NeurIPS 2025 论文列表

Monte Carlo Tree Diffusion (MCTD) integrates diffusion models with structured tree search to enable effective trajectory exploration through stepwise reasoning. However, MCTD remains fundamentally limited by training trajectory lengths. While periodic replanning allows plan concatenation for longer plan generation, the planning process remains locally confined, as MCTD searches within individual trajectories without access to global context. We propose Compositional Monte Carlo Tree Diffusion (C-MCTD), a framework that elevates planning from individual trajectory optimization to reasoning over complete plan compositions. C-MCTD introduces three complementary components: (1) Online Composer, which performs globally-aware planning by searching across entire plan compositions; (2) Distributed Composer, which reduces search complexity through parallel exploration from multiple starting points; and (3) Preplan Composer, which accelerates inference by leveraging cached plan graphs.

Visual grounding in 3D is the key for embodied agents to localize language-referred objects in open-world environments. However, existing benchmarks are limited to indoor focus, single-platform constraints, and small scale. We introduce 3EED, a multi-platform, multi-modal 3D grounding benchmark featuring RGB and LiDAR data from vehicle, drone, and quadruped platforms. We provide over 128,000 objects and 22,000 validated referring expressions across diverse outdoor scenes -- 10x larger than existing datasets. We develop a scalable annotation pipeline combining vision-language model prompting with human verification to ensure high-quality spatial grounding. To support cross-platform learning, we propose platform-aware normalization and cross-modal alignment techniques, and establish benchmark protocols for in-domain and cross-platform evaluations. Our findings reveal significant performance gaps, highlighting the challenges and opportunities of generalizable 3D grounding. The 3EED dataset and benchmark toolkit are released to advance future research in language-driven 3D embodied perception.

This paper investigates the occlusion problems in virtual try-on (VTON) tasks. According to how they affect the try-on results, the occlusion issues of existing VTON methods can be grouped into two categories: (1) Inherent Occlusions, which are the ghosts of the clothing from reference input images that exist in the try-on results. (2) Acquired Occlusions, where the spatial structures of the generated human body parts are disrupted and appear unreasonable. To this end, we analyze the causes of these two types of occlusions, and propose a novel mask-free VTON framework based on our analysis to deal with these occlusions effectively. In this framework, we develop two simple-yet-powerful operations: (1) The background pre-replacement operation prevents the model from confusing the target clothing information with the human body or image background, thereby mitigating inherent occlusions. (2) The covering-and-eliminating operation enhances the model's ability of understanding and modeling human semantic structures, leading to more realistic human body generation and thus reducing acquired occlusions. Moreover, our method is highly generalizable, which can be applied in in-the-wild scenarios, and our proposed operations can also be easily integrated into different generative network architectures (e.g., GANs and diffusion models) in a plug-and-play manner. Extensive experiments on three VTON datasets validate the effectiveness and generalization ability of our method. Both qualitative and quantitative results demonstrate that our method outperforms recently proposed VTON benchmarks.

Molecular dynamics (MD) provides insights into atomic-scale processes by integrating over time the equations that describe the motion of atoms under the action of interatomic forces. Machine learning models have substantially accelerated MD by providing inexpensive predictions of the forces, but they remain constrained to minuscule time integration steps, which are required by the fast time scale of atomic motion. In this work, we propose FlashMD, a method to predict the evolution of positions and momenta over strides that are between one and two orders of magnitude longer than typical MD time steps. We incorporate considerations on the mathematical and physical properties of Hamiltonian dynamics in the architecture, generalize the approach to allow the simulation of any thermodynamic ensemble, and carefully assess the possible failure modes of a direct MD approach. We validate FlashMD’s accuracy in reproducing equilibrium and time‐dependent properties, using both system‐specific and general-purpose models, extending the ability of MD simulation to reach the long time scales needed to model microscopic processes of high scientific and technological relevance.

