Table 3 Summary of the results for the datasets belonging to the MoleculeNet repository
From: Tuning gradient boosting for imbalanced bioassay modelling with custom loss functions
Name | Metric | WCE | FC | LA | EQ | LDAM | Best descriptor-based | Best graph-based |
|---|---|---|---|---|---|---|---|---|
HIV | ROC-AUC | 0.811 ± 0.02 | 0.831 ± 0.01 | 0.823 ± 0.03 | 0.809 ± 0.02 | 0.833 ± 0.02 | 0.822 ± 0.02 | 0.833 ± 0.02 |
Tox21 | ROC-AUC | 0.790 ± 0.01 | 0.808 ± 0.01 | 0.812 ± 0.01 | 0.781 ± 0.02 | 0.808 ± 0.01 | 0.838 ± 0.01 | 0.852 ± 0.01 |
MUV | PR-AUC | 0.152 ± 0.03 | 0.127 ± 0.02 | 0.140 ± 0.03 | 0.126 ± 0.03 | 0.141 ± 0.03 | 0.112 ± 0.04 | 0.061 ± 0.03 |