NeurIPS 2025 论文列表

Designing effective black‑box optimizers is hampered by limited problem-specific knowledge and manual control that spans months for almost every detail. In this paper, we present DesignX, the first automated algorithm design framework that generates an effective optimizer specific to a given black-box optimization problem within seconds. Rooted in the first principles, we identify two key sub-tasks: 1) algorithm structure generation and 2) hyperparameter control. To enable systematic construction, a comprehensive modular algorithmic space is first built, embracing hundreds of algorithm components collected from decades of research. We then introduce a dual-agent reinforcement learning system that collaborates on structural and parametric design through a novel cooperative training objective, enabling large-scale meta-training across 10k diverse instances. Remarkably, through days of autonomous learning, the DesignX-generated optimizers continuously surpass human-crafted optimizers by orders of magnitude, either on synthetic testbed or on realistic optimization scenarios such as Protein-docking, AutoML and UAV path planning. Further in-depth analysis reveals DesignX's capability to discover non-trivial algorithm patterns beyond expert intuition, which, conversely, provides valuable design insights for the optimization community. We provide DesignX's Python project at~\url{https://github.com/MetaEvo/DesignX}.

Recent Large Vision Language Models (LVLMs) demonstrate promising capabilities in unifying visual understanding and generative modeling, enabling both accurate content understanding and flexible editing. However, current approaches treat \textbf{\textit{"what to see"}} and \textbf{\textit{"how to edit"}} separately: they either perform isolated object segmentation or utilize segmentation masks merely as conditional prompts for local edit generation tasks, often relying on multiple disjointed models. To bridge these gaps, we introduce FOCUS, a unified LVLM that integrates segmentation-aware perception and controllable object-centric generation within an end-to-end framework. FOCUS employs a dual-branch visual encoder to simultaneously capture global semantic context and fine-grained spatial details. In addition, we leverage a MoVQGAN-based visual tokenizer to produce discrete visual tokens that enhance generation quality. To enable accurate and controllable image editing, we propose a progressive multi-stage training pipeline, where segmentation masks are jointly optimized and used as spatial condition prompts to guide the diffusion decoder. This strategy aligns visual encoding, segmentation, and generation modules, effectively bridging segmentation-aware perception with fine-grained visual synthesis. Extensive experiments across three core tasks, including multimodal understanding, referring segmentation accuracy, and controllable image generation, demonstrate that FOCUS achieves strong performance by jointly optimizing visual perception and generative capabilities.

Reinforcement learning has achieved significant milestones, but sample efficiency remains a bottleneck for real-world applications. Recently, CrossQ has demonstrated state-of-the-art sample efficiency with a low update-to-data (UTD) ratio of 1. In this work, we explore CrossQ's scaling behavior with higher UTD ratios. We identify challenges in the training dynamics, which are emphasized by higher UTD ratios. To address these, we integrate weight normalization into the CrossQ framework, a solution that stabilizes training, has been shown to prevent potential loss of plasticity, and keeps the effective learning rate constant. Our proposed approach reliably scales with increasing UTD ratios, achieving competitive performance across 25 challenging continuous control tasks on the DeepMind Control Suite and Myosuite benchmarks, notably the complex dog and humanoid environments. This work eliminates the need for drastic interventions, such as network resets, and offers a simple yet robust pathway for improving sample efficiency and scalability in model-free reinforcement learning.

Spatio-temporal video grounding (STVG) aims at localizing the spatio-temporal tube of a video, as specified by the input text query. In this paper, we utilize multimodal large language models (MLLMs) to explore a zero-shot solution in STVG. We reveal two key insights about MLLMs: (1) MLLMs tend to dynamically assign special tokens, referred to as \textit{grounding tokens}, for grounding the text query; and (2) MLLMs often suffer from suboptimal grounding due to the inability to fully integrate the cues in the text query (\textit{e.g.}, attributes, actions) for inference. Based on these insights, we propose a MLLM-based zero-shot framework for STVG, which includes novel decomposed spatio-temporal highlighting (DSTH) and temporal-augmented assembling (TAS) strategies to unleash the reasoning ability of MLLMs. The DSTH strategy first decouples the original query into attribute and action sub-queries for inquiring the existence of the target both spatially and temporally. It then uses a novel logit-guided re-attention (LRA) module to learn latent variables as spatial and temporal prompts, by regularizing token predictions for each sub-query. These prompts highlight attribute and action cues, respectively, directing the model's attention to reliable spatial and temporal related visual regions. In addition, as the spatial grounding by the attribute sub-query should be temporally consistent, we introduce the TAS strategy to assemble the predictions using the original video frames and the temporal-augmented frames as inputs to help improve temporal consistency. We evaluate our method on various MLLMs, and show that it outperforms SOTA methods on three common STVG benchmarks.

