PATRO
This repository contains the code for Pathway-Aware Template-Based Retrosynthesis (DOI: 10.1021/acs.jcim.6c01458). This single-step model augments the template relevance model from ASKCOS to consider the reaction pathway history when making predictions.
Publications
Zhang, J. J.; Ha, S. K.; Roh, J.; Tu, Z.; Verna, P.; Coley, C. W.; Jensen, K. F. Pathway-Aware Template-Based Retrosynthesis. J. Chem. Inf. Model. 2026, 66, 7489–7500. https://doi.org/10.1021/acs.jcim.6c01458