| Dataset Name | SOTA Method | Metric | Trend | ||
|---|---|---|---|---|---|
| ClinTox (scaffold) | Hi-GMAE-G | ROC-AUC0.864 | 65 | 2mo ago | |
| MoleculeNet BBBP | MolReFlect | ROC AUC89.25 | 59 | 1mo ago | |
| MoleculeNet BACE | MolXPT | ROC AUC88.4 | 47 | 20d ago | |
| BACE (MoleculeNet) scaffold (test) | ROC-AUC0.894 | 44 | 20d ago | ||
| MoleculeNet ClinTox | Chem-GMNet | ROC-AUC99.5 | 39 | 20d ago | |
| HIV (scaffold) | APT | ROC AUC0.789 | 25 | 3mo ago | |
| MoleculeNet SIDER | LlaSMol | ROC-AUC0.784 | 21 | 3mo ago | |
| MoleculeNet HIV | MolXPT | ROC-AUC0.781 | 13 | 3mo ago | |
| MoleculeNet | Clintox Accuracy95.6 | 6 | 3mo ago | ||
| AMES | Twin-bootstrap | Delta ID Churn-8.3 | 5 | 20d ago | |
| BBBP | MC dropout | Delta ID-Churn0.6 | 5 | 20d ago | |
| BBB-Martins | Twin-bootstrap | Delta ID Churn-7.4 | 5 | 20d ago | |
| MOF-thermal | MC dropout | ∆ id-churn-1.6 | 5 | 20d ago | |
| TADF | ∆ id-churn-6 | 5 | 20d ago | ||
| BACE (dev) | MC dropout | Δ ID Churn0.3 | 5 | 20d ago | |
| Pgp | Deep Ens. | Delta ID-Churn0.3 | 5 | 20d ago | |
| CYP2D6-Sub | Twin-bootstrap | ∆ ID-Churn-9.3 | 5 | 20d ago | |
| DILI | MC dropout | Delta ID-Churn1.1 | 5 | 20d ago | |
| Therapeutic Data Commons (TDC) Held-out | BOLEK SMILES | ClinTox0.576 | 4 | 29d ago | |
| ClinTox GROVER split (test) | DMP_TF | ROC AUC96.8 | 3 | 3mo ago | |
| SIDER GROVER split (test) | DMP_TF | ROC AUC69.5 | 3 | 3mo ago | |
| BBBP GROVER (test) | DMP_TF | ROC AUC94.5 | 3 | 3mo ago |
