NeurIPS 2025 论文列表

Safe deployment of machine learning (ML) models in safety-critical domains such as medical imaging requires detecting inputs with characteristics not seen during training, known as out-of-distribution (OOD) detection, to prevent unreliable predictions. Effective OOD detection after deployment could benefit from access to the training data, enabling direct comparison between test samples and the training data distribution to identify differences. State-of-the-art OOD detection methods, however, either discard the training data after deployment or assume that test samples and training data are centrally stored together, an assumption that rarely holds in real-world settings. This is because shipping the training data with the deployed model is usually impossible due to the size of training databases, as well as proprietary or privacy constraints. We introduce the Isolation Network, an OOD detection framework that quantifies the difficulty of separating a target test sample from the training data by solving a binary classification task. We then propose Decentralized Isolation Networks (DIsoN), which enables the comparison of training and test data when data-sharing is impossible, by exchanging only model parameters between the remote computational nodes of training and deployment. We further extend DIsoN with class-conditioning, comparing a target sample solely with training data of its predicted class. We evaluate DIsoN on four medical imaging datasets (dermatology, chest X-ray, breast ultrasound, histopathology) across 12 OOD detection tasks. DIsoN performs favorably against existing methods while respecting data-privacy. This decentralized OOD detection framework opens the way for a new type of service that ML developers could provide along with their models: providing remote, secure utilization of their training data for OOD detection services. Code available at: https://github.com/FelixWag/DIsoN

World models have become indispensable tools for embodied intelligence, serving as powerful simulators capable of generating realistic robotic videos while addressing critical data scarcity challenges. However, current embodied world models exhibit limited physical awareness, particularly in modeling 3D geometry and motion dynamics, resulting in unrealistic video generation for contact-rich robotic scenarios. In this paper, we present RoboScape, a unified physics-informed world model that jointly learns RGB video generation and physics knowledge within an integrated framework. We introduce two key physics-informed joint training tasks: temporal depth prediction that enhances 3D geometric consistency in video rendering, and keypoint dynamics learning that implicitly encodes physical properties (e.g., object shape and material characteristics) while improving complex motion modeling. Extensive experiments demonstrate that RoboScape generates videos with superior visual fidelity and physical plausibility across diverse robotic scenarios. We further validate its practical utility through downstream applications including robotic policy training with generated data and policy evaluation. Our work provides new insights for building efficient physics-informed world models to advance embodied intelligence research. Our code and demos are available at: https://github.com/tsinghua-fib-lab/RoboScape.

SHAP (SHapley Additive exPlanations) values are a widely used method for local feature attribution in interpretable and explainable AI. We propose an efficient two-stage algorithm for computing SHAP values in both black-box setting and tree-based models. Motivated by spectral bias in real-world predictors, we first approximate models using compact Fourier representations, exactly for trees and approximately for black-box models. In the second stage, we introduce a closed-form formula for {\em exactly} computing SHAP values using the Fourier representation, that ``linearizes'' the computation into a simple summation and is amenable to parallelization. As the Fourier approximation is computed only once, our method enables amortized SHAP value computation, achieving significant speedups over existing methods and a tunable trade-off between efficiency and precision.

Diffusion-based models have shown great promise in molecular generation but often require a large number of sampling steps to generate valid samples. In this paper, we introduce a novel Straight-Line Diffusion Model (SLDM) to tackle this problem, by formulating the diffusion process to follow a linear trajectory. The proposed process aligns well with the noise sensitivity characteristic of molecular structures and uniformly distributes reconstruction effort across the generative process, thus enhancing learning efficiency and efficacy. Consequently, SLDM achieves state-of-the-art performance on 3D molecule generation benchmarks, delivering a 100-fold improvement in sampling efficiency.

Although learning 3D manipulation policies from monocular RGB images is lightweight and deployment-friendly, the lack of structural information often leads to inaccurate action estimation. While explicit 3D inputs can mitigate this issue, they typically require additional sensors and introduce data acquisition overhead. An intuitive alternative is to incorporate a pre-trained depth estimator; however, this often incurs substantial inference-time cost. To address this, we propose MonoLift, a tri-level knowledge distillation framework that transfers spatial, temporal, and action-level knowledge from a depth-guided teacher to a monocular RGB student. By jointly distilling geometry-aware features, temporal dynamics, and policy behaviors during training, MonoLift enables the student model to perform 3D-aware reasoning and precise control at deployment using only monocular RGB input. Extensive experiments on both simulated and real-world manipulation tasks show that MonoLift not only outperforms existing monocular approaches but even surpasses several methods that rely on explicit 3D input, offering a resource-efficient and effective solution for vision-based robotic control. The video demonstration is available on our project page: https://robotasy.github.io/MonoLift/.

