ClinTox
Benchmarks
| Task Name | Dataset Name | SOTA Result | Trend | |
|---|---|---|---|---|
| Graph property prediction | ClinTox | ROC-AUC94.3 | 94 | |
| Molecular property classification | ClinTox (scaffold) | ROC-AUC0.841 | 42 | |
| Molecular property prediction | ClinTox | ROC AUC91.9 | 34 | |
| Molecular property prediction | ClinTox (test) | ROC-AUC88.3 | 33 | |
| Molecular property prediction | ClinTox 50-shot (test) | ROC AUC0.6874 | 15 | |
| Molecular prediction | ClinTox 100-shot (test) | ROC-AUC65.02 | 15 | |
| Molecule Property Prediction | Clintox MoleculeNet (test) | AUROC0.954 | 15 | |
| CT-TOX | Clintox (5-fold cross-val) | Representation Construction Time (s)0.63 | 7 | |
| Classification | ClinTox | Top-1 Count1 | 4 | |
| Conformal Prediction | ClinTox Y=1 (Scaffold Splitting) | Coverage97 | 3 | |
| Conformal Prediction | ClinTox Y=0 (Scaffold Splitting) | Coverage90 | 3 | |
| Conformal Prediction | ClinTox Y=1 (Fingerprint Splitting) | Coverage80 | 3 | |
| Conformal Prediction | ClinTox (Y=0) (Fingerprint Splitting) | Coverage86 | 3 | |
| Property prediction | ClinTox (Y=1) Scaffold split (alpha=0.2) | Coverage81 | 3 | |
| Property prediction | ClinTox (Y=0) Scaffold split (alpha=0.2) | Coverage80 | 3 | |
| Property prediction | ClinTox (Y=1) Scaffold split (alpha=0.05) | Coverage97 | 3 | |
| Property prediction | ClinTox (Y=0) Scaffold split (alpha=0.05) | Coverage95 | 3 | |
| Property prediction | ClinTox (Y=1) Fingerprint split (alpha=0.2) | Coverage73 | 3 | |
| Property prediction | ClinTox (Y=0) Fingerprint split (alpha=0.2) | Coverage68 | 3 | |
| Property prediction | ClinTox (Y=1) Fingerprint split (alpha=0.05) | Coverage93 | 3 | |
| Property prediction | ClinTox (Y=0) Fingerprint split (alpha=0.05) | Coverage94 | 3 | |
| Molecular Property Classification | ClinTox GROVER split (test) | ROC AUC96.8 | 3 |
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