Table 1.
Model | Learning Rate | MAE (kcal/mol) | RMSE (kcal/mol) |
---|---|---|---|
KDEEP | 0.0001 | 1.131 | 1.462 |
0.0005 | 1.200 | 1.519 | |
0.0006 | 1.164 | 1.534 | |
0.0010 | 1.219 | 1.536 | |
AK-score-single | 0.0001 | 1.159 | 1.511 |
0.0005 | 1.101 | 1.415 | |
0.0007 | 1.130 | 1.425 | |
0.0010 | 1.110 | 1.406 | |
AK-score-ensemble | 0.0007 | 1.014 | 1.293 |
The lowest values are shown in bold.