MoleculeNet
Benchmarks
| Task Name | Dataset Name | SOTA Result | Trend | |
|---|---|---|---|---|
| Molecular Property Prediction | MoleculeNet BBBP (scaffold) | ROC AUC96.4 | 142 | |
| 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 AUC89.25 | 59 | |
| Classification | MoleculeNet BBBP (test) | ROC AUC0.8 | 59 | |
| Molecular Property Classification | MoleculeNet BACE | ROC AUC88.4 | 47 | |
| Molecular Property Prediction | MoleculeNet ClinTox (scaffold) | ROC-AUC0.983 | 47 | |
| Molecular Property Classification | MoleculeNet ClinTox | ROC-AUC99.5 | 39 | |
| Regression | MoleculeNet Lipophilicity (test) | RMSE0.603 | 37 | |
| Regression | MoleculeNet (scaffold) | Lipo0.552 | 36 | |
| Regression | MoleculeNet LIPO | RMSE0.645 | 30 | |
| Classification | MoleculeNet BACE (test) | ROC-AUC0.872 | 26 | |
| Regression | MoleculeNet BACE (test) | RMSE1.047 | 25 | |
| Regression | MoleculeNet Lipophilicity | RMSE0.6 | 21 | |
| Molecular Property Classification | MoleculeNet SIDER | ROC-AUC0.784 | 21 | |
| Classification | MoleculeNet | BBBP Accuracy93.3 | 20 | |
| Molecular Classification | MoleculeNet | BACE0.857 | 20 | |
| Molecular Property Prediction (Classification) | MoleculeNet (test) | BBBP96.2 | 20 | |
| Regression | MoleculeNet ESOL | RMSE0.72 | 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 |
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