Application of message passing neural networks for molecular property prediction

Accurate molecular property prediction, as one of the classical cheminformatics topics, plays a prominent role in the fields of computer-aided drug design. For instance, property prediction models can be used to quickly screen large molecular libraries to find lead compounds. Message-passing neural networks (MPNNs), a sub-class of Graph neural networks (GNNs), have recently been demonstrated to outperform other deep learning methods on a variety of tasks, including the prediction of molecular characteristics. In this survey, we provide a brief review of the MPNN models and their applications on molecular property prediction.