TDC.hERG Leaderboard
Dataset Summary
| Dataset | Unit | Size | Task | Metric | Dataset Split |
|---|---|---|---|---|---|
| TDC.hERG | % | 648 | Binary | AUROC | Scaffold |
Leaderboard
| Rank | Model | Contact | Link | #Params | AUROC |
|---|---|---|---|---|---|
| 1 | Random Forest | Andrew Li | GitHub, Paper | 8 | 0.875 ± 0.003 |
| 2 | SimGCN | Suman Kalyan Bera | GitHub, Paper | 1,103,000 | 0.874 ± 0.014 |
| 3 | RDKit2D + MLP (DeepPurpose) | Kexin Huang | GitHub, Paper | 633,409 | 0.841 ± 0.020 |
| 4 | AttentiveFP | Kexin Huang | GitHub, Paper | 300,806 | 0.825 ± 0.007 |
| 5 | XGBoost | Hao Tian | GitHub, Paper | 29 | 0.806 ± 0.005 |
| 6 | AttrMasking | Kexin Huang | GitHub, Paper | 2,067,053 | 0.778 ± 0.046 |
| 7 | ContextPred | Kexin Huang | GitHub, Paper | 2,067,053 | 0.756 ± 0.023 |
| 8 | CNN (DeepPurpose) | Kexin Huang | GitHub, Paper | 226,625 | 0.754 ± 0.037 |
| 9 | GCN | Kexin Huang | GitHub, Paper | 191,810 | 0.738 ± 0.038 |
| 10 | Morgan + MLP (DeepPurpose) | Kexin Huang | GitHub, Paper | 1,477,185 | 0.736 ± 0.023 |
| 11 | NeuralFP | Kexin Huang | GitHub, Paper | 480,193 | 0.722 ± 0.034 |
: The higher the better.