Diffusion-based generative processes, formulated as differential equation solving, frequently balance computational speed with sample quality. Our theoretical investigation of ODE- and SDE-based solvers reveals complementary weaknesses: ODE solvers accumulate irreducible gradient error along deterministic trajectories, while SDE methods suffer from amplified discretization errors when the step budget is limited. Building upon this insight, we introduce AdaSDE, a novel single-step SDE solver that aims to unify the efficiency of ODEs with the error resilience of SDEs. Specifically, we introduce a single per-step learnable coefficient, estimated via lightweight distillation, which dynamically regulates the error correction strength to accelerate diffusion sampling. Notably, our framework can be integrated with existing solvers to enhance their capabilities. Extensive experiments demonstrate state-of-the-art performance: at 5 NFE, AdaSDE achieves FID scores of $4.18$ on CIFAR-10, $8.05$ on FFHQ and $6.96$ on LSUN Bedroom. Codes are available https://github.com/WLU-wry02/AdaSDE.

Pretraining a policy on offline data followed by fine-tuning through online interactions, known as Offline-to-Online Reinforcement Learning (O2O RL), has emerged as a promising paradigm for real-world RL deployment. However, both offline datasets and online interactions in practical environments are often noisy or even maliciously corrupted, severely degrading the performance of O2O RL. Existing works primarily focus on mitigating the conservatism of offline policies via online exploration, while the robustness of O2O RL under data corruption, including states, actions, rewards, and dynamics, is still unexplored. In this work, we observe that data corruption induces heavy-tailed behavior in the policy, thereby substantially degrading the efficiency of online exploration. To address this issue, we incorporate Inverse Probability Weighted (IPW) into the online exploration policy to alleviate heavy-tailedness, and propose a novel, simple yet effective method termed $\textbf{RPEX}$: $\textbf{R}$obust $\textbf{P}$olicy $\textbf{EX}$pansion. Extensive experimental results on D4RL datasets demonstrate that RPEX achieves SOTA O2O performance across a wide range of data corruption scenarios.

We present the first finite-sample analysis of policy evaluation in robust average-reward Markov Decision Processes (MDPs). Prior work in this setting have established only asymptotic convergence guarantees, leaving open the question of sample complexity. In this work, we address this gap by showing that the robust Bellman operator is a contraction under a carefully constructed semi-norm, and developing a stochastic approximation framework with controlled bias. Our approach builds upon Multi-Level Monte Carlo (MLMC) techniques to estimate the robust Bellman operator efficiently. To overcome the infinite expected sample complexity inherent in standard MLMC, we introduce a truncation mechanism based on a geometric distribution, ensuring a finite expected sample complexity while maintaining a small bias that decays exponentially with the truncation level. Our method achieves the order-optimal sample complexity of $\tilde{\mathcal{O}}(\epsilon^{-2})$ for robust policy evaluation and robust average reward estimation, marking a significant advancement in robust reinforcement learning theory.

