Fig. 3: Visualization of decoder attention and interpretability of RetroTRAE.
From: Retrosynthetic reaction pathway prediction through neural machine translation of atomic environments
Attention weight matrices, column-wise attention sums, and attention mappings are displayed for a Uni-molecular ring-opening reaction b Bi-molecular dissociation reaction. The AE pairs with highest attention values correspond to the reaction centers and disconnection sites. Highly correlated AE pairs between reactant and product sequences are visualized in attention maps. The widths of connections are proportional to attention values and the altered AEs surrounding the reaction center with high attention scores are highlighted.
