arXiv:2502.01809cs.LG2025-02

用强化学习探索子图,自监督提升图神经网络性能与可解释性。

Self-supervised Subgraph Neural Network With Deep Reinforcement Walk Exploration

  • 通过强化学习引导的行走过程自动挖掘重要子图结构。
  • 在多个数据集上实现性能显著提升,精度优于传统方法。
  • 适合需要高效可解释图学习的科研与工业场景。

图数据具有结构多变性,能有效表示化学分子、蛋白质结构和社交网络等复杂现实现象。传统图神经网络(GNN)主要依赖消息传递机制,表达能力有限且预测缺乏可解释性。为此,研究者转向图子结构,提出子图神经网络(SGNN)和GNN解释器。前者基于预定义采样策略提取子图,效率低;后者虽能生成重要子图用于解释,但难以转化为模型改进。为此,我们提出一种新型自监督框架——强化行走探索子图神经网络(RWE-SGNN),将SGNN与解释器生成思想结合。该方法采用解释器式训练的采样模型,优化子图以提升模型性能。不同于传统生成方式,我们设计了一种新颖的行走探索过程,高效提取关键子结构,简化嵌入流程并避免同构问题。我们还证明该行走过程与传统子图生成具有等价生成能力。在多个图数据集上的实验验证了方法的有效性,显著提升了模型性能与精度。

原文摘要 · Abstract (English)

Graph data, with its structurally variable nature, represents complex real-world phenomena like chemical compounds, protein structures, and social networks. Traditional Graph Neural Networks (GNNs) primarily utilize the message-passing mechanism, but their expressive power is limited and their prediction lacks explainability. To address these limitations, researchers have focused on graph substructures. Subgraph neural networks (SGNNs) and GNN explainers have emerged as potential solutions, but each has its limitations. SGNNs computes graph representations based on the bags of subgraphs to enhance the expressive power. However, they often rely on predefined algorithm-based sampling strategies, which is inefficient. GNN explainers adopt data-driven approaches to generate important subgraphs to provide explanation. Nevertheless, their explanation is difficult to be translated into practical improvements on GNNs. To overcome these issues, we propose a novel self-supervised framework that integrates SGNNs with the generation approach of GNN explainers, named the Reinforcement Walk Exploration SGNN (RWE-SGNN). Our approach features a sampling model trained in an explainer fashion, optimizing subgraphs to enhance model performance. To achieve a data-driven sampling approach, unlike traditional subgraph generation approaches, we propose a novel walk exploration process, which efficiently extracts important substructures, simplifying the embedding process and avoiding isomorphism problems. Moreover, we prove that our proposed walk exploration process has equivalent generation capability to the traditional subgraph generation process. Experimental results on various graph datasets validate the effectiveness of our proposed method, demonstrating significant improvements in performance and precision.

图神经网络子图学习强化学习自监督

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