NeurIPS 2025 论文列表

Many real-world graphs exhibit diverse and complex topological structures that are not well captured by geometric manifolds with uniform global curvature, such as hyperbolic or spherical spaces. Recently, there has been growing interest in embedding graphs into pseudo-Riemannian manifolds, which generalize both hyperbolic and spherical geometries. However, existing approaches face three significant limitations, including the ineffective pseudo-Riemannain framework, the shallow architectures, and the absence of clear guideline for selecting suitable pseudo-Riemannian manifolds. To address these issues, we introduce a novel diffeomorphic framework for graph embedding that aligns with the nature of pseudo-Riemannian manifolds. Subsequently, we propose the pseudo-Riemannian Graph Transformer for learning representations of complex graph structures. Our diffeomorphic framework in pseudo-Riemannian geometry enables the principled definitions of core transformer components, including linear attention, residual connection, and layer normalization. Finally, we develop a lightweight space searching algorithm to automatically identify the most suitable pseudo-Riemannian manifold for an input graph. Extensive experiments on diverse real-world graphs demonstrate that our model consistently outperforms other baselines in both node classification and link prediction tasks.

Multi-modal Knowledge Graph Completion (MMKGC) aims to predict missing entities, relations, or attributes in knowledge graphs by collaboratively modeling the triple structure and multimodal information (e.g., text, images, videos) associated with entities. This approach facilitates the automatic discovery of previously unobserved factual knowledge. However, existing MMKGC methods encounter several critical challenges: (i) the imbalance of inter-entity information across different modalities; (ii) the heterogeneity of intra-entity multimodal information; and (iii) for a given entity, the informational contributions of different modalities are inconsistent across contexts. In this paper, we propose a novel **L**arge model-driven **B**alanced **M**ultimodal **K**nowledge **G**raph **C**ompletion framework, termed LBMKGC. Subsequently, to bridge the semantic gap between heterogeneous modalities, LBMKGC aligns the multimodal embeddings of entities semantically by using the CLIP (Contrastive Language-Image Pre-Training) model. Furthermore, LBMKGC adaptively fuses multimodal embeddings with relational guidance by distinguishing between the perceptual and conceptual attributes of triples. Finally, extensive experiments conducted against 21 state-of-the-art baselines demonstrate that LBMKGC achieves superior performance across diverse datasets and scenarios while maintaining efficiency and generalizability. Our code and data are publicly available at: https://github.com/guoynow/LBMKGC.

Graph condensation (GC) is an emerging technique designed to learn a significantly smaller graph that retains the essential information of the original graph. This condensed graph has shown promise in accelerating graph neural networks while preserving performance comparable to those achieved with the original, larger graphs. Additionally, this technique facilitates downstream applications like neural architecture search and deepens our understanding of redundancies in large graphs. Despite the rapid development of GC methods, particularly for node classification, a unified evaluation framework is still lacking to systematically compare different GC methods or clarify key design choices for improving their effectiveness. To bridge these gaps, we introduce GC4NC, a comprehensive framework for evaluating diverse GC methods on node classification across multiple dimensions including performance, efficiency, privacy preservation, denoising ability, NAS effectiveness, and transferability. Our systematic evaluation offers novel insights into how condensed graphs behave and the critical design choices that drive their success. These findings pave the way for future advancements in GC methods, enhancing both performance and expanding their real-world applications. The code is available at https://github.com/Emory-Melody/GraphSlim/tree/main/benchmark.

This paper establishes the theoretical limits of graph clustering under the Popularity-Adjusted Block Model (PABM), addressing limitations of existing models. In contrast to the Stochastic Block Model (SBM), which assumes uniform vertex degrees, and to the Degree-Corrected Block Model (DCBM), which applies uniform degree corrections across clusters, PABM introduces separate popularity parameters for intra- and inter-cluster connections. Our main contribution is the characterization of the optimal error rate for clustering under PABM, which provides novel insights on clustering hardness: we demonstrate that unlike SBM and DCBM, cluster recovery remains possible in PABM even when traditional edge-density signals vanish, provided intra- and inter-cluster popularity coefficients differ. This highlights a dimension of degree heterogeneity captured by PABM but overlooked by DCBM: local differences in connectivity patterns can enhance cluster separability independently of global edge densities. Finally, because PABM exhibits a richer structure, its expected adjacency matrix has rank between $k$ and $k^2$, where $k$ is the number of clusters. As a result, spectral embeddings based on the top $k$ eigenvectors may fail to capture important structural information. Our numerical experiments on both synthetic and real datasets confirm that spectral clustering algorithms incorporating $k^2$ eigenvectors outperform traditional spectral approaches.