Continual Test-Time Adaptation (CTTA) aims to quickly fine-tune the model during the test phase so that it can adapt to multiple unknown downstream domain distributions without pre-acquiring downstream domain data. To this end, existing advanced CTTA methods mainly reduce the catastrophic forgetting of historical knowledge caused by irregular switching of downstream domain data by restoring the initial model or reusing historical models. However, these methods are usually accompanied by serious insufficient learning of new knowledge and interference from potentially harmful historical knowledge, resulting in severe performance degradation. To this end, we propose a class-aware domain Knowledge Fusion and Fission method for continual test-time adaptation, called KFF, which adaptively expands and merges class-aware domain knowledge in old and new domains according to the test-time data from different domains, where discriminative historical knowledge can be dynamically accumulated. Specifically, considering the huge domain gap within streaming data, a domain Knowledge FIssion (KFI) module is designed to adaptively separate new domain knowledge from a paired class-aware domain prompt pool, alleviating the impact of negative knowledge brought by old domains that are distinct from the current domain. Besides, to avoid the cumulative computation and storage overheads from continuously fissioning new knowledge, a domain Knowledge FUsion (KFU) module is further designed to merge the fissioned new knowledge into the existing knowledge pool with minimal cost, where a greedy knowledge dynamic merging strategy is designed to improve the compatibility of new and old knowledge while keeping the computational efficiency.

We propose an extension of Thompson sampling to optimization problems over function spaces where the objective is a known functional of an unknown operator's output. We assume that queries to the operator (such as running a high-fidelity simulator or physical experiment) are costly, while functional evaluations on the operator's output are inexpensive. Our algorithm employs a sample-then-optimize approach using neural operator surrogates. This strategy avoids explicit uncertainty quantification by treating trained neural operators as approximate samples from a Gaussian process (GP) posterior. We derive regret bounds and theoretical results connecting neural operators with GPs in infinite-dimensional settings. Experiments benchmark our method against other Bayesian optimization baselines on functional optimization tasks involving partial differential equations of physical systems, demonstrating better sample efficiency and significant performance gains.

We study the problem of sequential decision-making in environments governed by evolving causal mechanisms. Prior work on structural causal bandits--formulations that integrate causal graphs into multi-armed bandit problems to guide intervention selection--has shown that leveraging the causal structure can reduce unnecessary interventions by identifying possibly-optimal minimal intervention sets (POMISs). However, such formulations fall short in dynamic settings where reward distributions may vary over time, as their static, hence myopic, nature focuses on immediate rewards and overlooks the long-term effects of interventions. In this work, we propose a non-stationary structural causal bandit framework that leverages temporal structural causal models to capture evolving dynamics over time. We characterize how interventions propagate over time by developing graphical tools and assumptions, which form the basis for identifying non-myopic intervention strategies. Within this framework, we devise POMIS$^+$, which captures the existence of variables that contribute to maximizing both immediate and long-term rewards. Our framework provides a principled way to reason about temporally-aware interventions by explicitly modeling information propagation across time. Empirical results validate the effectiveness of our approach, demonstrating improved performance over myopic baselines.

The FAIR Universe – HiggsML Uncertainty Challenge focused on measuring the physical properties of elementary particles with imperfect simulators. Participants were required to compute and report confidence intervals for a parameter of interest regarding the Higgs boson while accounting for various systematic (epistemic) uncertainties. The dataset is a tabular dataset of 28 features and 280 million instances. Each instance represents a simulated proton-proton collision as observed at CERN’s Large Hadron Collider in Geneva, Switzerland. The features of these simulations were chosen to capture key characteristics of different types of particles. These include primary attributes, such as the energy and three-dimensional momentum of the particles, as well as derived attributes, which are calculated from the primary ones using domain-specific knowledge. Additionally, a label feature designates each instance’s type of proton-proton collision, distinguishing the Higgs boson events of interest from three background sources. As outlined in this paper, the permanent dataset release allows long-term benchmarking of new techniques. The leading submissions, including Contrastive Normalising Flows and Density Ratios estimation through classification, are described. Our challenge has brought together the physics and machine learning communities to advance our understanding and methodologies in handling systematic uncertainties within AI techniques.

