along with a simple technique to address the high dimensionality of the manifold. Comprehensive experiments on language modeling benchmarks and other modalities show that our method outperforms existing discrete diffusion models and approaches the performance of autoregressive models.

Online ride-hailing platforms aim to deliver efficient mobility-on-demand services, often facing challenges in balancing dynamic and spatially heterogeneous supply and demand. Existing methods typically fall into two categories: reinforcement learning (RL) approaches, which suffer from data inefficiency, oversimplified modeling of real-world dynamics, and difficulty enforcing operational constraints; or decomposed online optimization methods, which rely on manually designed high-level objectives that lack awareness of low-level routing dynamics. To address this issue, we propose a novel hybrid framework that integrates large language model (LLM) with mathematical optimization in a dynamic hierarchical system: (1) it is training-free, removing the need for large-scale interaction data as in RL, and (2) it leverages LLM to bridge cognitive limitations caused by problem decomposition by adaptively generating high-level objectives. Within this framework, LLM serves as a meta-optimizer, producing semantic heuristics that guide a low-level optimizer responsible for constraint enforcement and real-time decision execution. These heuristics are refined through a closed-loop evolutionary process, driven by harmony search, which iteratively adapts the LLM prompts based on feasibility and performance feedback from the optimization layer. Extensive experiments based on scenarios derived from both the New York and Chicago taxi datasets demonstrate the effectiveness of our approach, achieving an average improvement of 16% compared to state-of-the-art baselines.

Out-of-distribution (OOD) problems commonly occur when models process data with a distribution significantly deviates from the in-distribution (InD) training data. In this paper, we hypothesize that a $\textit{field}$ or $\textit{potential}$ more essential than features exists, and features are not the ultimate essence of the data but rather manifestations of them during training. we investigate OOD problems from the perspective of collective behavior dynamics. With this in mind, we first treat the output of the feature extractor as charged particles and investigate their collective behavior dynamics within a self-consistent electric field. Then, to characterize the relationship between OOD problems and dynamical equations, we introduce the $\textit{basin of attraction}$ and prove that its boundary can be represented as the zero level set of a differentiable function of the potential, $\textit{i.e.}$, the spatial integral of field. We further demonstrate that: $\textit{i)}$ InD and OOD inputs can be effectively separated based on whether they are steady state solutions for specific field conditions, enabling robust OOD detection and outperforming prior methods over three benchmarks. $\textit{ii)}$ the generalization capability correlates positively with the basin of attraction. By analyzing the dynamics of perturbations, we propose that the potential is well-characterized by a Fourier-domain form of the Poisson equation. Evaluated on six benchmark datasets, our method rivals the SoTA approaches for OOD generalization and can be seamlessly integrated with them to deliver additional gains.

Recent large language models (LLMs) exhibit impressive reasoning but often \textit{overthink}, generating excessively long responses that hinder efficiency. We introduce DIET (DIfficulty-AwarE Training), a framework that systematically cuts these "token calories" by integrating on-the-fly problem difficulty into the reinforcement learning (RL) process. DIET dynamically adapts token compression strategies by modulating token penalty strength and conditioning target lengths on estimated task difficulty, to optimize the performance-efficiency trade-off. We also theoretically analyze the pitfalls of naive reward weighting in group-normalized RL algorithms like GRPO, and propose \textit{Advantage Weighting} technique, which enables stable and effective implementation of these difficulty-aware objectives. Experimental results demonstrate that DIET significantly reduces token counts while simultaneously improving reasoning performance. Beyond raw token reduction, we show two crucial benefits largely overlooked by prior work: (1) DIET leads to superior \textbf{inference scaling}. By maintaining high per-sample quality with fewer tokens, it enables better scaling performance via majority voting under fixed computational budgets, an area where other methods falter. (2) DIET enhances the natural positive correlation between response length and problem difficulty, ensuring verbosity is appropriately allocated, unlike many existing compression methods that disrupt this relationship. Our analyses provide a principled and effective framework for developing more efficient, practical, and high-performing LLMs.