We investigate optimal transport (OT) for measures on graph metric spaces with different total masses. To mitigate the limitations of traditional $L^p$ geometry, Orlicz-Wasserstein (OW) and generalized Sobolev transport (GST) employ \emph{Orlicz geometric structure}, leveraging convex functions to capture nuanced geometric relationships and remarkably contribute to advance certain machine learning approaches. However, both OW and GST are restricted to measures with equal total mass, limiting their applicability to real-world scenarios where mass variation is common, and input measures may have noisy supports, or outliers. To address unbalanced measures, OW can either incorporate mass constraints or marginal discrepancy penalization, but this leads to a more complex two-level optimization problem. Additionally, GST provides a scalable yet rigid framework, which poses significant challenges to extend GST to accommodate nonnegative measures. To tackle these challenges, in this work we revisit the entropy partial transport (EPT) problem. By exploiting Caffarelli \& McCann's insights, we develop a novel variant of EPT endowed with Orlicz geometric structure, called \emph{Orlicz-EPT}. We establish theoretical background to solve Orlicz-EPT using a binary search algorithmic approach. Especially, by leveraging the dual EPT and the underlying graph structure, we formulate a novel regularization approach that leads to the proposed \emph{Orlicz-Sobolev transport} (OST). Notably, we demonstrate that OST can be efficiently computed by simply solving a univariate optimization problem, in stark contrast to the intensive computation needed for Orlicz-EPT. Building on this, we derive geometric structures for OST and draw its connections to other transport distances. We empirically illustrate that OST is several-order faster than Orlicz-EPT. Furthermore, we show preliminary evidence on the advantages of OST for measures on a graph in document classification and topological data analysis.

Topological descriptors have been increasingly utilized for capturing multiscale structural information in relational data. In this work, we consider various filtrations on the (box) product of graphs and the effect on their outputs on the topological descriptors - the Euler characteristic (EC) and persistent homology (PH). In particular, we establish a complete characterization of the expressive power of EC on general color-based filtrations. We also show that the PH descriptors of (virtual) graph products contain strictly more information than the computation on individual graphs, whereas EC does not. Additionally, we provide algorithms to compute the PH diagrams of the product of vertex- and edge-level filtrations on the graph product. We also substantiate our theoretical analysis with empirical investigations on runtime analysis, expressivity, and graph classification performance. Overall, this work paves way for powerful graph persistent descriptors via product filtrations. Code is available at https://github.com/Aalto-QuML/tda_graph_product.

Although graph-based learning has attracted a lot of attention, graph representation learning is still a challenging task whose resolution may impact key application fields such as chemistry or biology. To this end, we introduce GRALE, a novel graph autoencoder that encodes and decodes graphs of varying sizes into a shared embedding space. GRALE is trained using an Optimal Transport-inspired loss that compares the source and reconstructed graphs and leverages a differentiable matching module, which is trained jointly with the encoder and decoder. The proposed attention-based architecture relies on Evoformer, the core component of AlphaFold, which we extend to support both graph encoding and decoding. We show, in numerical experiments on simulated and molecular data, that GRALE enables a highly general form of pre-training, applicable to a wide range of downstream tasks, from classification and regression to more complex tasks such as graph interpolation, editing, matching, and prediction.

