Few-shot graph learning for molecular property prediction

Abstract

The recent success of graph neural networks has significantly boosted molecular property prediction, advancing activities such as drug discovery. The existing deep neural network methods usually require large training dataset for each property, impairing their performance in cases (especially for new molecular properties) with a limited amount of experimental data, which are common in real situations. To this end, we propose Meta-MGNN, a novel model for few-shot molecular property prediction. Meta-MGNN applies molecular graph neural network to learn molecular representations and builds a meta-learning framework for model optimization. To exploit unlabeled molecular information and address task heterogeneity of different molecular properties, Meta-MGNN further incorporates molecular structures, attribute based self-supervised modules and self-attentive task weights into the former framework, strengthening the whole learning model. Extensive experiments on two public multi-property datasets demonstrate that Meta-MGNN outperforms a variety of state-of-the-art methods.