arXiv:2604.10553cs.LG2026-04被引 1

为图神经网络提出融合图结构的泛化分析框架,提升理论解释力。

Topology-Aware PAC-Bayesian Generalization Analysis for Graph Neural Networks

  • 通过敏感性矩阵建模权重扰动对输出影响,结合空间与谱结构设计
  • 导出嵌入图结构的泛化误差界,比现有最先进结果更紧致
  • 适用于关注图神经网络泛化性能的研究者,尤其适合理论分析

图神经网络在社交网络、生物系统、推荐系统和无线通信等领域表现出色,但其泛化行为的严格理论理解仍有限,尤其是在涉及模型参数与图结构复杂交互的图分类任务中。现有的PAC-Bayesian范数型泛化界虽具灵活性和数据依赖性,却未能充分挖掘图结构信息。本文针对图卷积网络(GCNs)提出一种拓扑感知的PAC-Bayesian范数型泛化分析框架,将泛化界推导重构为随机优化问题,并引入敏感性矩阵以衡量分类输出对结构化权重扰动的响应。通过从空间和谱两个角度对敏感性矩阵施加不同结构约束,导出一族显式嵌入图结构的泛化误差界。该框架可恢复已有结果作为特例,且所得界优于当前最先进的GNN PAC-Bayesian界。其核心优势在于将图结构特性明确纳入泛化分析,实现了从空间聚合与谱滤波双重视角统一审视GNN泛化行为。

原文摘要 · Abstract (English)

Graph neural networks have demonstrated excellent applicability to a wide range of domains, including social networks, biological systems, recommendation systems, and wireless communications. Yet a principled theoretical understanding of their generalization behavior remains limited, particularly for graph classification tasks where complex interactions between model parameters and graph structure play a crucial role. Among existing theoretical tools, PAC-Bayesian norm-based generalization bounds provide a flexible and data-dependent framework; however, current results for GNNs often restrict the exploitation of graph structures. In this work, we propose a topology-aware PAC-Bayesian norm-based generalization framework for graph convolutional networks (GCNs) that extends a previously developed framework to graph-structured models. Our approach reformulates the derivation of generalization bounds as a stochastic optimization problem and introduces sensitivity matrices that measure the response of classification outputs with respect to structured weight perturbations. By imposing different structures on sensitivity matrices from both spatial and spectral perspectives, we derive a family of generalization error bounds with graph structures explicitly embedded. Such bounds could recover existing results as special cases, while yielding bounds that are tighter than state-of-the-art PAC-Bayesian bounds for GNNs. Notably, the proposed framework explicitly integrates graph structural properties into the generalization analysis, enabling a unified inspection of GNN generalization behavior from both spatial aggregation and spectral filtering viewpoints.

图神经网络泛化分析理论研究

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