Fig. 8. Chemical interpretation of the yield and enantioselectivity determination by the SEMG-MIGNN (steric- and electronics-embedded molecular graph with molecular interaction graph neural network) model.

a Change of predicted yield by eliminating steric (red) or electronic (blue) encodings. b Attention weight of electronic encodings at each atom of the selected aryl halides in the yield prediction task. c Change of predicted enantioselectivity by eliminating steric (red) or electronic (blue) encodings. d Attention weight of steric encodings at each atom of the selected chiral phosphoric acids in the enantioselectivity prediction task. Source data are provided as a Data_for_Fig_8.csv.