Topological descriptors have been increasingly utilized for capturing multiscale structural information in relational data. In this work, we consider various filtrations on the (box) product of graphs and the effect on their outputs on the topological descriptors - the Euler characteristic (EC) and persistent homology (PH). In particular, we establish a complete characterization of the expressive power of EC on general color-based filtrations. We also show that the PH descriptors of (virtual) graph products contain strictly more information than the computation on individual graphs, whereas EC does not. Additionally, we provide algorithms to compute the PH diagrams of the product of vertex- and edge-level filtrations on the graph product. We also substantiate our theoretical analysis with empirical investigations on runtime analysis, expressivity, and graph classification performance. Overall, this work paves way for powerful graph persistent descriptors via product filtrations. Code is available at https://github.com/Aalto-QuML/tda_graph_product.

We find that the cross-entropy loss curves of neural language models empirically adhere to a scaling law with learning rate (LR) annealing over training steps: $$L(s) = L_0 + A\cdot S_1^{-\alpha} - C\cdot S_2,$$ where $L(s)$ is the validation loss at step $s$, $S_1$ is the area under the LR curve, $S_2$ is the LR annealing area, and $L_0$, $A$, $C$, $\alpha$ are constant parameters. This formulation accounts for two main effects: (1) power-law scaling over data size, and (2) the additional loss reduction during LR annealing. Unlike previous studies that only fit losses at final steps, our formulation captures the entire training curve, allowing for parameter fitting using losses from any training step. Applying the scaling law with LR annealing and fitting only one or two training curves, we can accurately predict the loss at any given step under any learning rate scheduler (LRS). This approach significantly reduces computational cost in formulating scaling laws while providing more accuracy and expressiveness. Extensive experiments demonstrate that our findings hold across a range of hyper-parameters and model architectures and can extend to scaling effect of model sizes. Moreover, our formulation provides accurate theoretical insights into empirical results observed in numerous previous studies, particularly those focusing on LR schedule and annealing. We believe that this work is promising to enhance the understanding of LLM training dynamics while democratizing scaling laws, and it is helpful to guide both research and industrial participants in refining training strategies for further LLMs.

Multi-bit quantization networks enable flexible deployment of deep neural networks by supporting multiple precision levels within a single model. However, existing approaches suffer from significant training overhead as full-dataset updates are repeated for each supported bit-width, resulting in a cost that scales linearly with the number of precisions. Additionally, extra fine-tuning stages are often required to support additional or intermediate precision options, further compounding the overall training burden. To address this issue, we propose two techniques that greatly reduce the training overhead without compromising model utility: (i) Weight bias correction enables shared batch normalization and eliminates the need for fine-tuning by neutralizing quantization-induced bias across bit-widths and aligning activation distributions; and (ii) Bit-wise coreset sampling strategy allows each child model to train on a compact, informative subset selected via gradient-based importance scores by exploiting the implicit knowledge transfer phenomenon. Experiments on CIFAR-10/100, TinyImageNet, and ImageNet-1K with both ResNet and ViT architectures demonstrate that our method achieves competitive or superior accuracy while reducing training time up to 7.88×.

Medical Visual Question Answering (Med-VQA) holds significant potential for clinical decision support, yet existing efforts primarily focus on 2D imaging with limited task diversity. This paper presents 3D-RAD, a large-scale dataset designed to advance 3D Med-VQA using radiology CT scans. The 3D-RAD dataset encompasses six diverse VQA tasks: anomaly detection, image observation, medical computation, existence detection, static temporal diagnosis, and longitudinal temporal diagnosis. It supports both open- and closed-ended questions while introducing complex reasoning challenges, including computational tasks and multi-stage temporal analysis, to enable comprehensive benchmarking. Extensive evaluations demonstrate that existing vision-language models (VLMs), especially medical VLMs exhibit limited generalization, particularly in multi-temporal tasks, underscoring the challenges of real-world 3D diagnostic reasoning. To drive future advancements, we release a high-quality training set 3D-RAD-T of 136,195 expert-aligned samples, showing that fine-tuning on this dataset could significantly enhance model performance. Our dataset and code, aiming to catalyze multimodal medical AI research and establish a robust foundation for 3D medical visual understanding, are publicly available.

