TDC.Bioavailability_Ma Leaderboard
Dataset Summary
| Dataset | Unit | Size | Task | Metric | Dataset Split |
|---|---|---|---|---|---|
| TDC.Bioavailability_Ma | % | 640 | Binary | AUROC | Scaffold |
Leaderboard
| Rank | Model | Contact | Link | #Params | AUROC |
|---|---|---|---|---|---|
| 1 | SimGCN | Suman Kalyan Bera | GitHub, Paper | 1,103,000 | 0.748 ± 0.033 |
| 2 | XGBoost | Hao Tian | GitHub, Paper | 29 | 0.700 ± 0.010 |
| 3 | RDKit2D + MLP (DeepPurpose) | Kexin Huang | GitHub, Paper | 633,409 | 0.672 ± 0.021 |
| 4 | ContextPred | Kexin Huang | GitHub, Paper | 2,067,053 | 0.671 ± 0.026 |
| 5 | AttentiveFP | Kexin Huang | GitHub, Paper | 300,806 | 0.632 ± 0.039 |
| 6 | NeuralFP | Kexin Huang | GitHub, Paper | 480,193 | 0.632 ± 0.036 |
| 7 | CNN (DeepPurpose) | Kexin Huang | GitHub, Paper | 226,625 | 0.613 ± 0.013 |
| 8 | Morgan + MLP (DeepPurpose) | Kexin Huang | GitHub, Paper | 1,477,185 | 0.581 ± 0.086 |
| 9 | AttrMasking | Kexin Huang | GitHub, Paper | 2,067,053 | 0.577 ± 0.087 |
| 10 | GCN | Kexin Huang | GitHub, Paper | 191,810 | 0.566 ± 0.115 |
: The higher the better.