NeurIPS 2025 Papers

Retinal vessel segmentation is critical for medical diagnosis, yet existing models often struggle to generalize across domains due to appearance variability, limited annotations, and complex vascular morphology. We propose GraphSeg, a variational Bayesian framework that integrates anatomical graph priors with structure-aware image decomposition to enhance cross-domain segmentation. GraphSeg factorizes retinal images into structure-preserved and structure-degraded components, enabling domain-invariant representation. A deformable graph prior, derived from a statistical retinal atlas, is incorporated via a differentiable alignment and guided by an unsupervised energy function. Experiments on three public benchmarks (CHASE, DRIVE, HRF) show that GraphSeg consistently outperforms existing methods under domain shifts. These results highlight the importance of jointly modeling anatomical topology and image structure for robust generalizable vessel segmentation.

We propose and study Hierarchical Ego Graph Neural Networks (HE-GNNs), an expressive extension of graph neural networks (GNNs) with hierarchical node individualization, inspired by the Individualization-Refinement paradigm for isomorphism testing. HE-GNNs generalize subgraph-GNNs and form a hierarchy of increasingly expressive models that, in the limit, distinguish graphs up to isomorphism. We show that, over graphs of bounded degree, the separating power of HE-GNN node classifiers equals that of graded hybrid logic. This characterization enables us to relate the separating power of HE-GNNs to that of higher-order GNNs, GNNs enriched with local homomorphism count features, and color refinement algorithms based on Individualization-Refinement. Our experimental results confirm the practical feasibility of HE-GNNs and show benefits in comparison with traditional GNN architectures, both with and without local homomorphism count features.

Brain atlases are essential for reducing the dimensionality of neuroimaging data and enabling interpretable analysis. However, most existing atlases are predefined, group-level templates with limited flexibility and resolution. We present Deep Cluster Atlas (DCA), a graph-guided deep embedding clustering framework for generating individualized, voxel-wise brain parcellations. DCA combines a pretrained autoencoder with spatially regularized deep clustering to produce functionally coherent and spatially contiguous regions. Our method supports flexible control over resolution and anatomical scope, and generalizes to arbitrary brain structures. We further introduce a standardized benchmarking platform for atlas evaluation, using multiple large-scale fMRI datasets. Across multiple datasets and scales, DCA outperforms state-of-the-art atlases, improving functional homogeneity by 98.8% and silhouette coefficient by 29%, and achieves superior performance in downstream tasks such as autism diagnosis and cognitive decoding. We also observe that a fine-tuned pretrained model achieves superior results on the corresponding task. Codes and models are available at https://github.com/ncclab-sustech/DCA.

Many machine learning applications require outputs that satisfy complex, dynamic constraints. This task is particularly challenging in Graph Neural Network models due to the variable output sizes of graph-structured data. In this paper, we introduce ProjNet, a Graph Neural Network framework which satisfies input-dependant constraints. ProjNet combines a sparse vector clipping method with the Component-Averaged Dykstra (CAD) algorithm, an iterative scheme for solving the best-approximation problem. We establish a convergence result for CAD and develop a GPU-accelerated implementation capable of handling large-scale inputs efficiently. To enable end-to-end training, we introduce a surrogate gradient for CAD that is both computationally efficient and better suited for optimization than the exact gradient. We validate ProjNet on four classes of constrained optimisation problems: linear programming, two classes of non-convex quadratic programs, and radio transmit power optimization, demonstrating its effectiveness across diverse problem settings.

Modern precipitation forecasting systems, including reanalysis datasets, numerical models, and AI-based approaches, typically produce coarse-resolution gridded outputs. The process of converting these outputs to station-level predictions often introduces substantial spatial biases relative to station-level observations, especially in complex terrains or under extreme conditions. These biases stem from two core challenges: (i) $\textbf{station-level heterogeneity}$, with site-specific temporal and spatial dynamics; and (ii) $\textbf{oversmoothing}$, which blurs fine-scale variability in graph-based models. To address these issues, we propose $\textbf{DiffLiG}$ ($\underline{Diff}$usion-enhanced $\underline{Li}$quid $\underline{G}$raph with Attention Propagation), a graph neural network designed for precise spatial correction from gridded forecasts to station observations. DiffLiG integrates a GeoLiquidNet that adapts temporal encoding via site-aware OU dynamics, a graph neural network with a dynamic edge modulator that learns spatially adaptive connectivity, and a Probabilistic Diffusion Selector that generates and refines ensemble forecasts to mitigate oversmoothing. Experiments across multiple datasets show that DiffLiG consistently outperforms other methods, delivering more accurate and robust corrections across diverse geographic and climatic settings. Moreover, it achieves notable gains on other key meteorological variables, underscoring its generalizability and practical utility.