This paper investigates the computational complexity of reinforcement learning within a novel linear function approximation regime, termed partial $q^{\pi}$-realizability. In this framework, the objective is to learn an $\epsilon$-optimal policy with respect to a predefined policy set $\Pi$, under the assumption that all value functions corresponding to policies in $\Pi$ are linearly realizable. This framework adopts assumptions that are weaker than those in the $q^{\pi}$-realizability setting yet stronger than those in the q*-realizability setup. As a result, it provides a more practical model for reinforcement learning scenarios where function approximation naturally arise. We prove that learning an $\epsilon$-optimal policy in this newly defined setting is computationally hard. More specifically, we establish NP-hardness under a parameterized greedy policy set (i.e., argmax) and, further, show that—unless NP = RP—an exponential lower bound (exponential in feature vector dimension) holds when the policy set contains softmax policies, under the Randomized Exponential Time Hypothesis. Our hardness results mirror those obtained in the $q^*$-realizability settings, and suggest that computational difficulty persists even when the policy class $ \Pi $ is expanded beyond the optimal policy, reinforcing the unbreakable nature of the computational hardness result regarding partial $ q^{\pi} $-realizability under two important policy sets. To establish our negative result, our primary technical contribution is a reduction from two complexity problems, $\delta$-Max-3SAT and $\delta$-Max-3SAT($b$), to instances of our problem settings: GLinear-$\kappa$-RL (under the greedy policy set) and SLinear-$\kappa$-RL (under the softmax policy set), respectively. Our findings indicate that positive computational results are generally unattainable in the context of partial $ q^{\pi} $-realizability, in sharp contrast to the $ q^{\pi} $-realizability setting under a generative access model.

Data-driven approaches, particularly those based on deep learning, are rapidly advancing Earth system modeling. However, their application to ocean forecasting remains limited despite the ocean's pivotal role in climate regulation and marine ecosystems. To address this gap, we present OceanBench, a benchmark designed to evaluate and accelerate global short-range (1–10 days) data-driven ocean forecasting. OceanBench is constructed from a curated dataset comprising first-guess trajectories, nowcasts, and atmospheric forcings from operational physical ocean models, typically unavailable in public datasets due to assimilation cycles. Matched observational data are also included, enabling realistic evaluation in an operational-like forecasting framework. The benchmark defines three complementary evaluation tracks: (i) Model-to-Reanalysis, where models are compared against the reanalysis dataset commonly used for training; (ii) Model-to-Analysis, assessing generalization to a higher-resolution physical analysis; and (iii) Model-to-Observations, Intercomparison and Validation (IV-TT) CLASS-4 evaluation against independent observational data. The first two tracks are further supported by process-oriented diagnostics to assess the dynamical consistency and physical plausibility of forecasts. OceanBench includes key ocean variables: sea surface height, temperature, salinity, and currents, along with standardized metrics grounded in physical oceanography. Baseline comparisons with operational systems and state-of-the-art deep learning models are provided. All data, code, and evaluation protocols are openly available at https://github.com/mercator-ocean/oceanbench, establishing OceanBench as a foundation for reproducible and rigorous research in data-driven ocean forecasting.

The generalization ability of deep learning has been extensively studied in supervised settings, yet it remains less explored in unsupervised scenarios. Recently, the Unsupervised Domain Generalization (UDG) task has been proposed to enhance the generalization of models trained with prevalent unsupervised learning techniques, such as Self-Supervised Learning (SSL). UDG confronts the challenge of distinguishing semantics from variations without category labels. Although some recent methods have employed domain labels to tackle this issue, such domain labels are often unavailable in real-world contexts. In this paper, we address these limitations by formalizing UDG as the task of learning a Minimal Sufficient Semantic Representation: a representation that (i) preserves all semantic information shared across augmented views (sufficiency), and (ii) maximally removes information irrelevant to semantics (minimality). We theoretically ground these objectives from the perspective of information theory, demonstrating that optimizing representations to achieve sufficiency and minimality directly reduces out-of-distribution risk. Practically, we implement this optimization through Minimal-Sufficient UDG (MS-UDG), a learnable model by integrating (a) an InfoNCE-based objective to achieve sufficiency; (b) two complementary components to promote minimality: a novel semantic-variation disentanglement loss and a reconstruction-based mechanism for capturing adequate variation. Empirically, MS-UDG sets a new state-of-the-art on popular unsupervised domain-generalization benchmarks, consistently outperforming existing SSL and UDG methods, without category or domain labels during representation learning.

