arXiv:2410.23748cs.LGcs.AI2024-10NeurIPS被引 3

让GNN在多层中保持图相似性一致,提升分类效果

Exploring Consistency in Graph Representations:from Graph Kernels to Graph Neural Networks

  • 通过分析WL类核函数的渐近一致性,发现WLOA更优
  • 设计一致性损失,使GNN各层图表示相似性保持稳定
  • 适用于改进多种GNN模型的图分类任务

图神经网络(GNN)在图表示学习中占据主导地位,但常难以捕捉图之间的稳定相似关系。尽管如威斯费勒-莱曼子树(WL-subtree)和最优分配(WLOA)等图核方法能有效捕获相似性,但依赖预定义核函数且非线性不足。本文通过分析GNN消息传递机制与WL算法的类比,发现不同迭代下WLOA核所捕获的相似性具有渐近一致性,即相似图在后续迭代中仍保持相似,从而表现优于WL-subtree核。基于此,我们提出一致性损失,强制GNN各层图表示的相似性保持一致。实验证明该方法可显著提升多种GNN骨干模型在多个数据集上的图分类性能。

原文摘要 · Abstract (English)

Graph Neural Networks (GNNs) have emerged as a dominant approach in graph representation learning, yet they often struggle to capture consistent similarity relationships among graphs. While graph kernel methods such as the Weisfeiler-Lehman subtree (WL-subtree) and Weisfeiler-Lehman optimal assignment (WLOA) kernels are effective in capturing similarity relationships, they rely heavily on predefined kernels and lack sufficient non-linearity for more complex data patterns. Our work aims to bridge the gap between neural network methods and kernel approaches by enabling GNNs to consistently capture relational structures in their learned representations. Given the analogy between the message-passing process of GNNs and WL algorithms, we thoroughly compare and analyze the properties of WL-subtree and WLOA kernels. We find that the similarities captured by WLOA at different iterations are asymptotically consistent, ensuring that similar graphs remain similar in subsequent iterations, thereby leading to superior performance over the WL-subtree kernel. Inspired by these findings, we conjecture that the consistency in the similarities of graph representations across GNN layers is crucial in capturing relational structures and enhancing graph classification performance. Thus, we propose a loss to enforce the similarity of graph representations to be consistent across different layers. Our empirical analysis verifies our conjecture and shows that our proposed consistency loss can significantly enhance graph classification performance across several GNN backbones on various datasets.

图神经网络图表示一致性分类

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