Few-shot learning (FSL) aims to recognize novel concepts from only a few labeled support samples. Recent studies enhance support features by incorporating additional semantic information (e.g., class descriptions) or designing complex semantic fusion modules. However, these methods still suffer from hallucinating semantics that contradict the visual evidence due to the lack of grounding in actual instances, resulting in noisy guidance and costly corrections. To address these issues, we propose a novel framework, bridging Vision and Text with LLMs for Few-Shot Learning (VT-FSL), which constructs precise cross-modal prompts conditioned on Large Language Models (LLMs) and support images, seamlessly integrating them through a geometry-aware alignment mechanism. It mainly consists of Cross-modal Iterative Prompting (CIP) and Cross-modal Geometric Alignment (CGA). Specifically, the CIP conditions an LLM on both class names and support images to generate precise class descriptions iteratively in a single structured reasoning pass. These descriptions not only enrich the semantic understanding of novel classes but also enable the zero-shot synthesis of semantically consistent images. The descriptions and synthetic images act respectively as complementary textual and visual prompts, providing high-level class semantics and low-level intra-class diversity to compensate for limited support data. Furthermore, the CGA jointly aligns the fused textual, support, and synthetic visual representations by minimizing the kernelized volume of the 3-dimensional parallelotope they span. It captures global and nonlinear relationships among all representations, enabling structured and consistent multimodal integration. The proposed VT-FSL method establishes new state-of-the-art performance across ten diverse benchmarks, including standard, cross-domain, and fine-grained few-shot learning scenarios. Code is available at https://github.com/peacelwh/VT-FSL.

Reward models play a critical role in guiding large language models toward outputs that align with human expectations. However, an open challenge remains in effectively utilizing test-time compute to enhance reward model performance. In this work, we introduce Reward Reasoning Models (RRMs), which are specifically designed to execute a deliberate reasoning process before generating final rewards. Through chain-of-thought reasoning, RRMs leverage additional test-time compute for complex queries where appropriate rewards are not immediately apparent. To develop RRMs, we implement a reinforcement learning framework that fosters self-evolved reward reasoning capabilities without requiring explicit reasoning traces as training data. Experimental results demonstrate that RRMs achieve superior performance on reward modeling benchmarks across diverse domains. Notably, we show that RRMs can adaptively exploit test-time compute to further improve reward accuracy. The pretrained models are available at https://huggingface.co/Reward-Reasoning.

Although graph-based learning has attracted a lot of attention, graph representation learning is still a challenging task whose resolution may impact key application fields such as chemistry or biology. To this end, we introduce GRALE, a novel graph autoencoder that encodes and decodes graphs of varying sizes into a shared embedding space. GRALE is trained using an Optimal Transport-inspired loss that compares the source and reconstructed graphs and leverages a differentiable matching module, which is trained jointly with the encoder and decoder. The proposed attention-based architecture relies on Evoformer, the core component of AlphaFold, which we extend to support both graph encoding and decoding. We show, in numerical experiments on simulated and molecular data, that GRALE enables a highly general form of pre-training, applicable to a wide range of downstream tasks, from classification and regression to more complex tasks such as graph interpolation, editing, matching, and prediction.