This work establishes a novel link between the problem of PAC-learning high-dimensional graphical models and the task of (efficient) counting and sampling of graph structures, using an online learning framework. The problem of efficiently counting and sampling graphical structures, such as spanning trees and acyclic orientations, has been a vibrant area of research in algorithms. We show that this rich algorithmic foundation can be leveraged to develop new algorithms for learning high-dimensional graphical models. We present the first efficient algorithm for (both realizable and agnostic) learning of Bayes nets with a chordal skeleton. In particular, we present an algorithm that, given integers $k,d > 0$, error parameter $\varepsilon > 0$, an undirected chordal graph $G$ on $n$ vertices, and sample access to a distribution $P^\ast$ on $[k]^n$; (1) returns a Bayes net $\widehat{P}$ with skeleton $G$ and indegree $d$, whose KL-divergence from $P^\ast$ is at most $\varepsilon$ more than the optimal KL-divergence between $P^\ast$ and any Bayes net with skeleton $G$ and indegree $d$, (2) uses $\widetilde{O}(n^3k^{d+1}/\varepsilon^2)$ samples from $P^\ast$ and runs in time $\mathrm{poly}(n,k,\varepsilon^{-1})$ for constant $d$. Prior results in this spirit were for only for trees ($d=1$, tree skeleton) via Chow-Liu, and in the realizable setting for polytrees (arbitrary $d$ but tree skeleton). Thus, our result significantly extends the state-of-the-art in learning Bayes net distributions. We also establish new results for learning tree and polytree distributions.

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/.

Consistent pose‐driven character animation has achieved remarkable progress in single‐character scenarios. However, extending these advances to multi‐character settings is non‐trivial, especially when position swap is involved. Beyond mere scaling, the core challenge lies in enforcing correct Identity Correspondence (IC) between characters in reference and generated frames. To address this, we introduce EverybodyDance, a systematic solution targeting IC correctness in multi-character animation. EverybodyDance is built around the **Identity Matching Graph (IMG)**, which models characters in the generated and reference frames as two node sets in a weighted complete bipartite graph. Edge weights, computed via our proposed Mask–Query Attention (MQA), quantify the affinity between each pair of characters. Our key insight is to formalize IC correctness as a graph structural metric and to optimize it during training. We also propose a series of targeted strategies tailored for multi-character animation, including identity-embedded guidance, a multi-scale matching strategy, and pre-classified sampling, which work synergistically. Finally, to evaluate IC performance, we curate the **Identity Correspondence Evaluation** benchmark, dedicated to multi‐character IC correctness. Extensive experiments demonstrate that EverybodyDance substantially outperforms state‐of‐the‐art baselines in both IC and visual fidelity.

Graph condensation (GC) has gained significant attention for its ability to synthesize smaller yet informative graphs. However, existing studies often overlook the robustness of GC in scenarios where the original graph is corrupted. In such cases, we observe that the performance of GC deteriorates significantly, while existing robust graph learning technologies offer only limited effectiveness. Through both empirical investigation and theoretical analysis, we reveal that GC is inherently an intrinsic-dimension-reducing process, synthesizing a condensed graph with lower classification complexity. Although this property is critical for effective GC performance, it remains highly vulnerable to adversarial perturbations. To tackle this vulnerability and improve GC robustness, we adopt the geometry perspective of graph data manifold and propose a novel **M**anifold-constrained **R**obust **G**raph **C**ondensation framework named **MRGC**. Specifically, we introduce three graph data manifold learning modules that guide the condensed graph to lie within a smooth, low-dimensional manifold with minimal class ambiguity, thereby preserving the classification complexity reduction capability of GC and ensuring robust performance under universal adversarial attacks. Extensive experiments demonstrate the robustness of MRGC across diverse attack scenarios.

