Theoretical and Computational Chemistry

HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder



Graph-based architectures are becoming increasingly popular as a tool for structure generation. Here, we introduce a novel open-source architecture HyFactor which is inspired by previously reported DEFactor architecture and based on the hydrogen labeled graphs. Since the original DEFactor code was not available, its new implementation (ReFactor) was prepared in this work for the benchmarking purpose. HyFactor demonstrates its high performance on the ZINC 250K MOSES and ChEMBL data set and in molecular generation tasks, it is considerably more effective than ReFactor. The code of HyFactor and all models obtained in this study are publicly available from our GitHub repository:


Thumbnail image of HYFactor_preprint.pdf