提出结构复杂度理论,揭示图结构如何影响GNN泛化能力
Rethinking Generalization in Graph Neural Networks: A Structural Complexity Perspective

- 从图结构复杂度出发,构建有效边数度量
- 证明边数过多会导致过拟合,且泛化误差与结构复杂度相关
- 设计结构熵正则化方法,提升GNN在真实数据上的泛化性能
图神经网络(GNN)在图结构数据学习中表现优异,但其泛化能力的理解仍面临挑战,主要源于数据固有的复杂结构依赖。现有分析多沿用经典机器学习范式,侧重模型复杂度而忽视图结构的根本作用。本文系统研究图结构对泛化的影响:首先理论上证明,在预测过程中引入更多边会使得输入表示过度适应输出模型,导致过拟合;其次基于有效边数构建结构复杂度度量,并推导出基于Rademacher复杂度的泛化界,表明GNN泛化能力不仅依赖参数规模,也明确受结构复杂度影响。基于此,提出结构熵正则化方法,通过调控有效边数来平衡欠拟合与过拟合,从而显著提升GNN的泛化性能。
原文摘要 · Abstract (English)
Graph neural networks (GNNs) have emerged as a fundamental tool for learning from graph-structured data, achieving strong performance across a wide range of applications. However, understanding their generalization capabilities remains challenging due to the complex structural dependencies inherent in such data. Existing generalization analyses largely follow the classical machine learning paradigm, focusing primarily on model complexity while overlooking the fundamental role of graph structure. Therefore, in this work, we systematically investigate this role by asking: does the graph structure actually influence generalization, and if so, by how much? To answer the first question and validate our intuition, we theoretically prove that incorporating more edges into the prediction process transforms the input representations to be overly accommodating to the output model, thereby inducing overfitting. To address the second question, we formulate a structural complexity measure based on the number of effective edges and derive a Rademacher complexity-based generalization bound. In doing so, we demonstrate that GNN generalization depends explicitly on structural complexity, alongside traditional parameter-dependent factors. Motivated by these theoretical findings, we propose a structural entropy regularization method. This approach controls structural complexity by regulating effective edges to balance underfitting and overfitting, ultimately improving the generalization performance of GNNs.
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