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arxiv 1908.02065 v1 pith:DIOOUVRS submitted 2019-08-06 cs.LG stat.ML

Sparse hierarchical representation learning on molecular graphs

classification cs.LG stat.ML
keywords hierarchicalperformancebenchmarkdatasetsedgefeaturesfourthgraphs
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Architectures for sparse hierarchical representation learning have recently been proposed for graph-structured data, but so far assume the absence of edge features in the graph. We close this gap and propose a method to pool graphs with edge features, inspired by the hierarchical nature of chemistry. In particular, we introduce two types of pooling layers compatible with an edge-feature graph-convolutional architecture and investigate their performance for molecules relevant to drug discovery on a set of two classification and two regression benchmark datasets of MoleculeNet. We find that our models significantly outperform previous benchmarks on three of the datasets and reach state-of-the-art results on the fourth benchmark, with pooling improving performance for three out of four tasks, keeping performance stable on the fourth task, and generally speeding up the training process.

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