NeurIPS 2025 论文列表

We study a sequential decision-making problem on a $n$-node graph $\mathcal{G}$ where each node has an unknown label from a finite set $\mathbf{\Omega}$, drawn from a joint distribution $\mathcal{P}$ that is Markov with respect to $\mathcal{G}$. At each step, selecting a node reveals its label and yields a label-dependent reward. The goal is to adaptively choose nodes to maximize expected accumulated discounted rewards. We impose a frontier exploration constraint, where actions are limited to neighbors of previously selected nodes, reflecting practical constraints in settings such as contact tracing and robotic exploration. We design a Gittins index-based policy that applies to general graphs and is provably optimal when $\mathcal{G}$ is a forest. Our implementation runs in $\mathcal{O}(n^2 \cdot |\mathbf{\Omega}|^2)$ time while using $\mathcal{O}(n \cdot |\mathbf{\Omega}|^2)$ oracle calls to $\mathcal{P}$ and $\mathcal{O}(n^2 \cdot |\mathbf{\Omega}|)$ space. Experiments on synthetic and real-world graphs show that our method consistently outperforms natural baselines, including in non-tree, budget-limited, and undiscounted settings. For example, in HIV testing simulations on real-world sexual interaction networks, our policy detects nearly all positive cases with only half the population tested, substantially outperforming other baselines.

Multimodal Sentiment Analysis (MSA) aims to infer human emotions by integrating complementary signals from diverse modalities. However, in real-world scenarios, missing modalities are common due to data corruption, sensor failure, or privacy concerns, which can significantly degrade model performance. To tackle this challenge, we propose Hyper-Modality Enhancement (HME), a novel framework that avoids explicit modality reconstruction by enriching each observed modality with semantically relevant cues retrieved from other samples. This cross-sample enhancement reduces reliance on fully observed data during training, making the method better suited to scenarios with inherently incomplete inputs. In addition, we introduce an uncertainty-aware fusion mechanism that adaptively balances original and enriched representations to improve robustness. Extensive experiments on three public benchmarks show that HME consistently outperforms state-of-the-art methods under various missing modality conditions, demonstrating its practicality in real-world MSA applications.

Effectively leveraging prior knowledge of a system’s physics is crucial for applications of machine learning to scientific domains. Previous approaches mostly focused on incorporating physical insights at the architectural level. In this paper, we propose a framework to leverage physical information directly into the loss function for prediction and generative modeling tasks on systems like molecules and spins. We derive energy loss functions assuming that each data sample is in thermal equilibrium with respect to an approximate energy landscape. By using the reverse KL divergence with a Boltzmann distribution around the data, we obtain the loss as an energy difference between the data and the model predictions. This perspective also recasts traditional objectives like MSE as energy-based, but with a physically meaningless energy. In contrast, our formulation yields physically grounded loss functions with gradients that better align with valid configurations, while being architecture-agnostic and computationally efficient. The energy loss functions also inherently respect physical symmetries. We demonstrate our approach on molecular generation and spin ground-state prediction and report significant improvements over baselines.

Recently, 3D Gaussian Splatting (3DGS) has achieved state-of-the-art rendering results. However, its efficiency relies on simplifications that disregard the thickness of Gaussian primitives and their overlapping interactions. These simplifications can lead to popping artifacts due to inaccurate sorting, thereby affecting the rendering quality. In this paper, we propose Screen-Aligned Primitives (SAP), an anisotropic kernel that generates primitives parallel to the image plane for each view. Our rasterization pipeline enables full per-pixel ordering in real time. Since the primitives are parallel for a given viewpoint, a single global sorting operation suffices for correct per-pixel depth ordering. We formulate 3D reconstruction as a combination of a 3D-consistent decoder and 2D view-specific primitives, and further propose a highly efficient decoder to ensure 3D consistency. Moreover, within our framework, the primitive function values remain consistent between view space and screen space, allowing arbitrary radial basis functions (RBFs) to represent the scene without introducing projection errors. Experiments on diverse datasets demonstrate that our method achieves state-of-the-art rendering quality while maintaining real-time performance.

