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Self-supervised Subgraph Neural Network With Deep Reinforcement Walk Exploration

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.

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