Figure 3.

Performances of CFFN model in predicting properties of chiral molecules. (A) An exemplary pair of enantiomers displaying chiral cliff. (B) ROC and (C) PRC curve of CFFN versus random classification in distinguishing enantiomeric pairs. (D) Structures of the three chiral isomers of 1, 2-dichloro-1, 2-difluoroethane (C₂H₂F₂Cl₂) and (E) corresponding energy distributions. (F) The performances of CFFN model for predicting energies of 1500 C₂H₂F₂Cl₂ configurations/conformations (500 samples for each chiral isomer). Among these three chiral isomers, RR and SS make an enantiomeric pair while RS is a meso isomer (the left and right halves are mirror images of each other).