Multi-Relational Contrastive Learning Graph Neural Network for Drug-Drug Interaction Event Prediction

Abstract

Drug-drug interactions (DDIs) could lead to various unexpected adverse consequences, so-called DDI events. Predicting DDI events can reduce the potential risk of combinatorial therapy and improve the safety of medication use, and has attracted much attention in the deep learning community. Recently, graph neural network (GNN)-based models have aroused broad interest and achieved satisfactory results in the DDI event prediction. Most existing GNN-based models ignore either drug structural information or drug interactive information, but both aspects of information are important for DDI event prediction. Furthermore, accurately predicting rare DDI events is hindered by their inadequate labeled instances. In this paper, we propose a new method, Multi-Relational Contrastive learning Graph Neural Network, MRCGNN for brevity, to predict DDI events. Specifically, MRCGNN integrates the two aspects of information by deploying a GNN on the multi-relational DDI event graph attributed with the drug features extracted from drug molecular graphs. Moreover, we implement a multi-relational graph contrastive learning with a designed dual-view negative counterpart augmentation strategy, to capture implicit information about rare DDI events. Extensive experiments on two datasets show that MRCGNN outperforms the state-of-the-art methods. Besides, we observe that MRCGNN achieves satisfactory performance when predicting rare DDI events.