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利用變分卷積推斷局部拓撲結構的圖表示方法

Inferring local topology via variational convolution for graph representation

  • 摘要: 深度學習技術的長足發展與數據算力的快速提升,極大地增加了各種結構圖神經網絡優化和實現的可行性,使得圖結構數據的表示研究工作取得極大進展。已有的圖神經網絡方法主要關注圖節點之間全局信息的傳遞,理論上可證明其強大的信息表示能力。然而,面向局部拓撲具有特殊語義的圖結構數據表示時,這些通用方法缺乏靈活的局部結構表示機制,例如化學反應中組成分子的局部結構—官能團,其通常能夠決定化學分子性質并且參與化學反應過程。進一步挖掘這些局部結構的信息對基于圖表示的各類任務都是非常重要的,為此提出一個利用變分卷積推斷局部拓撲結構的圖表示方法,不僅考慮圖節點在全局結構上的關系推理與信息傳遞,還基于變分推斷自適應地學習圖數據的局部拓撲結構,利用卷積操作對局部結構進行編碼,從而進一步提高圖神經網絡的表達能力。本文工作在多個圖結構數據集上進行實驗,實驗結果表明利用局部結構信息可以有效提升圖神經網絡在基于圖的相關任務上的性能。

     

    Abstract: The development of deep learning techniques and support of big data computing power have revolutionized graph representation research by facilitating the implementation of the learning of different graph neural network structures. Existing methods, such as graph attention networks, mainly focus on global information propagation in graph neural networks, which have theoretically proven their strong representation capability. However, these general methods lack flexible representation mechanisms when facing graph data with local topology involving specific semantics, such as functional groups in the chemical reaction. Accordingly, it is of great importance to further exploit the local structure representations for graph-based tasks. Several existing methods either use domain expert knowledge or conduct subgraph isomorphism counting to learn local topology representations of graphs. However, there is no guarantee that these methods can easily be generalized to different domains without specific knowledge or complex substructure preprocessing. In this study, we propose a simple and automatic local topology inference method that uses variational convolutions to improve the local representation ability of graph attention networks. The proposed method not only considers the relationship reasoning and message passing on the global graph structure but also adaptively learns the graph’s local structure representations with the guidance of statistical priors that can be readily accessible. To be more specific, the variational inference is used to adaptively learn the convolutional template size, and the inference is conducted layer-by-layer with the guidance of the statistical priors to make the convolutional template size adaptable to multiple subgraphs with different structures in a self-supervised way. The variational convolution module is easily pluggable and can be concatenated with arbitrary hidden layers of any graph neural network. In contrast, due to the locality of the convolution operations, the relations between graph nodes can be further sparse to alleviate the over-squeezing problem in the global information propagation of the graph neural network. As a result, the proposed method can significantly improve the overall representation ability of the graph attention network using the variational inference of the convolutional operations for local topology representation. Experiments are conducted on three large-scale and publicly available datasets, i.e., the OGBG-MolHIV, USPTO, and Buchwald-Hartwig datasets. Experimental results show that exploiting various kinds of local topological information helps improve the performance of the graph attention network.

     

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