In recent years, the expressive power of various neural architectures---including graph neural networks (GNNs), transformers, and recurrent neural networks---has been characterised using tools from logic and formal language theory. As the capabilities of basic architectures are becoming well understood, increasing attention is turning to models that combine multiple architectural paradigms. Among them particularly important, and challenging to analyse, are temporal extensions of GNNs, which integrate both spatial (graph-structure) and temporal (evolution over time) dimensions. In this paper, we initiate the study of logical characterisation of temporal GNNs by connecting them to two-dimensional product logics. We show that the expressive power of temporal GNNs depends on how graph and temporal components are combined. In particular, temporal GNNs that apply static GNNs recursively over time can capture all properties definable in the product logic of (past) propositional temporal logic PTL and the modal logic K. In contrast, architectures such as graph-and-time TGNNs and global TGNNs can only express restricted fragments of this logic, where the interaction between temporal and spatial operators is syntactically constrained. These provide us with the first results on the logical expressiveness of temporal GNNs.

Polymers are large macromolecules composed of repeating structural units known as monomers and are widely applied in fields such as energy storage, construction, medicine, and aerospace. However, existing graph neural network methods, though effective for small molecules, only model the single unit of polymers and fail to produce consistent vector representations for the true polymer structure with varying numbers of units. To address this challenge, we introduce Graph Repetition Invariance (GRIN), a novel method to learn polymer representations that are invariant to the number of repeating units in their graph representations. GRIN integrates a graph-based maximum spanning tree alignment with repeat-unit augmentation to ensure structural consistency. We provide theoretical guarantees for repetition‐invariance from both model and data perspectives, demonstrating that three repeating units are the minimal augmentation required for optimal invariant representation learning. GRIN outperforms state-of-the-art baselines on both homopolymer and copolymer benchmarks, learning stable, repetition-invariant representations that generalize effectively to polymer chains of unseen sizes.

Graph neural networks (GNNs) have been predominantly driven by message-passing, where node representations are iteratively updated via local neighborhood aggregation. Despite their success, message-passing suffers from fundamental limitations---including constrained expressiveness, over-smoothing, over-squashing, and limited capacity to model long-range dependencies. These issues hinder scalability: increasing data size or model size often fails to yield improved performance. To this end, we explore pathways beyond message-passing and introduce Generative Graph Pattern Machine (G$^2$PM), a generative Transformer pre-training framework for graphs. G$^2$PM represents graph instances (nodes, edges, or entire graphs) as sequences of substructures, and employs generative pre-training over the sequences to learn generalizable and transferable representations. Empirically, G$^2$PM demonstrates strong scalability: on the ogbn-arxiv benchmark, it continues to improve with model sizes up to 60M parameters, outperforming prior generative approaches that plateau at significantly smaller scales (e.g., 3M). In addition, we systematically analyze the model design space, highlighting key architectural choices that contribute to its scalability and generalization. Across diverse tasks---including node/link/graph classification, transfer learning, and cross-graph pretraining---G$^2$PM consistently outperforms strong baselines, establishing a compelling foundation for scalable graph learning. The code and dataset are available at https://github.com/Zehong-Wang/G2PM.

Graph Neural Networks (GNNs) achieve strong performance in node classification tasks but exhibit substantial performance degradation under label noise. Despite recent advances in noise-robust learning, a principled approach that exploits the node-neighbor interdependencies inherent in graph data for label noise detection remains underexplored. To address this gap, we propose GD$^2$, a noise-aware \underline{G}raph learning framework that detects label noise by leveraging \underline{D}ual-view prediction \underline{D}iscrepancies. The framework contrasts the \textit{ego-view}, constructed from node-specific features, with the \textit{structure-view}, derived through the aggregation of neighboring representations. The resulting discrepancy captures disruptions in semantic coherence between individual node representations and the structural context, enabling effective identification of mislabeled nodes. Building upon this insight, we further introduce a view-specific training strategy that enhances noise detection by amplifying prediction divergence through differentiated view-specific supervision. Extensive experiments on multiple datasets and noise settings demonstrate that \name~achieves superior performance over state-of-the-art baselines.

Generating realistic graphs faces challenges in estimating accurate distribution of graphs in an embedding space while preserving structural characteristics. However, existing graph generation methods primarily focus on approximating the joint distribution of nodes and edges, often overlooking topological properties such as connected components and loops, hindering accurate representation of global structures. To address this issue, we propose a Topology-Aware diffusion-based Graph Generation (TAGG), which aims to sample synthetic graphs that closely resemble the structural characteristics of the original graph based on persistent homology. Specifically, we suggest two core components: 1) Persistence Diagram Matching (PDM) loss which ensures high topological fidelity of generated graphs, and 2) topology-aware attention module (TAM) which induces the denoising network to capture the homological characteristics of the original graphs. Extensive experiments on conventional graph benchmarks demonstrate the effectiveness of our approach demonstrating high generation performance across various metrics, while achieving closer alignment with the distribution of topological features observed in the original graphs. Furthermore, application to real brain network data showcases its potential for complex and real graph applications.

