arXiv:2411.05464cs.LG2024-11被引 13

提出新度量标准,统一证明图神经网络在带属性图上的通用性与泛化能力。

Generalization, Expressivity, and Universality of Graph Neural Networks on Attributed Graphs

  • 设计层次最优传输度量,刻画带属性图的结构相似性
  • 证明图神经网络在该度量下连续且能区分不同图结构
  • 首次实现通用逼近与泛化分析的理论统一

我们分析了带属性图上图神经网络(GNNs)的通用性与泛化能力。为此,我们提出了定义在所有带属性图空间上的伪度量,用于刻画GNN的细粒度表达能力。GNN在该伪度量下既是Lipschitz连续的,又能分离度量距离较远的带属性图。此外,我们证明了所有带属性图的空间在该度量下是相对紧的。基于这些性质,我们建立了GNN的通用逼近定理,并推导出任意带属性图数据分布下的泛化界。所提出的度量通过计算树间的分层最优传输来衡量带属性图的结构相似性。本工作扩展并统一了此前仅适用于无属性图、或虽具连续性但无分离能力、或虽有分离能力但图空间非相对紧的理论框架,从而首次实现了通用逼近与泛化分析的完整理论支撑。

原文摘要 · Abstract (English)

We analyze the universality and generalization of graph neural networks (GNNs) on attributed graphs, i.e., with node attributes. To this end, we propose pseudometrics over the space of all attributed graphs that describe the fine-grained expressivity of GNNs. Namely, GNNs are both Lipschitz continuous with respect to our pseudometrics and can separate attributed graphs that are distant in the metric. Moreover, we prove that the space of all attributed graphs is relatively compact with respect to our metrics. Based on these properties, we prove a universal approximation theorem for GNNs and generalization bounds for GNNs on any data distribution of attributed graphs. The proposed metrics compute the similarity between the structures of attributed graphs via a hierarchical optimal transport between computation trees. Our work extends and unites previous approaches which either derived theory only for graphs with no attributes, derived compact metrics under which GNNs are continuous but without separation power, or derived metrics under which GNNs are continuous and separate points but the space of graphs is not relatively compact, which prevents universal approximation and generalization analysis.

图神经网络通用性泛化分析最优传输

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