The MAE of ensemble thermodynamic properties among different methods (units: kJ mol−1).
Method | Ē | E min | Δ | Δεmin | Δεmax |
---|---|---|---|---|---|
RDKit | 70.928 | 46.473 | 27.531 | 52.887 | 18.387 |
CGCF | 2456.7 | 195.94 | 197.38 | 902.02 | 56.323 |
DMCG | 8.0016 | 8.1336 | 13.355 | 16.262 | 17.188 |
ConfGF | 3.6643 | 3.3657 | 5.5305 | 13.355 | 4.8476 |
SDEGen | 2.6406 | 2.9219 | 4.4440 | 12.036 | 4.5742 |