Fig. 6. Experimental tests of the extrapolation ability of the SEMG-MIGNN model (steric- and electronics-embedded molecular graph with molecular interaction graph neural network) using additional chiral phosphoric acid catalysts for the asymmetric thiol addition of N-acyl amines.

Training with Denmark’s dataset, the SEMG-MIGNN model (steric- and electronics-embedded molecular graph with molecular interaction graph neural network) achieved accurate predictions for all the eleven tested phosphoric acids with RMSE (root mean square error) of 0.127 kcal mol⁻¹.