The convergence of online learning algorithms in games under self-play is a fundamental question in game theory and machine learning. Among various notions of convergence, last-iterate convergence is particularly desirable, as it reflects the actual decisions made by the learners and captures the day-to-day behavior of the learning dynamics. While many algorithms are known to converge in the average-iterate, achieving last-iterate convergence typically requires considerably more effort in both the design and the analysis of the algorithm. Somewhat surprisingly, we show in this paper that for a large family of games, there exists a simple black-box reduction that transforms the average iterates of an uncoupled learning dynamics into the last iterates of a new uncoupled learning dynamics, thus also providing a reduction from last-iterate convergence to average-iterate convergence. Our reduction applies to games where each player’s utility is linear in both their own strategy and the joint strategy of all opponents. This family includes two-player bimatrix games and generalizations such as multi-player polymatrix games. By applying our reduction to the Optimistic Multiplicative Weights Update algorithm, we obtain new state-of-the-art last-iterate convergence rates for uncoupled learning dynamics in multi-player zero-sum polymatrix games: (1) an $O(\frac{\log d}{T})$ last-iterate convergence rate under gradient feedback, representing an exponential improvement in the dependence on the dimension $d$ (i.e., the maximum number of actions available to either player); and (2) an $\tilde{O}(d^{\frac{1}{5}}T^{-\frac{1}{5}})$ last-iterate convergence rate under bandit feedback, improving upon the previous best rates of $\tilde{O}(\sqrt{d}T^{-\frac{1}{8}})$ and $\tilde{O}(\sqrt{d}T^{-\frac{1}{6}})$.

We study Diffusion Schrödinger Bridge (DSB) models in the context of dynamical astrophysical systems, specifically tackling observational inverse prediction tasks within Giant Molecular Clouds (GMCs) for star formation. We introduce the Astro-DSB model, a variant of DSB with the pairwise domain assumption tailored for astrophysical dynamics. By investigating its learning process and prediction performance in both physically simulated data and in real observations (the Taurus B213 data), we present two main takeaways. First, from the astrophysical perspective, our proposed paired DSB method improves interpretability, learning efficiency, and prediction performance over conventional astrostatistical and other machine learning methods. Second, from the generative modeling perspective, probabilistic generative modeling reveals improvements over discriminative pixel-to-pixel modeling in Out-Of-Distribution (OOD) testing cases of physical simulations with unseen initial conditions and different dominant physical processes. Our study expands research into diffusion models beyond the traditional visual synthesis application and provides evidence of the models' learning abilities beyond pure data statistics, paving a path for future physics-aware generative models which can align dynamics between machine learning and real (astro)physical systems.

Class-imbalanced learning (CIL) on tabular data is important in many real-world applications where the minority class holds the critical but rare outcomes. In this paper, we present CLIMB, a comprehensive benchmark for class-imbalanced learning on tabular data. CLIMB includes 73 real-world datasets across diverse domains and imbalance levels, along with unified implementations of 29 representative CIL algorithms. Built on a high-quality open-source Python package with unified API designs, detailed documentation, and rigorous code quality controls, CLIMB supports easy implementation and comparison between different CIL algorithms. Through extensive experiments, we provide practical insights on method accuracy and efficiency, highlighting the limitations of naive rebalancing, the effectiveness of ensembles, and the importance of data quality. Our code, documentation, and examples are available at https://github.com/ZhiningLiu1998/imbalanced-ensemble.

Large vision-language models (LVLMs) are increasingly deployed in interactive applications such as virtual and augmented reality, where a first-person (egocentric) view captured by head-mounted cameras serves as key input. While this view offers fine-grained cues about user attention and hand-object interactions, its narrow field of view and lack of global context often lead to failures on spatially or contextually demanding queries. To address this, we introduce a framework that augments egocentric inputs with third-person (exocentric) views, providing complementary information such as global scene layout and object visibility to LVLMs. We present E3VQA, the first benchmark for multi-view question answering with 4K high-quality question-answer pairs grounded in synchronized ego-exo image pairs. Additionally, we propose M3CoT, a training-free prompting technique that constructs a unified scene representation by integrating scene graphs from three complementary perspectives. M3CoT enables LVLMs to reason more effectively across views, yielding consistent performance gains (4.84\% for GPT-4o and 5.94\% for Gemini 2.0 Flash) over a recent CoT baseline. Our extensive evaluation reveals key strengths and limitations of LVLMs in multi-view reasoning and highlights the value of leveraging both egocentric and exocentric inputs. The dataset and source code are available at [https://github.com/Leeinsu1/Towards-Comprehensive-Scene-Understanding](https://github.com/Leeinsu1/Towards-Comprehensive-Scene-Understanding).

