Compound Generator with Graph Networks, GraphINVENT #chemoinformatics #RDKit #PyTorch

Here is a new article from Esben et. al. about de novo compound generator with graph network which is named GraphINVENT. Graph based approach has advantage for compound generation compared to SMILES based approach. It doesn’t need to learn grammar of SMILES. Graph approach represents molecule as graph, atom is node and bond is edge.