Growing data privacy demands, driven by regulations like GDPR and CCPA, require machine unlearning methods capable of swiftly removing the influence of specific training points. Although verified approaches like SISA, using data slicing and checkpointing, achieve efficient unlearning for single models by reverting to intermediate states, these methods struggle in teacher-student knowledge distillation settings. Unlearning in the teacher typically forces costly, complete student retraining due to pervasive information propagation during distillation. Our primary contribution is PURGE (Partitioned Unlearning with Retraining Guarantee for Ensembles), a novel framework integrating verified unlearning with distillation. We introduce constituent mapping and an incremental multi-teacher strategy that partitions the distillation process, confines each teacher constituent’s impact to distinct student data subsets, and crucially maintains data isolation. The PURGE framework substantially reduces retraining overhead—requiring only partial student updates—when teacher-side unlearning occurs. We provide both theoretical analysis, quantifying significant speed-ups in the unlearning process, and empirical validation on multiple datasets, demonstrating that PURGE achieves these efficiency gains while maintaining student accuracy comparable to standard baselines.

Node tokenized graph Transformers (GTs) have shown promising performance in node classification. The generation of token sequences is the key module in existing tokenized GTs which transforms the input graph into token sequences, facilitating the node representation learning via Transformer. In this paper, we observe that the generations of token sequences in existing GTs only focus on the first-order neighbors on the constructed similarity graphs, which leads to the limited usage of nodes to generate diverse token sequences, further restricting the potential of tokenized GTs for node classification. To this end, we propose a new method termed SwapGT. SwapGT first introduces a novel token swapping operation based on the characteristics of token sequences that fully leverages the semantic relevance of nodes to generate more informative token sequences. Then, SwapGT leverages a Transformer-based backbone to learn node representations from the generated token sequences. Moreover, SwapGT develops a center alignment loss to constrain the representation learning from multiple token sequences, further enhancing the model performance. Extensive empirical results on various datasets showcase the superiority of SwapGT for node classification. Code is available at https://github.com/JHL-HUST/SwapGT.

We study online learning of feedforward neural networks with the sign activation function that implement functions from the unit ball in $\mathbb{R}^d$ to a finite label set $\mathcal{Y} = \{1, \ldots, Y \}$. First, we characterize a margin condition that is sufficient and in some cases necessary for online learnability of a neural network: Every neuron in the first hidden layer classifies all instances with some margin $\gamma$ bounded away from zero. Quantitatively, we prove that for any net, the optimal mistake bound is at most approximately $\mathtt{TS}(d,\gamma)$, which is the $(d,\gamma)$-totally-separable-packing number, a more restricted variation of the standard $(d,\gamma)$-packing number. We complement this result by constructing a net on which any learner makes $\mathtt{TS}(d,\gamma)$ many mistakes. We also give a quantitative lower bound of approximately $\mathtt{TS}(d,\gamma) \geq \max\{1/(\gamma \sqrt{d})^d, d\}$ when $\gamma \geq 1/2$, implying that for some nets and input sequences every learner will err for $\exp(d)$ many times, and that a dimension-free mistake bound is almost always impossible. To remedy this inevitable dependence on $d$, it is natural to seek additional natural restrictions to be placed on the network, so that the dependence on $d$ is removed. We study two such restrictions. The first is the multi-index model, in which the function computed by the net depends only on $s \ll d$ orthonormal directions. We prove a mistake bound of approximately $(1.5/\gamma)^{s + 2}$ in this model. The second is the extended margin assumption. In this setting, we assume that all neurons (in all layers) in the network classify every ingoing input from previous layer with margin $\gamma$ bounded away from zero. In this model, we prove a mistake bound of approximately $(\log Y)/ \gamma^{O(L)}$, where L is the depth of the network.

Theory of Mind (ToM), the ability to understand people's minds based on their behavior, is key to developing socially intelligent agents. Current approaches to ToM reasoning either rely on prompting Large Language Models (LLMs), which are prone to systematic errors, or use handcrafted, rigid agent models for model-based inference, which are more robust but fail to generalize across domains. In this work, we introduce *AutoToM*, an automated agent modeling method for scalable, robust, and interpretable mental inference. Given a ToM problem, *AutoToM* first proposes an initial agent model and then performs automated Bayesian inverse planning based on this model, leveraging an LLM backend. Guided by inference uncertainty, it iteratively refines the model by introducing additional mental variables and/or incorporating more timesteps in the context. Across five diverse benchmarks, *AutoToM* outperforms existing ToM methods and even large reasoning models. Additionally, we show that *AutoToM* can produce human‐like confidence estimates and enable online mental inference for embodied decision-making.