Competitive coevolutionary algorithms (CoEAs) have a natural application to problems that are adversarial or feature strategic interaction. However, there is currently limited theoretical insight into how to avoid pathological behaviour associated with CoEAs. In this paper we use impartial combinatorial games as a challenging domain for CoEAs and provide a corresponding runtime analysis. By analysing how individuals capitalise on the mistakes of their opponents, we prove that the Univariate Marginal Distribution Algorithm finds (with high probability) an optimal strategy for a game called Reciprocal LeadingOnes within $O(n^2\log^3{n})$ game evaluations, a significant improvement over the best known bound of $O(n^5\log^2{n})$. Critical to the analysis is the introduction of a novel stabilising operator, the impact of which we study both theoretically and empirically.

We develop policy gradient algorithms with global optimality and convergence guarantees for reinforcement learning (RL) with proportional-integral-derivative (PID) parameterized control policies. RL enables learning control policies through direct interaction with a system, without explicit model knowledge that is typically assumed in classical control. The PID policy architecture offers built-in structural advantages, such as superior tracking performance, elimination of steady-state errors, and robustness to model error that have made it a widely adopted paradigm in practice. Despite these advantages, the PID parameterization has received limited attention in the RL literature, and PID control designs continue to rely on heuristic tuning rules without theoretical guarantees. We address this gap by rigorously integrating PID control with RL, offering theoretical guarantees while maintaining the practical advantages that have made PID control ubiquitous in practice. Specifically, we first formulate PID control design as an optimization problem with a control policy that is parameterized by proportional, integral, and derivative components. We derive exact expressions for policy gradients in these parameters, and leverage them to develop both model-based and model-free policy gradient algorithms for PID policies. We then establish gradient dominance properties of the PID policy optimization problem, and provide theoretical guarantees on convergence and global optimality in this setting. Finally, we benchmark the performance of our algorithms on the controlgym suite of environments.

Heterogeneous Large Language Model (LLM) fusion integrates the strengths of multiple source LLMs with different architectures into a target LLM with low computational overhead. While promising, existing methods suffer from two major limitations: 1) **reliance on real data from limited domain** for knowledge fusion, preventing the target LLM from fully acquiring knowledge across diverse domains, and 2) **fixed data allocation proportions** across domains, failing to dynamically adjust according to the target LLM's varying capabilities across domains, leading to a capability imbalance. To overcome these limitations, we propose Bohdi, a synthetic-data-only heterogeneous LLM fusion framework. Through the organization of knowledge domains into a hierarchical tree structure, Bohdi enables automatic domain exploration and multi-domain data generation through multi-model collaboration, thereby comprehensively extracting knowledge from source LLMs. By formalizing domain expansion and data sampling proportion allocation on the knowledge tree as a Hierarchical Multi-Armed Bandit problem, Bohdi leverages the designed DynaBranches mechanism to adaptively adjust sampling proportions based on the target LLM's performance feedback across domains. Integrated with our proposed Introspection-Rebirth (IR) mechanism, DynaBranches dynamically tracks capability shifts during target LLM's updates via Sliding Window Binomial Likelihood Ratio Testing (SWBLRT), further enhancing its online adaptation capability. Comparative experimental results on a comprehensive suite of benchmarks demonstrate that Bohdi significantly outperforms existing baselines on multiple target LLMs, exhibits higher data efficiency, and virtually eliminates the imbalance in the target LLM's capabilities.

