Describe Molecules by a Heterogeneous Graph Neural Network with Transformer-like Attention for Supervised Property Predictions

[Image: see text] Machine learning and deep learning have facilitated various successful studies of molecular property predictions. The rapid development of natural language processing and graph neural network (GNN) further pushed the state-of-the-art prediction performance of molecular property to a new level. A geometric graph could describe a molecular structure with atoms as the nodes and bonds as the edges. Therefore, a graph neural network may be trained to better represent a molecular structure. The existing GNNs assumed homogeneous types of atoms and bonds, which may miss important information between different types of atoms or bonds. This study represented a molecule using a heterogeneous graph neural network (MolHGT), in which there were different types of nodes and different types of edges. A transformer reading function of virtual nodes was proposed to aggregate all the nodes, and a molecule graph may be represented from the hidden states of the virtual nodes. This proof-of-principle study demonstrated that the proposed MolHGT network improved the existing studies of molecular property predictions. The source code and the training/validation/test splitting details are available at https://github.com/zhangruochi/Mol-HGT.