TDC.CYP3A4_Veith Leaderboard
Dataset Summary
| Dataset | Unit | Size | Task | Metric | Dataset Split |
|---|---|---|---|---|---|
| TDC.CYP3A4_Veith | % | 12,328 | Binary | AUPRC | Scaffold |
Leaderboard
| Rank | Model | Contact | Link | #Params | AUPRC |
|---|---|---|---|---|---|
| 1 | XGBoost | Hao Tian | GitHub, Paper | 29 | 0.872 ± 0.005 |
| 2 | AttentiveFP | Kexin Huang | GitHub, Paper | 300,806 | 0.851 ± 0.006 |
| 3 | NeuralFP | Kexin Huang | GitHub, Paper | 480,193 | 0.849 ± 0.004 |
| 4 | GCN | Kexin Huang | GitHub, Paper | 191,810 | 0.840 ± 0.010 |
| 5 | RDKit2D + MLP (DeepPurpose) | Kexin Huang | GitHub, Paper | 633,409 | 0.829 ± 0.007 |
| 6 | Morgan + MLP (DeepPurpose) | Kexin Huang | GitHub, Paper | 1,477,185 | 0.827 ± 0.009 |
| 7 | CNN (DeepPurpose) | Kexin Huang | GitHub, Paper | 226,625 | 0.821 ± 0.003 |
: The lower the better.