Fig. 1: G2Retro retrosynthesis prediction process.
From: G2Retro as a two-step graph generative models for retrosynthesis prediction
a G2Retro reaction center identification. G2Retro uses a graph message passing network (GMPN); G2Retro predicts three types of reaction centers: newly formed bonds (BF-center), bonds with type changes (BC-center), and atoms with leaving fragments (A-center); for BF-center, G2Retro also predicts bonds that have type changes induced by the newly formed bonds (BTCP); for all the reaction center types, G2Retro predicts atoms with charge changes (ACP). b G2Retro synthon completion. G2Retro uses GMPN to represent both the products and the synthons; G2Retro sequentially predicts whether a new substructure should be attached (AACP) and the type of the attachment (AATP); G2Retro adds predicted substructures until AACP predicts ‘stop’.
