ToxCast
Benchmarks
| Task Name | Dataset Name | SOTA Result | Trend | |
|---|---|---|---|---|
| Graph property prediction | ToxCast | ROC-AUC0.7095 | 87 | |
| Molecular Property Prediction | ToxCast (scaffold) | ROC-AUC66.5 | 52 | |
| Molecular property prediction | ToxCast (test) | ROC-AUC67.92 | 34 | |
| Molecule Classification | ToxCast Task 8 (test) | AUPRC0.2561 | 27 | |
| Molecule Classification | ToxCast Task 12 (test) | AUPRC0.227 | 27 | |
| Molecular property prediction | ToxCast MoleculeNet (scaffold) | ROC AUC0.782 | 17 | |
| Molecular property prediction | ToxCast 50-shot (test) | ROC-AUC57.69 | 15 | |
| Molecular prediction | ToxCast 100-shot (test) | ROC-AUC0.5942 | 15 | |
| Graph Classification | ToxCast Molecule OGB (standard) | ROC-AUC65.44 | 13 | |
| Toxicity Prediction | TOXCAST (scaffold) | AUC0.693 | 11 | |
| Toxicity Prediction | TOXCAST (random) | AUC76.3 | 11 | |
| Toxicity Prediction | TOXCAST (index) | AUC0.753 | 11 | |
| Molecule Classification | ToxCast random (test) | ROC AUC0.749 | 10 | |
| Molecular property prediction | ToxCast | ROC-AUC0.642 | 8 | |
| Molecular Property Prediction | ToxCast scaffold-split MoleculeNet (test) | ROC-AUC60.5 | 7 |
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