arXiv:2501.18739cs.LGcs.AI2025-01ICML被引 27

不靠消息传递,直接学习图结构模式,提升模型表达力与泛化能力。

Beyond Message Passing: Neural Graph Pattern Machine

  • 跳过传统消息传递,直接从图子结构中学习关键模式
  • 在4个任务上超越现有最佳模型,尤其擅长长距离依赖建模
  • 适合需要可解释性、跨数据集泛化的图学习场景

图学习任务常依赖识别关键子结构模式(如社交网络中的三元闭包或分子图中的苯环)以提升性能。然而,现有图神经网络多基于消息传递机制,通过迭代聚合局部邻域信息,难以显式捕捉三角形、k-团、环等基础图模式,限制了模型表达能力与长程依赖建模。本文提出神经图模式机器(GPM),一种摒弃消息传递的新框架,直接从图子结构中学习、编码并优先处理任务相关模式。GPM在节点分类、链接预测、图分类和图回归四个标准任务上均优于当前最优基线。分析表明,该方法具备强分布外泛化能力、良好可扩展性及更高可解释性。代码与数据集见:https://github.com/Zehong-Wang/GPM。

原文摘要 · Abstract (English)

Graph learning tasks often hinge on identifying key substructure patterns -- such as triadic closures in social networks or benzene rings in molecular graphs -- that underpin downstream performance. However, most existing graph neural networks (GNNs) rely on message passing, which aggregates local neighborhood information iteratively and struggles to explicitly capture such fundamental motifs, like triangles, k-cliques, and rings. This limitation hinders both expressiveness and long-range dependency modeling. In this paper, we introduce the Neural Graph Pattern Machine (GPM), a novel framework that bypasses message passing by learning directly from graph substructures. GPM efficiently extracts, encodes, and prioritizes task-relevant graph patterns, offering greater expressivity and improved ability to capture long-range dependencies. Empirical evaluations across four standard tasks -- node classification, link prediction, graph classification, and graph regression -- demonstrate that GPM outperforms state-of-the-art baselines. Further analysis reveals that GPM exhibits strong out-of-distribution generalization, desirable scalability, and enhanced interpretability. Code and datasets are available at: https://github.com/Zehong-Wang/GPM.

图神经网络子结构学习可解释性模式识别

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