Video Temporal Grounding (VTG) aims to localize relevant segments in untrimmed videos based on natural language queries and has seen notable progress in recent years. However, most existing methods suffer from two critical limitations. First, they are prone to learning superficial co-occurrence patterns—such as associating specific objects or phrases with certain events—induced by dataset biases, which ultimately degrades their semantic understanding abilities. Second, they typically assume that relevant segments always exist in the video, an assumption misaligned with real-world scenarios where queried content may be absent. Fortunately, causal inference offers a natural solution to the above-mentioned issues by disentangling dataset-induced biases and enabling counterfactual reasoning about query relevance. To this end, we propose CausalVTG, a novel framework that explicitly integrates causal reasoning into VTG. Specifically, we introduce a causality-aware disentangled encoder (CADE) based on front-door adjustment to mitigate confounding biases in visual and textual modalities. To better capture temporal granularity, we design a multi-scale temporal perception module (MSTP) that reconstructs query-conditioned video features at multiple resolutions. Additionally, a counterfactual contrastive learning objective is employed to help the model discern whether a query is truly grounded in a video. Extensive experiments on five widely-used benchmarks demonstrate that CausalVTG outperforms state-of-the-art methods, achieving higher localization precision under stricter IoU thresholds and more accurately identifying whether a query is truly grounded in the video. These results demonstrate both the effectiveness and generalizability of proposed CausalVTG.

Higher-order information is crucial for relational learning in many domains where relationships extend beyond pairwise interactions. Hypergraphs provide a natural framework for modeling such relationships, which has motivated recent extensions of graph neural network (GNN) architectures to hypergraphs. Most of these architectures rely on message-passing to encode higher-order information. In this paper, we propose to instead use hypergraph-level encodings based on characteristics such as hypergraph Laplacians and discrete curvature notions. These encodings can be used on datasets that are naturally parametrized as hypergraphs and on graph-level datasets, which we reparametrize as hypergraphs to compute encodings. In both settings, performance increases significantly, on social networks by more than 10 percent. Our theoretical analysis shows that hypergraph-level encodings provably increase the representational power of message-passing graph neural networks beyond that of their graph-level counterparts. For complete reproducibility, we release our codebase: https://github.com/Weber-GeoML/Hypergraph_Encodings.

Large-scale neural language models exhibit remarkable performance in in-context learning: the ability to learn and reason about the input context on the fly. This work studies in-context counterfactual reasoning in language models, that is, the ability to predict consequences of a hypothetical scenario. We focus on a well-defined, synthetic linear regression task that requires noise abduction. Accurate prediction is based on (1) inferring an unobserved latent concept and (2) copying contextual noise from factual observations. We show that language models are capable of counterfactual reasoning. Further, we enhance existing identifiability results and reduce counterfactual reasoning for a broad class of functions to a transformation on in-context observations. In Transformers, we find that self-attention, model depth and pre-training data diversity drive performance. Moreover, we provide mechanistic evidence that the latent concept is linearly represented in the residual stream and we introduce designated *noise abduction heads* central to performing counterfactual reasoning. Lastly, our findings extend to counterfactual reasoning under SDE dynamics and reflect that Transformers can perform noise abduction on sequential data, providing preliminary evidence on the potential for counterfactual story generation. Our code is available under *https://github.com/mrtzmllr/iccr*.

Out-of-distribution (OOD) detection and segmentation are crucial for deploying machine learning models in safety-critical applications such as autonomous driving and robot-assisted surgery. While prior research has primarily focused on unimodal image data, real-world applications are inherently multimodal, requiring the integration of multiple modalities for improved OOD detection. A key challenge is the lack of supervision signals from unknown data, leading to overconfident predictions on OOD samples. To address this challenge, we propose Feature Mixing, an extremely simple and fast method for synthesizing multimodal outliers with theoretical support, which can be further optimized to help the model better distinguish between in-distribution (ID) and OOD data. Feature Mixing is modality-agnostic and applicable to various modality combinations. Additionally, we introduce CARLA-OOD, a new multimodal dataset for OOD segmentation, featuring synthetic OOD objects across diverse scenes and weather conditions. Extensive experiments on SemanticKITTI, nuScenes, CARLA-OOD datasets, and the MultiOOD benchmark demonstrate that Feature Mixing achieves state-of-the-art performance with a $10 \times$ to $370 \times$ speedup. Our source code and dataset are available at https://github.com/mona4399/FeatureMixing.