Continual learning (CL) has been a critical topic in contemporary deep neural network applications, where higher levels of both forward and backward transfer are desirable for an effective CL performance. Existing CL strategies primarily focus on task models — either by regularizing model updates or by separating task-specific and shared components — while often overlooking the potential of leveraging inter-task relationships to enhance transfer. To address this gap, we propose a transferability-aware task embedding, termed H-embedding, and construct a hypernet framework under its guidance to learn task-conditioned model weights for CL tasks. Specifically, H-embedding is derived from an information theoretic measure of transferability and is designed to be online and easy to compute. Our method is also characterized by notable practicality, requiring only the storage of a low-dimensional task embedding per task and supporting efficient end-to-end training. Extensive evaluations on benchmarks including CIFAR-100, ImageNet-R, and DomainNet show that our framework performs prominently compared to various baseline and SOTA approaches, demonstrating strong potential in capturing and utilizing intrinsic task relationships. Our code is publicly available at \url{https://github.com/viki760/H-embedding-Guided-Hypernet}.

We study how training data contributes to the emergence of toxic behaviors in large language models. Most prior work on reducing model toxicity adopts *reactive* approaches, such as fine-tuning pre-trained (and potentially toxic) models to align them with human values. In contrast, we propose a *proactive* approach—IF-Guide—that leverages influence functions to identify and suppress harmful tokens in the training data. To this end, we first show that standard influence functions are ineffective at discovering harmful training records. We then present a novel adaptation that measures token-level attributions from training data to model toxicity, along with techniques for selecting toxic training documents and a learning objective that can be integrated into both pre-training and fine-tuning. Moreover, IF-Guide does not rely on human-preference data, which is typically required by existing alignment methods. In our evaluation, we demonstrate that IF-Guide substantially reduces both explicit and implicit toxicity—by up to 10$\times$ compared to uncensored models, and up to 3$\times$ compared to baseline alignment methods such as DPO and RAD—across both pre-training and fine-tuning scenarios. IF-Guide is computationally efficient: a billion-parameter model is *not necessary* for computing influence scores; a million-parameter model—with 7.5$\times$ fewer parameters—can effectively serve as a proxy for identifying harmful data.

Uniform downsampling remains the de facto standard for reducing spatial resolution in vision backbones. In this work, we propose an alternative design built around a content-aware spatial grouping layer that dynamically assigns tokens to a reduced set based on image boundaries and their semantic content. Stacking our grouping layer across consecutive backbone stages results in hierarchical segmentation that arises *natively* in the feature extraction process, resulting in our coined Native Segmentation Vision Transformer. We show that a careful design of our architecture enables the emergence of strong segmentation masks solely from grouping layers, that is, without additional segmentation-specific heads. This sets the foundation for a new paradigm of *native*, backbone-level segmentation, which enables strong zero-shot results without mask supervision, as well as a minimal and efficient standalone model design for downstream segmentation tasks.

Personalized Bayesian federated learning (PBFL) handles non-i.i.d. client data and quantifies uncertainty by combining personalization with Bayesian inference. However, current PBFL methods face two main limitations: posterior inference on clients often assumes restrictive parametric forms, and server-side posterior aggregation typically relies on naive parameter averaging. To overcome these issues, we propose FedWBA, a novel PBFL method that enhances both local inference and global aggregation. At the client level, we use particle-based variational inference for nonparametric posterior representation. At the server level, we introduce particle-based Wasserstein barycenter aggregation, offering a more geometrically meaningful approach. Theoretically, we provide local and global convergence guarantees for FedWBA. Locally, we prove a KL divergence decrease lower bound per iteration for variational inference convergence. Globally, we show that the Wasserstein barycenter converges to the true parameter as the client data size increases. Empirically, experiments show that FedWBA outperforms baselines in prediction accuracy, uncertainty calibration, and convergence rate, with ablation studies confirming its robustness.

