The EGNN model was developed using PyTorch . All scripts for implementing the machine learning model and results are provided on GitHub at . The Figure shows the overview of the EGNN machine learning architecture. We implemented the Graph Neural Networks for the molecular graph by Tsubaki and coworkers. . Briefly, the molecular structures were converted into SMILES strings using ChemAxon MolConverter 53 software. Then RDKit 54 software package and the Weisfeiler-Lehman algorithm was used to extract r-radius subgraphs graphs for molecules (Figure ). The following sections include details of the EGNN architecture.