Machine Learning of Reaction Properties via Learned Representations of the Condensed Graph of Reaction

by Heid, Esther, Green Jr, William H
Published 2022

Influence of Template Size, Canonicalization, and Exclusivity for Retrosynthesis and Reaction Prediction Applications

by Heid, Esther, Liu, Jiannan, Aude, Andrea, Green Jr, William H
Published 2022

EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates

by Heid, Esther, Goldman, Samuel, Sankaranarayanan, Karthik, Coley, Connor Wilson, Flamm, Christoph, Green Jr, William H
Published 2021