Surrogate models are widely used to approximate complex systems across science and engineering to reduce computational costs. Despite their widespread adoption, the field lacks standardisation across key stages of the modelling pipeline, including data sampling, model selection, evaluation, and downstream analysis. This fragmentation limits reproducibility and cross-domain utility – a challenge further exacerbated by the rapid proliferation of AI-driven surrogate models. We argue for the urgent need to establish a structured reporting standard, the Surrogate Model Reporting Standard (SMRS), that systematically captures essential design and evaluation choices while remaining agnostic to implementation specifics. By promoting a standardised yet flexible framework, we aim to improve the reliability of surrogate modelling, foster interdisciplinary knowledge transfer, and, as a result, accelerate scientific progress in the AI era.

Real-world multivariate time series anomalies are rare and often unlabeled. Additionally, prevailing methods rely on increasingly complex architectures tuned to benchmarks, detecting only fragments of anomalous segments and overstating performance. In this paper, we introduce OracleAD, a simple and interpretable unsupervised framework for multivariate time series anomaly detection. OracleAD encodes each variable’s past sequence into a single causal embedding to jointly predict the present time point and reconstruct the input window, effectively modeling temporal dynamics. These embeddings then undergo self-attention mechanism to project them into a shared latent space and capture spatial relationships. These relationships are not static, since they are modeled by a property that emerges from each variable's temporal dynamics. The projected embeddings are aligned to a Stable Latent Structure (SLS) representing normal-state relationships. Anomalies are identified using a dual scoring mechanism based on prediction error and deviation from the SLS, enabling fine-grained anomaly diagnosis at each time point and across individual variables. Since any noticeable SLS deviation originates from embeddings that violate the learned temporal causality of normal data, OracleAD directly pinpoints the root-cause variables at the embedding level. OracleAD achieves state-of-the-art results across multiple real-world datasets and evaluation protocols, while remaining interpretable through SLS.

Spike camera with high temporal resolution offers a new perspective on high-speed dynamic scene rendering. Most existing rendering methods rely on Neural Radiance Fields (NeRF) or 3D Gaussian Splatting (3DGS) for static scenes using a monocular spike camera. However, these methods struggle with dynamic motion, while a single camera suffers from limited spatial coverage, making it challenging to reconstruct fine details in high-speed scenes. To address these problems, we propose Spike4DGS, the first high-speed dynamic scene rendering framework with 4D Gaussian Splatting using spike camera arrays. Technically, we first build a multi-view spike camera array to validate our solution, then establish both synthetic and real-world multi-view spike-based reconstruction datasets. Then, we design a multi-view spike-based dense initialization module that obtains dense point clouds and camera poses from continuous spike streams. Finally, we propose a spike-pixel synergy constraint supervision to optimize Spike4DGS, incorporating both rendered image quality loss and dynamic spatiotemporal spike loss. The results show that our Spike4DGS outperforms state-of-the-art methods in terms of novel view rendering quality on both synthetic and real-world datasets. More details are available at https://github.com/Qinghongye/Spike4DGS.

We propose HoliGS, a novel deformable Gaussian splatting framework that addresses embodied view synthesis from long monocular RGB videos. Unlike prior 4D Gaussian splatting and dynamic NeRF pipelines, which struggle with training overhead in minute-long captures, our method leverages invertible Gaussian Splatting deformation networks to reconstruct large-scale, dynamic environments accurately. Specifically, we decompose each scene into a static background plus time-varying objects, each represented by learned Gaussian primitives undergoing global rigid transformations, skeleton-driven articulation, and subtle non-rigid deformations via an invertible neural flow. This hierarchical warping strategy enables robust free-viewpoint novel-view rendering from various embodied camera trajectories by attaching Gaussians to a complete canonical foreground shape (e.g., egocentric or third-person follow), which may involve substantial viewpoint changes and interactions between multiple actors. Our experiments demonstrate that HoliGS achieves superior reconstruction quality on challenging datasets while significantly reducing both training and rendering time compared to state-of-the-art monocular deformable NeRFs. These results highlight a practical and scalable solution for EVS in real-world scenarios. The source code will be released.