Clustering is a fundamental task in both machine learning and data mining. Among various methods, edge-colored clustering (ECC) has emerged as a useful approach for handling categorical data. Given a hypergraph with (hyper)edges labeled by colors, ECC aims to assign vertex colors to minimize the number of edges where the vertex color differs from the edge's color. However, traditional ECC has inherent limitations, as it enforces a nonoverlapping and exhaustive clustering. To tackle these limitations, three versions of ECC have been studied: Local ECC and Global ECC, which allow overlapping clusters, and Robust ECC, which accounts for vertex outliers. For these problems, both linear programming (LP) rounding algorithms and greedy combinatorial algorithms have been proposed. While these LP-rounding algorithms provide high-quality solutions, they demand substantial computation time; the greedy algorithms, on the other hand, run very fast but often compromise solution quality. In this paper, we present a family of algorithms that combines the strengths of LP with the computational efficiency of combinatorial algorithms. Both experimental and theoretical analyses show that our algorithms efficiently produce high-quality solutions for all three problems: Local, Global, and Robust ECC. We complement our algorithmic contributions with complexity-theoretic inapproximability results and integrality gap bounds, which suggest that significant theoretical improvements are unlikely. Our results also answer two open questions previously raised in the literature.

Human experts employ diverse strategies to complete a task, producing to multi-modal demonstration data. Although traditional Adversarial Imitation Learning (AIL) methods have achieved notable success, they often collapse theses multi-modal behaviors into a single strategy, failing to replicate expert behaviors. To overcome this limitation, we propose DPAIL, an adversarial IL framework that leverages diffusion models as a policy class to enhance expressiveness. Building on the Adversarial Soft Advantage Fitting (ASAF) framework, which removes the need for policy optimization steps, DPAIL trains a diffusion policy using a binary cross-entropy objective to distinguish expert trajectories from generated ones. To enable optimization of the diffusion policy, we introduce a novel, tractable lower bound on the policy's likelihood. Through comprehensive quantitative and qualitative evaluations against various baselines, we demonstrate that our method not only captures diverse behaviors but also remains robust as the number of behavior modes increases.

Stochastic Gradient Descent (SGD) and its Ruppert–Polyak averaged variant (ASGD) lie at the heart of modern large-scale learning, yet their theoretical properties in high-dimensional settings are rarely understood. In this paper, we provide rigorous statistical guarantees for constant learning-rate SGD and ASGD in high-dimensional regimes. Our key innovation is to transfer powerful tools from high-dimensional time series to online learning. Specifically, by viewing SGD as a nonlinear autoregressive process and adapting existing coupling techniques, we prove the geometric-moment contraction of high-dimensional SGD for constant learning rates, thereby establishing asymptotic stationarity of the iterates. Building on this, we derive the $q$-th moment convergence of SGD and ASGD for any $q\ge2$ in general $\ell^s$-norms, and, in particular, the $\ell^{\infty}$-norm that is frequently adopted in high-dimensional sparse or structured models. Furthermore, we provide sharp high-probability concentration analysis which entails the probabilistic bound of high-dimensional ASGD. Beyond closing a critical gap in SGD theory, our proposed framework offers a novel toolkit for analyzing a broad class of high-dimensional learning algorithms.

Chemical reaction prediction remains a fundamental challenge in organic chemistry, where existing machine learning models face two critical limitations: sensitivity to input permutations (molecule/atom orderings) and inadequate modeling of substructural interactions governing reactivity. These shortcomings lead to inconsistent predictions and poor generalization to real-world scenarios. To address these challenges, we propose ReaDISH, a novel reaction prediction model that learns permutation-invariant representations while incorporating interaction-aware features. It introduces two innovations: (1) symmetric difference shingle encoding, which computes molecular shingle differences to capture reaction-specific structural changes while eliminating order sensitivity; and (2) geometry-structure interaction attention, a mechanism that models intra- and inter-molecular interactions at the shingle level. Extensive experiments demonstrate that ReaDISH improves reaction prediction performance across diverse benchmarks. It shows enhanced robustness with an average improvement of 8.76\% on R$^2$ under permutation perturbations.

While large language models (LLMs) demonstrate impressive capabilities across numerous applications, their robustness remains a critical concern. This paper is motivated by a specific vulnerability: the order sensitivity of LLMs. This vulnerability manifests itself as the order bias observed when LLMs decide between possible options (for example, a preference for the first option) and the tendency of LLMs to provide different answers when options are reordered. The use cases for this scenario extend beyond the classical case of multiple-choice question answering to the use of LLMs for multidocument tasks and as automated evaluators in AI pipelines. We introduce Set-LLM, a novel architectural adaptation for pretrained LLMs that enables the processing of mixed set-text inputs with permutation invariance guarantees. The adaptations involve a new attention mask and new positional encodings specifically designed for sets. We provide a theoretical proof of invariance and demonstrate through experiments that Set-LLM can be trained effectively, achieving comparable or improved performance and maintaining the runtime of the original model, while altogether eliminating order sensitivity.