Predicting the binding affinity of protein-ligand complexes plays a vital role in drug discovery. Unfortunately, progress has been hindered by the lack of large-scale and high-quality binding affinity labels. The widely used PDBbind dataset has fewer than 20K labeled complexes. Self-supervised learning, especially graph contrastive learning (GCL), provides a unique opportunity to break the barrier by pretraining graph neural network models based on vast unlabeled complexes and fine-tuning the models on much fewer labeled complexes. However, the problem faces unique challenges, including a lack of a comprehensive unlabeled dataset with well-defined positive/negative complex pairs and the need to design GCL algorithms that incorporate the unique characteristics of such data. To fill the gap, we propose DecoyDB, a large-scale, structure-aware dataset specifically designed for self-supervised GCL on protein–ligand complexes. DecoyDB consists of high-resolution ground truth complexes and diverse decoy structures with computationally generated binding poses that range from realistic to suboptimal. Each decoy is annotated with a Root Mean Square Deviation (RMSD) from the native pose. We further design a customized GCL framework to pretrain graph neural networks based on DecoyDB and fine-tune the models with labels from PDBbind. Extensive experiments confirm that models pretrained with DecoyDB achieve superior accuracy, sample efficiency, and generalizability.

Equivariant Graph Neural Networks (EGNNs) have demonstrated significant success in modeling microscale systems, including those in chemistry, biology and materials science. However, EGNNs face substantial computational challenges due to the high cost of constructing edge features via spherical tensor products, making them almost impractical for large-scale systems. To address this limitation, we introduce E2Former, an equivariant and efficient transformer architecture that incorporates a Wigner $6j$ convolution (Wigner $6j$ Conv). By shifting the computational burden from edges to nodes, Wigner $6j$ Conv reduces the complexity from $O(| \mathcal{E}|)$ to $O(| \mathcal{V}|)$ while preserving both the model's expressive power and rotational equivariance. We show that this approach achieves a 7x–30x speedup compared to conventional $\mathrm{SO}(3)$ convolutions. Furthermore, our empirical results demonstrate that the derived E2Former mitigates the computational challenges of existing approaches without compromising the ability to capture detailed geometric information. This development could suggest a promising direction for scalable molecular modeling.

Marked Temporal Point Process (MTPP) has been well studied to model the event distribution in marked event streams, which can be used to predict the mark and arrival time of the next event. However, existing studies overlook that the distribution of event marks is highly imbalanced in many real-world applications, with some marks being frequent but others rare. The imbalance poses a significant challenge to the performance of the next event prediction, especially for events of rare marks. To address this issue, we propose a thresholding method, which learns thresholds to tune the mark probability normalized by the mark's prior probability to optimize mark prediction, rather than predicting the mark directly based on the mark probability as in existing studies. In conjunction with this method, we predict the mark first and then the time. In particular, we develop a novel neural Marked Temporal Point Process (MTPP) model to support effective time sampling and estimation of mark probability without computationally expensive numerical improper integration. Extensive experiments on real-world datasets demonstrate the superior performance of our solution against various baselines for the next event mark and time prediction. The code is available at https://github.com/undes1red/IFNMTPP.