Learning how the world works is central to building AI agents that can adapt to complex environments. Traditional world models based on deep-learning demand vast amounts of training data, and do not flexibly update their knowledge from sparse observations. Recent advances in program synthesis using Large Language Models (LLMs) give an alternate approach which learns world models represented as source code, supporting strong generalization from little data. To date, application of program-structured world models remains limited to natural language and grid-world domains. We introduce a novel program synthesis method for effectively modeling complex, non-gridworld domains by representing a world model as an exponentially-weighted product of programmatic experts (PoE-World) synthesized by LLMs. We show that this approach can learn complex, stochastic world models from just a few observations. We evaluate the learned world models by embedding them in a model-based planning agent, demonstrating efficient performance and generalization to unseen levels on Atari's Pong and Montezuma's Revenge.

Training large language models (LLMs) commonly relies on adaptive optimizers such as Adam (Kingma & Ba 2015), which accelerate convergence through moment estimates but incur substantial memory overhead. Recent stateless approaches such as SWAN (Ma et al., 2024) have shown that appropriate preprocessing of instantaneous gradient matrices can match the performance of adaptive methods without storing optimizer states. Building on this insight, we introduce \emph{gradient multi-normalization}, a principled framework for designing stateless optimizers that normalize gradients with respect to multiple norms simultaneously. Whereas standard first-order methods can be viewed as gradient normalization under a single norm (Bernstein & Newhouse, 2024), our formulation generalizes this perspective to a multi-norm setting. We derive an efficient alternating scheme that enforces these normalization constraints and show that our procedure can produce, up to an arbitrary precision, a fixed-point of the problem. This unifies and extends prior stateless optimizers, showing that SWAN arises as a specific instance with particular norm choices. Leveraging this principle, we develop SinkGD, a lightweight matrix optimizer that retains the memory footprint of SGD while substantially reducing computation relative to whitening-based methods. On the memory-efficient LLaMA training benchmark (Zhao et al., 2024), SinkGD achieves state-of-the-art performance, reaching the same evaluation perplexity as Adam using only 40\% of the training tokens.

Optical flow estimation has achieved promising results in conventional scenes but faces challenges in high-speed and low-light scenes, which suffer from motion blur and insufficient illumination. These conditions lead to weakened texture and amplified noise and deteriorate the appearance saturation and boundary completeness of frame cameras, which are necessary for motion feature matching. In degraded scenes, the frame camera provides dense appearance saturation but sparse boundary completeness due to its long imaging time and low dynamic range. In contrast, the event camera offers sparse appearance saturation, while its short imaging time and high dynamic range gives rise to dense boundary completeness. Traditionally, existing methods utilize feature fusion or domain adaptation to introduce event to improve boundary completeness. However, the appearance features are still deteriorated, which severely affects the mostly adopted discriminative models that learn the mapping from visual features to motion fields and generative models that generate motion fields based on given visual features. So we introduce diffusion models that learn the mapping from noising flow to clear flow, which is not affected by the deteriorated visual features. Therefore, we propose a novel optical flow estimation framework Diff-ABFlow based on diffusion models with frame-event appearance-boundary fusion. Inspired by the appearance-boundary complementarity of frame and event, we propose an Attention-Guided Appearance-Boundary Fusion module to fuse frame and event. Based on diffusion models, we propose a Multi-Condition Iterative Denoising Decoder. Our proposed method can effectively utilize the respective advantages of frame and event, and shows great robustness to degraded input. In addition, we propose a dual-modal optical flow dataset for generalization experiments. Extensive experiments have verified the superiority of our proposed method. The code is released at <https://github.com/Haonan-Wang-aurora/Diff-ABFlow>.