Training Graph Neural Networks (GNNs) often relies on repeated, irregular, and expensive message-passing operations over all nodes (e.g., $N$), leading to high computational overhead. To alleviate this inefficiency, we revisit the GNNs training from a spectral perspective. In many real-world graphs, node features and embeddings exhibit sparse representation in the Graph Fourier domain. This inherent spectral sparsity aligns well with the principles of Compressed Sensing, which posits that signals sparse in one transform domain can be accurately reconstructed from a significantly reduced number of measurements. This observation motivates the design of a more efficient GNNs that operates predominantly in compressed spectral subspace. Thus, we propose You Only Spectralize Once (YOSO), a GNN training scheme that performs single Graph Fourier Transformation to project features onto a learnable orthonormal Fourier basis, retaining only $M$ spectral coefficients ($M \ll N$). The entire GNN computation is then carried out in reduced spectral domain. Final full-graph embeddings are recovered only at output layer by solving a bounded $\ell_{2,1}$-regularized optimization problem. Theoretically, drawing upon Compressed Sensing theory, we prove stable recovery throughout training by showing that the projection onto our learnable Fourier basis can satisfy the Restricted Isometry Property when $M=\mathcal{O}(k \log N)$ for $k$-row-sparse spectra, acting as the measurement process. Empirically, YOSO achieves an average 74\% reduction in training time across five benchmark datasets compared to state-of-the-art methods, while maintaining competitive accuracy.

Equivariant Graph Neural Networks (GNNs) have demonstrated significant success across various applications. To achieve completeness---that is, the universal approximation property over the space of equivariant functions---the network must effectively capture the intricate multi-body interactions among different nodes. Prior methods attain this via deeper architectures, augmented body orders, or increased degrees of steerable features, often at high computational cost and without polynomial-time solutions. In this work, we present a theoretically grounded framework for constructing complete equivariant GNNs that is both efficient and practical. We prove that a complete equivariant GNN can be achieved through two key components: 1) a complete scalar function, referred to as the canonical form of the geometric graph; and 2) a full-rank steerable basis set. Leveraging this finding, we propose an efficient algorithm for constructing complete equivariant GNNs based on two common models: EGNN and TFN. Empirical results demonstrate that our model demonstrates superior completeness and excellent performance with only a few layers, thereby significantly reducing computational overhead while maintaining strong practical efficacy.

Fraudulent activities have caused substantial negative social impacts and are exhibiting emerging characteristics such as intelligence and industrialization, posing challenges of high-order interactions, intricate dependencies, and the sparse yet concealed nature of fraudulent entities. Existing graph fraud detectors are limited by their narrow "receptive fields", as they focus only on the relations between an entity and its neighbors while neglecting longer-range structural associations hidden between entities. To address this issue, we propose a novel fraud detector based on Graph Path Aggregation (GPA). It operates through variable-length path sampling, semantic-associated path encoding, path interaction and aggregation, and aggregation-enhanced fraud detection. To further facilitate interpretable association analysis, we synthesize G-Internet, the first benchmark dataset in the field of internet fraud detection. Extensive experiments across datasets in multiple fraud scenarios demonstrate that the proposed GPA outperforms mainstream fraud detectors by up to +15% in Average Precision (AP). Additionally, GPA exhibits enhanced robustness to noisy labels and provides excellent interpretability by uncovering implicit fraudulent patterns across broader contexts. Code is available at https://github.com/horrible-dong/GPA.

Robust Federated Graph Learning (FGL) provides an effective decentralized framework for training Graph Neural Networks (GNNs) in noisy-label environments. However, the subtlety of noise during training presents formidable obstacles for developing robust FGL systems. Previous robust FL approaches neither adequately constrain edge-mediated error propagation nor account for intra-class topological differences. At the client level, we innovatively demonstrate that hyperspherical embedding can effectively capture graph structures in a fine-grained manner. Correspondingly, our method effectively addresses the aforementioned issues through fine-grained hypersphere alignment. Moreover, we uncover undetected noise arising from localized perspective constraints and propose the geometric-aware hyperspherical purification module at the server level. Combining both level strategies, we present our robust FGL framework,**HYPERION**, which operates all components within a unified hyperspherical space. **HYPERION** demonstrates remarkable robustness across multiple datasets, for instance, achieving a 29.7\% $\uparrow$ F1-macro score with 50\%-pair noise on Cora. The code is available for anonymous access at \url{https://anonymous.4open.science/r/Hyperion-NeurIPS/}.

Large Language Models (LLMs) face significant limitations when applied to large-scale graphs, struggling with context constraints and inflexible reasoning. We introduce GraphChain, a novel framework enabling LLMs to analyze large graphs by orchestrating dynamic sequences of specialized tools, mimicking human exploratory processes. GraphChain incorporates two core technical contributions: (1) Progressive Graph Distillation, a reinforcement learning approach that learns to generate tool sequences balancing task relevance and intermediate state compression, thereby overcoming LLM context limitations. (2) Structure-aware Test-Time Adaptation (STTA), a mechanism using a lightweight, self-supervised adapter conditioned on graph spectral properties to efficiently adapt a frozen LLM policy to diverse graph structures via soft prompts without retraining. Experiments show GraphChain significantly outperforms prior methods, enabling scalable and adaptive LLM-driven graph analysis.