Keypoint estimation is a fundamental task in computer vision, but generally requires large-scale annotated data for training. Few-shot and unsupervised keypoint estimation are prevalent economical paradigms, but the former still requires annotations for extensive novel classes while the latter only supports for single class. In this paper, we focus on the task of weak-shot keypoint estimation, where multiple novel classes are learned from unlabeled images with the help of labeled base classes. The key problem is what to transfer from base classes to novel classes, and we propose to transfer keyness and correspondence, which essentially belong to comparing entities and thus are class-agnostic and class-wise transferable. The keyness compares which pixel in the local region is more key, which can guide the keypoints of novel classes to move towards the local maximum (i.e., obtaining keypoints). The correspondence compares whether the two pixels belongs to the same semantic part, which can activate the keypoints of novel classes by reinforcing the consistency between corresponding points on two paired images. By transferring keyness and correspondence, our framework achieves favourable performance for weak-shot keypoint estimation. Extensive experiments and analyses on large-scale benchmark MP-100 demonstrate our effectiveness.

Foundation models have shown remarkable success across scientific domains, yet their impact in chemistry remains limited due to the absence of diverse, large-scale, high-quality datasets that reflect the field's multifaceted nature. We present the ChemPile, an open dataset containing over 75 billion tokens of curated chemical data, specifically built for training and evaluating general-purpose models in the chemical sciences. The dataset mirrors the human learning journey through chemistry---from educational foundations to specialized expertise---spanning multiple modalities and content types including structured data in diverse chemical representations (SMILES, SELFIES, IUPAC names, InChI, molecular renderings), scientific and educational text, executable code, and chemical images. ChemPile integrates foundational knowledge (textbooks, lecture notes), specialized expertise (scientific articles and language-interfaced data), visual understanding (molecular structures, diagrams), and advanced reasoning (problem-solving traces and code)---mirroring how human chemists develop expertise through diverse learning materials and experiences. Constructed through hundreds of hours of expert curation, the ChemPile captures both foundational concepts and domain-specific complexity. We provide standardized training, validation, and test splits, enabling robust benchmarking. ChemPile is openly released via HuggingFace with a consistent API, permissive license, and detailed documentation. We hope the ChemPile will serve as a catalyst for chemical AI, enabling the development of the next generation of chemical foundation models.

Large language models (LLMs) have achieved remarkable performance across many generation tasks. Nevertheless, effectively aligning them with desired behaviors remains a significant challenge. Activation steering is an effective and cost-efficient approach that directly modifies the activations of LLMs during the inference stage, aligning their responses with the desired behaviors and avoiding the high cost of fine-tuning. Existing methods typically indiscriminately intervene to all generations or rely solely on the question to determine intervention, which limits the accurate assessment of the intervention strength. To this end, we propose the **F**lexible **A**ctivation **S**teering with **B**acktracking (**FASB**) framework, which dynamically determines both the necessity and strength of intervention by tracking the internal states of the LLMs during generation, considering both the question and the generated content. Since intervening after detecting a deviation from the desired behavior is often too late, we further propose the backtracking mechanism to correct the deviated tokens and steer the LLMs toward the desired behavior. Extensive experiments on the TruthfulQA dataset and six multiple-choice datasets demonstrate that our method outperforms baselines. Our code will be released at https://github.com/gjw185/FASB.

Deep learning-based image stitching methods have achieved promising performance on conventional stitching datasets. However, real-world scenarios may introduce challenges such as complex weather conditions, illumination variations, and dynamic scene motion, which severely degrade image quality and lead to significant misalignment in stitching results. To solve this problem, we propose an adverse condition-tolerant image stitching network, dubbed ACDIS. We first introduce a bidirectional consistency learning framework, which ensures reliable alignment through an iterative optimization paradigm that integrates differentiable image restoration and Gaussian-distribute encoded homography estimation. Subsequently, we incorporate motion constraints into the seamless composition network to produce robust stitching results without interference from moving scenes. We further propose the first adverse scene image stitching dataset, which covers diverse parallax and scenes under low-light, haze, and underwater environments. Extensive experiments show that the proposed method can generate visually pleasing stitched images under adverse conditions, outperforming state-of-the-art methods.

