Table 2 The summary of the selected molecular datasets
Task type | Dataset | No. tasks | No. compounds | Data split | Metric |
|---|---|---|---|---|---|
Classification | Johnson et. al | 13 | 47,217 | Random | AUPRC |
Tox21 | 12 | 7,831 | Random | AUROC | |
ClinTox | 2 | 1,478 | Random | AUROC | |
ToxCast | 617 | 8,576 | Random | AUROC | |
HIV | 1 | 41,127 | Scaffold | AUROC | |
Regression | Johnson et. al | 13 | 47,217 | Random | RMSE |
QM8 | 12 | 21,786 | Random | MAE | |
ESOL | 1 | 1128 | Random | RMSE | |
FreeSolv | 1 | 642 | Random | RMSE | |
Lipophilicity | 1 | 4,200 | Random | RMSE |