Recent advances in foundation models have shown promising results in developing generalist robotics that can perform diverse tasks in open-ended scenarios given multimodal inputs. However, current work has been mainly focused on indoor, household scenarios. In this work, we present SimWorld-Robotics (SWR), a simulation platform for embodied AI in large-scale, photorealistic urban environments. Built on Unreal Engine 5, SWR procedurally generates unlimited photorealistic urban scenes populated with dynamic elements such as pedestrians and traffic systems, surpassing prior urban simulations in realism, complexity, and scalability. It also supports multi-robot control and communication. With these key features, we build two challenging robot benchmarks: (1) a multimodal instruction-following task, where a robot must follow vision-language navigation instructions to reach a destination in the presence of pedestrians and traffic; and (2) a multi-agent search task, where two robots must communicate to cooperatively locate and meet each other. Unlike existing benchmarks, these two new benchmarks comprehensively evaluate a wide range of critical robot capacities in realistic scenarios, including (1) multimodal instructions grounding, (2) 3D spatial reasoning in large environments, (3) safe, long-range navigation with people and traffic, (4) multi-robot collaboration, and (5) grounded communication. Our experimental results demonstrate that state-of-the-art models, including vision-language models (VLMs), struggle with our tasks, lacking robust perception, reasoning, and planning abilities necessary for urban environments.

We address the problem of language-guided 3D affordance prediction, a core capability for embodied agents interacting with unstructured environments. Existing methods often rely on fixed affordance categories or require external expert prompts, limiting their ability to generalize across different objects and interpret multi-step instructions. In this work, we introduce $\textit{ViSPLA}$, a novel iterative self-prompting framework that leverages the intrinsic geometry of predicted masks for continual refinement. We redefine affordance detection as a language-conditioned segmentation task: given a 3D point cloud and language instruction, our model predicts a sequence of refined affordance masks, each guided by differential geometric feedback including Laplacians, normal derivatives, and curvature fields. This feedback is encoded into visual prompts that drive a multi-stage refinement decoder, enabling the model to self-correct and adapt to complex spatial structures. To further enhance precision and coherence, we introduce Implicit Neural Affordance Fields, which define continuous probabilistic regions over the 3D surface without additional supervision. Additionally, our Spectral Convolutional Self-Prompting module operates in the frequency domain of the point cloud, enabling multi-scale refinement that captures both coarse and fine affordance structures. Extensive experiments demonstrate that $\textit{ViSPLA}$ achieves state-of-the-art results on both seen and unseen objects on two benchmark datasets. Our framework establishes a new paradigm for open-world 3D affordance reasoning by unifying language comprehension with low-level geometric perception through iterative refinement.

Many \textit{Deep Reinforcement Learning} (DRL) algorithms are sensitive to time discretization, which reduces their performance in real-world scenarios. We propose Continuous Soft Actor-Critic, an off-policy actor-critic DRL algorithm in continuous time and space. It is robust to environment time discretization. We also extend the framework to multi-agent scenarios. This \textit{Multi-Agent Reinforcement Learning} (MARL) algorithm is suitable for both competitive and cooperative settings. Policy evaluation employs stochastic control theory, with loss functions derived from martingale orthogonality conditions. We establish scaling principles for hyperparameters of the algorithm as the environment time discretization $\delta t$ changes ($\delta t \rightarrow 0$). We provide theoretical proofs for the relevant theorems. To validate the algorithm's effectiveness, we conduct comparative experiments between the proposed algorithm and other mainstream methods across multiple tasks in \textit{Virtual Multi-Agent System} (VMAS). Experimental results demonstrate that the proposed algorithm achieves robust performance across various environments with different time discretization parameter settings, outperforming other methods.