MoleculeNet
Benchmarks
| Task Name | Dataset Name | SOTA Result | Trend | |
|---|---|---|---|---|
| Molecular Property Prediction | MoleculeNet BBBP (scaffold) | ROC AUC96.4 | 140 | |
| Molecular Property Prediction | MoleculeNet SIDER (scaffold) | ROC-AUC0.745 | 120 | |
| Molecular Property Prediction | MoleculeNet BACE (scaffold) | ROC-AUC89 | 110 | |
| Molecular Property Prediction | MoleculeNet MUV (scaffold) | ROC-AUC0.903 | 91 | |
| Molecule Property Prediction | MoleculeNet (scaffold split) | BBBP80 | 85 | |
| Molecular Property Prediction | MoleculeNet HIV (scaffold) | ROC AUC85.1 | 66 | |
| Molecular Property Classification | MoleculeNet BBBP | ROC AUC84.3 | 56 | |
| Molecular Property Prediction | MoleculeNet ClinTox (scaffold) | ROC-AUC0.959 | 45 | |
| Molecular Property Classification | MoleculeNet BACE | ROC AUC88.4 | 36 | |
| Classification | MoleculeNet BBBP (test) | ROC AUC0.8 | 30 | |
| Molecular Property Classification | MoleculeNet ClinTox | ROC-AUC95.3 | 27 | |
| Regression | MoleculeNet Lipophilicity (test) | RMSE0.744 | 25 | |
| Regression | MoleculeNet (scaffold) | Lipo0.57 | 24 | |
| Regression | MoleculeNet Lipophilicity | RMSE0.6 | 21 | |
| Molecular Property Classification | MoleculeNet SIDER | ROC-AUC0.784 | 21 | |
| Molecular Classification | MoleculeNet | BACE0.857 | 20 | |
| Molecular Property Prediction (Classification) | MoleculeNet (test) | BBBP96.2 | 20 | |
| Regression | MoleculeNet LIPO | RMSE0.645 | 19 | |
| Binary molecular property prediction | MoleculeNet (test) | BBBP AUC72 | 18 | |
| Binary Classification | MoleculeNet BACE DeepChem (test) | ROC-AUC0.896 | 17 | |
| Binary Classification | MoleculeNet Tox21 DeepChem (test) | ROC AUC81.8 | 17 | |
| Molecular Property Prediction (Regression) | MoleculeNet (test) | ESOL Error0.565 | 17 | |
| Molecular activity ranking | MoleculeNet HIV (test) | DQS-0.046 | 16 | |
| Regression | MoleculeNet Freesolv | RMSE1.42 | 16 | |
| Molecular Property Prediction | MoleculeNet ESOL | RMSE0.6869 | 15 |
Showing 25 of 51 rows