The attention mechanism plays a central role in the computations performed by transformer-based models, and understanding the reasons why heads attend to specific tokens can aid in interpretability of language models. Although considerable work has shown that models construct low-dimensional feature representations, little work has explicitly tied low-dimensional features to the attention mechanism itself. In this paper we work to bridge this gap by presenting methods for identifying *attention-causal communication*, meaning low-dimensional features that are written into and read from tokens, and that have a provable causal relationship to attention patterns. The starting point for our method is prior work [1-3] showing that model components make use of low dimensional communication channels that can be exposed by the singular vectors of QK matrices. Our contribution is to provide a rigorous and principled approach to finding those channels and isolating the attention-causal signals they contain. We show that by identifying those signals, we can perform prompt-specific circuit discovery in a single forward pass. Further, we show that signals can uncover unexplored mechanisms at work in the model, including a surprising degree of global coordination across attention heads.

Including intricate topological information (e.g., cycles) provably enhances the expressivity of message-passing graph neural networks (GNNs) beyond the Weisfeiler-Leman (WL) hierarchy. Consequently, Persistent Homology (PH) methods are increasingly employed for graph representation learning. In this context, recent works have proposed decorating classical PH diagrams with vertex and edge features for improved expressivity. However, these methods still fail to capture basic graph structural information. In this paper, we propose SpectRe --- a new topological descriptor for graphs that integrates spectral information into PH diagrams. Notably, SpectRe is strictly more expressive than existing descriptors on graphs. We also introduce notions of global and local stability to analyze existing descriptors and establish that SpectRe is locally stable. Finally, experiments on synthetic and real-world datasets demonstrate the effectiveness of SpectRe and its potential to enhance the capabilities of graph models in relevant learning tasks. Code is available at https://github.com/Aalto-QuML/SpectRe/.

Recent advances in knowledge distillation have emphasized the importance of decoupling different knowledge components. While existing methods utilize momentum mechanisms to separate task-oriented and distillation gradients, they overlook the inherent conflict between target-class and non-target-class knowledge flows. Furthermore, low-confidence dark knowledge in non-target classes introduces noisy signals that hinder effective knowledge transfer. To address these limitations, we propose DeepKD, a novel training framework that integrates dual-level decoupling with adaptive denoising. First, through theoretical analysis of gradient signal-to-noise ratio (GSNR) characteristics in task-oriented and non-task-oriented knowledge distillation, we design independent momentum updaters for each component to prevent mutual interference. We observe that the optimal momentum coefficients for task-oriented gradient (TOG), target-class gradient (TCG), and non-target-class gradient (NCG) should be positively related to their GSNR. Second, we introduce a dynamic top-k mask (DTM) mechanism that gradually increases K from a small initial value to incorporate more non-target classes as training progresses, following curriculum learning principles. The DTM jointly filters low-confidence logits from both teacher and student models, effectively purifying dark knowledge during early training. Extensive experiments on CIFAR-100, ImageNet, and MS-COCO demonstrate DeepKD's effectiveness.

Accurate temporal prediction is the bridge between comprehensive scene understanding and embodied artificial intelligence. However, predicting multiple fine-grained states of scene at multiple temporal scales is difficult for vision-language models. We formalize the Multi‐Scale Temporal Prediction (MSTP) task in general and surgical scene by decomposing multi‐scale into two orthogonal dimensions: the temporal scale, forecasting states of human and surgery at varying look‐ahead intervals, and the state scale, modeling a hierarchy of states in general and surgical scene. For instance in general scene, states of contacting relationship are finer-grained than states of spatial relationship. For instance in surgical scene, medium‐level steps are finer‐grained than high‐level phases yet remain constrained by their encompassing phase. To support this unified task, we introduce the first MSTP Benchmark, featuring synchronized annotations across multiple state scales and temporal scales. We further propose a novel method, Incremental Generation and Multi‐agent Collaboration (IG-MC), which integrates two key innovations. Firstly, we propose an plug-and-play incremental generation to keep high-quality temporal prediction that continuously synthesizes up-to-date visual previews at expanding temporal scales to inform multiple decision-making agents, ensuring decision content and generated visuals remain synchronized and preventing performance degradation as look‐ahead intervals lengthen. Secondly, we propose a decision‐driven multi‐agent collaboration framework for multiple states prediction, comprising generation, initiation, and multi‐state assessment agents that dynamically triggers and evaluates prediction cycles to balance global coherence and local fidelity. Extensive experiments on the MSTP Benchmark in general and surgical scene show that IG‐MC is a generalizable plug-and-play method for MSTP, demonstrating the effectiveness of incremental generation and the stability of decision‐driven multi‐agent collaboration.

