Table 6 The selection of datasets on which models were trained, and details pertaining to these sets
Dataset | Tasks | Type | Compounds | Split | Metric |
|---|---|---|---|---|---|
MUV | 17 | Classification | 93,127 | Random | PRC-AUC |
HIV | 1 | Classification | 41,913 | Scaffold | ROC-AUC |
BBBP | 1 | Classification | 2053 | Scaffold | ROC-AUC |
Tox21 | 12 | Classification | 8014 | Random | ROC-AUC |
SIDER | 27 | Classification | 1427 | Random | ROC-AUC |
QM8 | 12 | Regression | 21,786 | Random | MAE |
ESOL | 1 | Regression | 1128 | Random | RMSE |
LIPO | 1 | Regression | 4200 | Random | RMSE |