Pooling Architecture Search for Graph Classification

Abstract

Graph classification is an important problem with applications across many domains, like chemistry and bioinformatics, for which graph neural networks (GNNs) have been state-of-the-art (SOTA) methods. GNNs are designed to learn node-level representation based on neighborhood aggregation schemes, and to obtain graph-level representation, pooling methods are applied after the aggregation operation in existing GNN models to generate coarse-grained graphs. However, due to highly diverse applications of graph classification, and the performance of existing pooling methods vary on different graphs. In other words, it is a challenging problem to design a universal pooling architecture to perform well in most cases, leading to a demand for data-specific pooling methods in real-world applications. To address this problem, we propose to use neural architecture search (NAS) to search for adaptive pooling architectures for graph classification. Firstly we designed a unified framework consisting of four modules: Aggregation, Pooling, Readout, and Merge, which can cover existing human-designed pooling methods for graph classification. Based on this framework, a novel search space is designed by incorporating popular operations in human-designed architectures. Then to enable efficient search, a coarsening strategy is proposed to continuously relax the search space, thus a differentiable search method can be adopted. Extensive experiments on six real-world datasets from three domains are conducted, and the results demonstrate the effectiveness and efficiency of the proposed framework1