Masked graph modeling (MGM) is a promising approach for molecular representation learning (MRL). However, extending the success of re-mask decoding from 2D to 3D MGM is non-trivial, primarily due to two conflicting challenges: avoiding 2D structure leakage to the decoder, while still providing sufficient 2D context for reconstructing re-masked atoms. To address these challenges, we propose 3D-GSRD: a 3D Molecular Graph Auto-Encoder with Selective Re-mask Decoding. The core innovation of 3D-GSRD lies in its Selective Re-mask Decoding (SRD), which re-masks only 3D-relevant information from encoder representations while preserving the 2D graph structures. This SRD is synergistically integrated with a 3D Relational-Transformer (3D-ReTrans) encoder alongside a structure-independent decoder. We analyze that SRD, combined with the structure-independent decoder, enhances the encoder's role in MRL. Extensive experiments show that 3D-GSRD achieves strong downstream performance, setting a new state-of-the-art on 7 out of 8 targets in the widely used MD17 molecular property prediction benchmark. The code is released at https://github.com/WuChang0124/3D-GSRD.

Event cameras offer unique advantages in scenarios involving high speed, low light, and high dynamic range, yet their asynchronous and sparse nature poses significant challenges to efficient spatiotemporal representation learning. Specifically, despite notable progress in the field, effectively modeling the full spatiotemporal context, selectively attending to salient dynamic regions, and robustly adapting to the variable density and dynamic nature of event data remain key challenges. Motivated by these challenges, this paper proposes EventMG, a lightweight, efficient, multilevel Mamba-Graph architecture designed for learning high-quality spatiotemporal event representations. EventMG employs a multilevel approach, jointly modeling information at the micro (single event) and macro (event cluster) levels to comprehensively capture the multi-scale characteristics of event data. At the micro-level, it focuses on spatiotemporal details, employing State Space Model (SSM) based Mamba, to precisely capture long-range dependencies among numerous event nodes. Concurrently, at the macro-level, Component Graphs are introduced to efficiently encode the local semantics and global topology of dense event regions. Furthermore, to better accommodate the dynamic and sparse characteristics of data, we propose the Spatiotemporal-aware Event Scanning Technology (SEST), integrating the Adaptive Perturbation Network (APN) and Multidirectional Scanning Module (MSM), which substantially enhances the model's ability to perceive and focus on key spatiotemporal patterns. By employing this novel collaborative paradigm, EventMG demonstrates the ability to effectively capture multi-level spatiotemporal characteristics of event data while maintaining a low parameter count and linear computational complexity, suggesting a promising direction for event representation learning.

Graph Transformer (GT) has recently emerged as a promising neural network architecture for learning graph-structured data. However, its global attention mechanism with quadratic complexity concerning the graph scale prevents wider application to large graphs. Effectively representing graph information while ensuring learning efficiency remains challenging, as our analysis reveals that current GT designs targeting scalability still suffer from the computational bottleneck related to graph-scale operations. In this work, we tackle the GT scalability issue by proposing HubGT, a scalable Graph Transformer boosted by fully decoupled graph processing and simplified learning. HubGT represents the graph by a novel hierarchical scheme exploiting hub labels, which is shown to be more informative than plain adjacency by offering global connections while promoting locality, and is particularly suitable for handling complex graph patterns such as heterophily. We also design algorithms for efficiently constructing and querying the hub label hierarchy tailored for the GT attention training in scalable deployments. Notably, the precomputation and training processes of HubGT achieve complexities linear to the number of graph edges and nodes, respectively, while the training stage completely removes graph-related computations, leading to favorable mini-batch capability and GPU utilization. Extensive experiments demonstrate that HubGT is efficient in terms of computational enhancement and mini-batch capability over existing GT designs on large-scale benchmarks, while achieving top-tier effectiveness on both homophilous and heterophilous graphs.

