TDC.CYP3A4_Substrate_CarbonMangels Leaderboard
Dataset Summary
| Dataset | Unit | Size | Task | Metric | Dataset Split |
|---|---|---|---|---|---|
| TDC.CYP3A4_Substrate_CarbonMangels | % | 667 | Binary | AUROC | Scaffold |
Leaderboard
| Rank | Model | Contact | Link | #Params | AUROC |
|---|---|---|---|---|---|
| 1 | XGBoost | Hao Tian | GitHub, Paper | 29 | 0.677 ± 0.007 |
| 2 | CNN (DeepPurpose) | Kexin Huang | GitHub, Paper | 226,625 | 0.662 ± 0.031 |
| 3 | SimGCN | Suman Kalyan Bera | GitHub, Paper | 1,103,000 | 0.640 ± 0.016 |
| 4 | RDKit2D + MLP (DeepPurpose) | Kexin Huang | GitHub, Paper | 633,409 | 0.639 ± 0.012 |
| 5 | Morgan + MLP (DeepPurpose) | Kexin Huang | GitHub, Paper | 1,477,185 | 0.633 ± 0.013 |
| 6 | ContextPred | Kexin Huang | GitHub, Paper | 2,067,053 | 0.609 ± 0.025 |
| 7 | GCN | Kexin Huang | GitHub, Paper | 191,810 | 0.590 ± 0.023 |
| 8 | AttrMasking | Kexin Huang | GitHub, Paper | 2,067,053 | 0.582 ± 0.021 |
| 9 | NeuralFP | Kexin Huang | GitHub, Paper | 480,193 | 0.578 ± 0.020 |
| 10 | AttentiveFP | Kexin Huang | GitHub, Paper | 300,806 | 0.576 ± 0.025 |
: The higher the better.