Heterophilous graphs, where dissimilar nodes tend to connect, pose a challenge for graph neural networks (GNNs). Increasing the GNN depth can expand the scope (i.e., receptive field), potentially finding homophily from the higher-order neighborhoods. However, GNNs suffer from performance degradation as depth increases. Despite having better expressivity, state-of-the-art deeper GNNs achieve only marginal improvements compared to their shallow variants. Through theoretical and empirical analysis, we systematically demonstrate a shift in GNN generalization preferences across nodes with different homophily levels as depth increases. This creates a disparity in generalization patterns between GNN models with varying depth. Based on these findings, we propose to improve deeper GNN generalization while maintaining high expressivity by Mixture of scope experts at test (Moscat). Experimental results show that Moscat works flexibly with various GNN architectures across a wide range of datasets while significantly improving accuracy.

Accurately simulating physics is crucial across scientific domains, with applications spanning from robotics to materials science. While traditional mesh-based simulations are precise, they are often computationally expensive and require knowledge of physical parameters, such as material properties. In contrast, data-driven approaches like Graph Network Simulators (GNSs) offer faster inference but suffer from two key limitations: Firstly, they must be retrained from scratch for even minor variations in physical parameters, and secondly they require labor-intensive data collection for each new parameter setting. This is inefficient, as simulations with varying parameters often share a common underlying latent structure. In this work, we address these challenges by learning this shared structure through meta-learning, enabling fast adaptation to new physical parameters without retraining. To this end, we propose a novel architecture that generates a latent representation by encoding graph trajectories using conditional neural processes (CNPs). To mitigate error accumulation over time, we combine CNPs with a novel neural operator architecture. We validate our approach, Meta Neural Graph Operator (MaNGO), on several dynamics prediction tasks with varying material properties, demonstrating superior performance over existing GNS methods. Notably, MaNGO achieves accuracy on unseen material properties close to that of an oracle model.

Hypergraphs offer a natural paradigm for modeling complex systems with multi-way interactions. Hypergraph neural networks (HGNNs) have demonstrated remarkable success in learning from such higher-order relational data. While such higher-order modeling enhances relational reasoning, the effectiveness of hypergraph learning remains bottlenecked by two persistent challenges: the scarcity of labeled data inherent to complex systems, and the vulnerability to structural noise in real-world interaction patterns. Traditional data augmentation methods, though successful in Euclidean and graph-structured domains, struggle to preserve the intricate balance between node features and hyperedge semantics, often disrupting the very group-wise interactions that define hypergraph value. To bridge this gap, we present HyperMixup, a hypergraph-aware augmentation framework that preserves higher-order interaction patterns through structure-guided feature mixing. Specifically, HyperMixup contains three critical components: 1) Structure-aware node pairing guided by joint feature-hyperedge similarity metrics, 2) Context-enhanced hierarchical mixing that preserves hyperedge semantics through dual-level feature fusion, and 3) Adaptive topology reconstruction mechanisms that maintain hypergraph consistency while enabling controlled diversity expansion. Theoretically, we establish that our method induces hypergraph-specific regularization effects through gradient alignment with hyperedge covariance structures, while providing robustness guarantees against combined node-hyperedge perturbations. Comprehensive experiments across diverse hypergraph learning tasks demonstrate consistent performance improvements over state-of-the-art baselines, with particular effectiveness in low-label regimes. The proposed framework advances hypergraph representation learning by unifying data augmentation with higher-order topological constraints, offering both practical utility and theoretical insights for relational machine learning.

We consider the two-sample testing problem for networks, where the goal is to determine whether two sets of networks originated from the same stochastic model. Assuming no vertex correspondence and allowing for different numbers of nodes, we address a fundamental network testing problem that goes beyond simple adjacency matrix comparisons. We adopt the stochastic block model (SBM) for network distributions, due to their interpretability and the potential to approximate more general models. The lack of meaningful node labels and vertex correspondence translate to a graph matching challenge when developing a test for SBMs. We introduce an efficient algorithm to match estimated network parameters, allowing us to properly combine and contrast information within and across samples, leading to a powerful test. We show that the matching algorithm, and the overall test are consistent, under mild conditions on the sparsity of the networks and the sample sizes, and derive a chi-squared asymptotic null distribution for the test. Through a mixture of theoretical insights and empirical validations, including experiments with both synthetic and real-world data, this study advances robust statistical inference for complex network data.

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.