Fig. 1: The model framework.
From: Retrosynthetic reaction pathway prediction through neural machine translation of atomic environments
a A schematic of RetroTRAE including the input–output structure. b String representations of benzene are presented in the form of SMILES, SELFIES, and as a combination of SMARTS patterns generated by the Morgan fingerprint. In AEs renderings, the central atom is highlighted in blue whereas aromatic and aliphatic ring atoms are highlighted in yellow and gray, respectively. A wildcard [*] is used to represent any atom.