Understanding how individual edges influence the behavior of graph neural networks (GNNs) is essential for improving their interpretability and robustness. Graph influence functions have emerged as promising tools to efficiently estimate the effects of edge deletions without retraining. However, existing influence prediction methods rely on strict convexity assumptions, exclusively consider the influence of edge deletions while disregarding edge insertions, and fail to capture changes in message propagation caused by these modifications. In this work, we propose a proximal Bregman response function specifically tailored for GNNs, relaxing the convexity requirement and enabling accurate influence prediction for standard neural network architectures. Furthermore, our method explicitly accounts for message propagation effects and extends influence prediction to both edge deletions and insertions in a principled way. Experiments with real-world datasets demonstrate accurate influence predictions for different characteristics of GNNs. We further demonstrate that the influence function is versatile in applications such as graph rewiring and adversarial attacks.

Graph Neural Networks (GNNs) have achieved remarkable success in a wide range of applications. However, when trained on limited or low-diversity datasets, GNNs are prone to overfitting and memorization, which impacts their generalization. To address this, graph data augmentation (GDA) has become a crucial task to enhance the performance and generalization of GNNs. Traditional GDA methods employ simple transformations that result in limited performance gains. Although recent diffusion-based augmentation methods offer improved results, they are sparse, task-specific, and constrained by class labels. In this work, we propose a more general and effective diffusion-based GDA framework that is task-agnostic and label-free. For better training stability and reduced computational cost, we employ a graph variational auto-encoder (GVAE) to learn a compact latent graph representation. A diffusion model is used in the learned latent space to generate both consistent and diverse augmentations. For a fixed augmentation budget, our algorithm selects a subset of samples that would benefit the most from the augmentation. To further improve performance, we also perform test-time augmentation, leveraged by the label-free nature of our method. Thanks to the efficient utilization of GVAE and latent diffusion, our algorithm significantly enhances machine learning safety measures, including calibration, robustness to corruptions, and prediction consistency. Moreover, our method has shown improved robustness against four types of adversarial attacks and achieves better generalization performance. To demonstrate the effectiveness of the proposed method, we compare it with 30 existing methods on 12 benchmark datasets across node classification, link prediction, and graph classification in various learning settings, including semi-supervised, supervised, and long-tailed data distributions. The code will soon be made publicly available.

Dynamic graphs exhibit complex temporal dynamics due to the interplay between evolving node features and changing network structures. Recently, Graph Neural Controlled Differential Equations (Graph Neural CDEs) successfully adapted Neural CDEs from paths on Euclidean domains to paths on graph domains. Building on this foundation, we introduce \textit{Permutation Equivariant Graph Neural CDEs}, which project Graph Neural CDEs onto permutation equivariant function spaces. This significantly reduces the model's parameter count without compromising representational power, resulting in more efficient training and improved generalisation. We empirically demonstrate the advantages of our approach through experiments on simulated dynamical systems and real-world tasks, showing improved performance in both interpolation and extrapolation scenarios.

Graph Neural Networks (GNNs) have revolutionized the field of graph learning by learning expressive graph representations from massive graph data. As a common pattern to train powerful GNNs, the "pre-training, adaptation" scheme first pre-trains GNNs over unlabeled graph data and subsequently adapts them to specific downstream tasks. In the adaptation phase, graph prompting is an effective strategy that modifies input graph data with learnable prompts while keeping pre-trained GNN models frozen. Typically, existing graph prompting studies mainly focus on *feature-oriented* methods that apply graph prompts to node features or hidden representations. However, these studies often achieve suboptimal performance, as they consistently overlook the potential of *topology-oriented* prompting, which adapts pre-trained GNNs by modifying the graph topology. In this study, we conduct a pioneering investigation of graph prompting in terms of graph topology. We propose the first **Graph** **T**opology-**O**riented **P**rompting (GraphTOP) framework to effectively adapt pre-trained GNN models for downstream tasks. More specifically, we reformulate topology-oriented prompting as an edge rewiring problem within multi-hop local subgraphs and relax it into the continuous probability space through reparameterization while ensuring tight relaxation and preserving graph sparsity. Extensive experiments on five graph datasets under four pre-training strategies demonstrate that our proposed GraphTOP outshines six baselines on multiple node classification datasets. Our code is available at https://github.com/xbfu/GraphTOP.