Deep Neural Networks (DNNs) have demonstrated remarkable performance across various domains, including computer vision and natural language processing. However, they often struggle to accurately quantify their predictions' uncertainty, limiting their broader adoption in critical industrial applications. Uncertainty Quantification (UQ) for Deep Learning seeks to address this challenge by providing methodologies to improve the reliability of uncertainty estimates. While numerous techniques have been proposed, a unified tool remains lacking that offers a seamless workflow for evaluating and integrating these methods. To bridge this gap, we introduce **Torch-Uncertainty**, a *PyTorch* and *Lightning* framework designed to streamline the training and evaluation of DNNs with UQ techniques. In this paper, we outline the foundational principles of our library and present comprehensive experimental results that benchmark a diverse set of UQ methods across classification, segmentation, and regression tasks. Our library is available at: https://github.com/ENSTA-U2IS-AI/torch-uncertainty.

Existing vision tokenization isolates the optimization of vision tokenizers from downstream training, implicitly assuming the visual tokens can generalize well across various tasks, e.g., image generation and visual question answering. The vision tokenizer optimized for low-level reconstruction is agnostic to downstream tasks requiring varied representations and semantics. This decoupled paradigm introduces a critical misalignment: The loss of the vision tokenization can be the representation bottleneck for target tasks. For example, errors in tokenizing text in a given image lead to poor results when recognizing or generating them. To address this, we propose ETT, an end-to-end vision tokenizer tuning approach that enables joint optimization between vision tokenization and target autoregressive tasks. Unlike prior autoregressive models that use only discrete indices from a frozen vision tokenizer, ETT leverages the visual embeddings of the tokenizer codebook, and optimizes the vision tokenizers end-to-end with both reconstruction and caption objectives. ETT can be seamlessly integrated into existing training pipelines with minimal architecture modifications. Our ETT is simple to implement and integrate, without the need to adjust the original codebooks or architectures of the employed large language models. Extensive experiments demonstrate that our proposed end-to-end vision tokenizer tuning unlocks significant performance gains, i.e., 2-6% for multimodal understanding and visual generation tasks compared to frozen tokenizer baselines, while preserving the original reconstruction capability. We hope this very simple and strong method can empower multimodal foundation models besides image generation and understanding.

Prediction-Powered Inference (PPI) is a recently proposed statistical inference technique for parameter estimation that leverages pseudo-labels on both labeled and unlabeled data to construct an unbiased, low-variance estimator. In this work, we extend its core idea to semi-supervised learning (SSL) for model training, introducing a novel unbiased gradient estimator. This extension addresses a key challenge in SSL: while unlabeled data can improve model performance, its benefit heavily depends on the quality of pseudo-labels. Inaccurate pseudo-labels can introduce bias, leading to suboptimal models. To balance the contributions of labeled and pseudo-labeled data, we utilize an interpolation parameter and tune it on the fly, alongside the model parameters, using a one-dimensional online learning algorithm. We verify the practical advantage of our approach through experiments on both synthetic and real datasets, demonstrating improved performance over classic SSL baselines and PPI methods that tune the interpolation parameter offline.

Existing code generation benchmarks primarily evaluate functional correctness, with limited attention to code efficiency, and they are often restricted to a single language such as Python. To address this gap, we introduce EffiBench‑X, the first large‑scale multi‑language benchmark specifically designed for robust efficiency evaluation of LLM‑generated code. EffiBench‑X supports Python, C++, Java, JavaScript, Ruby, and Go, and comprises competitive programming tasks paired with human‑expert solutions as efficiency baselines. Evaluating state‑of‑the‑art LLMs on EffiBench‑X reveals that while models frequently generate functionally correct code, they consistently underperform human experts in efficiency. Even the most efficient LLM‑generated solutions (e.g., Qwen3‑32B) achieve only around 62% of human efficiency on average, with significant language‑specific variation: models tend to perform better in Python, Ruby, and JavaScript than in Java, C++, and Go (e.g., DeepSeek‑R1’s Python code is markedly more efficient than its Java code). These findings highlight the need for research into optimization‑oriented methods to improve the efficiency of LLM‑generated code across diverse languages. The dataset and evaluation infrastructure are publicly available at https://github.com/EffiBench/EffiBench-X.git and https://huggingface.co/datasets/EffiBench/effibench-x.