From: Tuning gradient boosting for imbalanced bioassay modelling with custom loss functions
Name | Source | Tasks | Compounds per task | Imbalance ratio |
---|---|---|---|---|
Tox21 | MoleculeNet | 12 | 6400 | 1:16 |
HIV | MoleculeNet | 1 | 40748 | 1:27 |
MUV | MoleculeNet | 17 | 14000 | 1:511 |
Phosphatase | MolData | 5 | 330000 | 1:325 |
NTPase | MolData | 6 | 330000 | 1:2963 |
HTS | Merck KGaA | 1 |  > 330000 | 1:140 |