Designing protein sequences of both high fitness and novelty is a challenging task in data-efficient protein engineering. Exploration beyond wild-type neighborhoods often leads to biologically implausible sequences or relies on surrogate models that lose fidelity in novel regions. Here, we propose ProSpero, an active learning framework in which a frozen pre-trained generative model is guided by a surrogate updated from oracle feedback. By integrating fitness-relevant residue selection with biologically-constrained Sequential Monte Carlo sampling, our approach enables exploration beyond wild-type neighborhoods while preserving biological plausibility. We show that our framework remains effective even when the surrogate is misspecified. ProSpero consistently outperforms or matches existing methods across diverse protein engineering tasks, retrieving sequences of both high fitness and novelty.

Mixed-Integer Linear Programming (MILP) is a fundamental and powerful framework for modeling complex optimization problems across diverse domains. Recently, learning-based methods have shown great promise in accelerating MILP solvers by predicting high-quality solutions. However, most existing approaches are developed and evaluated in single-domain settings, limiting their ability to generalize to unseen problem distributions. This limitation poses a major obstacle to building scalable and general-purpose learning-augmented solvers. To address this challenge, we introduce RoME, a domain-Robust Mixture-of-Experts (MoE) framework for predicting MILP solutions across domains. RoME dynamically routes problem instances to specialized experts based on learned task embeddings. The model is trained using a two-level distributionally robust optimization strategy: inter-domain to mitigate global shifts across domains, and intra-domain to enhance local robustness by introducing perturbations on task embeddings. We reveal that cross-domain training not only enhances the model's generalization capability to unseen domains but also improves performancewithin each individual domain by encouraging the model to capture more general intrinsic combinatorial patterns. Specifically, a single RoME model trained on three domains achieves an average improvement of $67.7\%$ then evaluated on five diverse domains. We further test the pretrained model on MIPLIB in a zero-shot setting, demonstrating its ability to deliver measurable performance gains on challenging real-world instances where existing learning-based approaches often struggle to generalize.

We propose a novel regularization loss that enforces standard Gaussianity, encouraging samples to align with a standard Gaussian distribution. This facilitates a range of downstream tasks involving optimization in the latent space of text-to-image models. We treat elements of a high-dimensional sample as one-dimensional standard Gaussian variables and define a composite loss that combines moment-based regularization in the spatial domain with power spectrum-based regularization in the spectral domain. Since the expected values of moments and power spectrum distributions are analytically known, the loss promotes conformity to these properties. To ensure permutation invariance, the losses are applied to randomly permuted inputs. Notably, existing Gaussianity-based regularizations fall within our unified framework: some correspond to moment losses of specific orders, while the previous covariance-matching loss is equivalent to our spectral loss but incurs higher time complexity due to its spatial-domain computation. We showcase the application of our regularization in generative modeling for test-time reward alignment with a text-to-image model, specifically to enhance aesthetics and text alignment. Our regularization outperforms previous Gaussianity regularization, effectively prevents reward hacking and accelerates convergence.

Mathematical reasoning in large language models has been successfully incentivized through reinforcement learning with verifiable rewards, leading to improved one-shot precision. In this work, we turn our focus to the coding domain. Beyond one-shot precision, we highlight unit test generation as another key factor for enhancing coding ability, since accurate unit tests are essential for enabling self-checking and self-correction during inference. Traditional approaches for fine-tuning LLMs on unit test generation rely heavily on ground-truth code solutions in the training data. We propose CURE, a novel reinforcement learning framework with a dedicated reward design that co-evolves coding and unit test generation capabilities based on their interaction outcomes—without any ground-truth code as supervision. This approach enables flexible and scalable training and allows the unit tester to learn directly from the coder’s mistakes. Through extensive evaluations, we demonstrate that our CURE models, derived from base models of varying sizes, excel in both code generation and unit test generation. They naturally extend to downstream tasks such as test-time scaling—achieving a 6.2\% improvement over the base model—and agentic unit test generation, with a 25.1\% improvement. Our 4B model consistently outperforms Qwen3-4B while achieving 64.8\% inference efficiency in unit test generation. Notably, we also find that the CURE model can serve as an effective reward model for reinforcement learning on base models, even in the absence of any labeled supervision.