Generative diffusion models have achieved remarkable success in producing high-quality images. However, these models typically operate in continuous intensity spaces, diffusing independently across pixels and color channels. As a result, they are fundamentally ill-suited for applications involving inherently discrete quantities such as particle counts or material units, that are constrained by strict conservation laws like mass conservation, limiting their applicability in scientific workflows. To address this limitation, we propose Discrete Spatial Diffusion (DSD), a framework based on a continuous-time, discrete-state jump stochastic process that operates directly in discrete spatial domains while strictly preserving particle counts in both forward and reverse diffusion processes. By using spatial diffusion to achieve particle conservation, we introduce stochasticity naturally through a discrete formulation. We demonstrate the expressive flexibility of DSD by performing image synthesis, class conditioning, and image inpainting across standard image benchmarks, while exactly conditioning total image intensity. We validate DSD on two challenging scientific applications: porous rock microstructures and lithium-ion battery electrodes, demonstrating its ability to generate structurally realistic samples under strict mass conservation constraints, with quantitative evaluation using state-of-the-art metrics for transport and electrochemical performance.

Understanding architectural differences in language models is challenging, especially at academic-scale pretraining (e.g., 1.3B parameters, 100B tokens), where results are often dominated by noise and randomness. To overcome this, we introduce controlled synthetic pretraining tasks that isolate and evaluate core model capabilities. Within this framework, we discover \emph{Canon layers}: lightweight architectural components—named after the musical term ``canon''—that promote horizontal information flow across neighboring tokens. Canon layers compute weighted sums of nearby token representations and integrate seamlessly into Transformers, linear attention, state-space models, or any sequence architecture. We present 12 key results. This includes how Canon layers enhance reasoning depth (e.g., by $2\times$), reasoning breadth, knowledge manipulation, etc. They lift weak architectures like NoPE to match RoPE, and linear attention to rival SOTA linear models like Mamba2/GDN—validated both through synthetic tasks and real-world academic-scale pretraining. This synthetic playground offers an \emph{economical, principled path} to isolate core model capabilities often obscured at academic scales. Equipped with infinite high-quality data, it may even \emph{predict} how future architectures will behave as training pipelines improve—e.g., through better data curation or RL-based post-training—unlocking deeper reasoning and hierarchical inference.

The increasing use of 360$^\circ$ images across various domains has emphasized the need for robust depth estimation techniques tailored for omnidirectional images. However, obtaining large-scale labeled datasets for 360$^\circ$ depth estimation remains a significant challenge. In this paper, we propose RPG360, a training-free robust 360$^\circ$ monocular depth estimation method that leverages perspective foundation models and graph optimization. Our approach converts 360$^\circ$ images into six- face cubemap representations, where a perspective foundation model is employed to estimate depth and surface normals. To address depth scale inconsistencies across different faces of the cubemap, we introduce a novel depth scale alignment technique using graph-based optimization, which parameterizes the predicted depth and normal maps while incorporating an additional per-face scale parameter. This optimization ensures depth scale consistency across the six-face cubemap while preserving 3D structural integrity. Furthermore, as foundation models exhibit inherent robustness in zero-shot settings, our method achieves superior performance across diverse datasets, including Matterport3D, Stanford2D3D, and 360Loc. We also demonstrate the versatility of our depth estimation approach by validating its benefits in downstream tasks such as feature matching 3.2 ∼ 5.4% and Structure from Motion 0.2 ∼ 9.7% in AUC@5$^\circ$.

Finding an $\epsilon$-stationary point of a nonconvex function with a Lipschitz continuous Hessian is a central problem in optimization. Regularized Newton methods are a classical tool and have been studied extensively, yet they still face a trade‑off between global and local convergence. Whether a parameter-free algorithm of this type can simultaneously achieve optimal global complexity and quadratic local convergence remains an open question. To bridge this long-standing gap, we propose a new class of regularizers constructed from the current and previous gradients, and leverage the conjugate gradient approach with a negative curvature monitor to solve the regularized Newton equation. The proposed algorithm is adaptive, requiring no prior knowledge of the Hessian Lipschitz constant, and achieves a global complexity of $O(\epsilon^{-\frac{3}{2}})$ in terms of the second-order oracle calls, and $\tilde O(\epsilon^{-\frac{7}{4}})$ for Hessian-vector products, respectively. When the iterates converge to a point where the Hessian is positive definite, the method exhibits quadratic local convergence. Preliminary numerical results, including training the physics-informed neural networks, illustrate the competitiveness of our algorithm.