提升图自监督学习对复杂结构的捕捉能力,让模型更懂图的拓扑关系。
Graph Self-Supervised Learning with Learnable Structural and Positional Encodings
- 用多跳消息传递机制增强局部结构感知,无需显式提取子结构
- 在多个图分类数据集上表现优于现有方法,尤其在结构敏感任务中
- 适合需要精细区分图结构差异的研究者,如化学分子分析
传统图自监督学习难以有效捕捉复杂结构特性,主要源于两点:一是传统图神经网络对复杂拓扑特征表示能力不足;二是自监督学习仅关注最终图表示。为此,我们提出 extit{GenHopNet},一种结合 $k$-跳消息传递机制的 GNN 框架,增强对局部结构信息的捕捉能力,且无需显式子结构提取。理论证明, extit{GenHopNet} 的表达能力超越经典的 Weisfeiler-Lehman (WL) 图同构测试。此外,我们设计了一种兼顾结构与位置信息的自监督学习框架,在学习过程中融入拓扑信息,使表示既敏感于图拓扑,又对特定结构和特征扰动保持不变。在包括结构敏感测试在内的多个图分类数据集上的实验表明,该方法持续优于现有方法,并保持计算高效。本工作显著提升了图自监督学习区分局部结构相似但全局拓扑不同的图的能力。
原文摘要 · Abstract (English)
Traditional Graph Self-Supervised Learning (GSSL) struggles to capture complex structural properties well. This limitation stems from two main factors: (1) the inadequacy of conventional Graph Neural Networks (GNNs) in representing sophisticated topological features, and (2) the focus of self-supervised learning solely on final graph representations. To address these issues, we introduce \emph{GenHopNet}, a GNN framework that integrates a $k$-hop message-passing scheme, enhancing its ability to capture local structural information without explicit substructure extraction. We theoretically demonstrate that \emph{GenHopNet} surpasses the expressiveness of the classical Weisfeiler-Lehman (WL) test for graph isomorphism. Furthermore, we propose a structural- and positional-aware GSSL framework that incorporates topological information throughout the learning process. This approach enables the learning of representations that are both sensitive to graph topology and invariant to specific structural and feature augmentations. Comprehensive experiments on graph classification datasets, including those designed to test structural sensitivity, show that our method consistently outperforms the existing approaches and maintains computational efficiency. Our work significantly advances GSSL's capability in distinguishing graphs with similar local structures but different global topologies.
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