MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction

no code implementations • 27 Sep 2022 • Jiahan Liu, Chaochao Yan, Yang Yu, Chan Lu, Junzhou Huang, Le Ou-Yang, Peilin Zhao

In this paper, we propose a novel end-to-end graph generation model for retrosynthesis prediction, which sequentially identifies the reaction center, generates the synthons, and adds motifs to the synthons to generate reactants.

Drug Discovery Graph Generation +1