TDC.Caco2_Wang Leaderboard
Dataset Summary
| Dataset | Unit | Size | Task | Metric | Dataset Split |
|---|---|---|---|---|---|
| TDC.Caco2_Wang | cm/s | 906 | Regression | MAE | Scaffold |
Leaderboard
| Rank | Model | Contact | Link | #Params | MAE |
|---|---|---|---|---|---|
| 1 | BaseBoosting | Andrew Li | GitHub, Paper | 365,713 | 0.285 ± 0.005 |
| 2 | XGBoost | Hao Tian | GitHub, Paper | 29 | 0.288 ± 0.011 |
| 3 | XGBoost | Andrew Li | GitHub, Paper | 12 | 0.289 ± 0.011 |
| 4 | RDKit2D + MLP (DeepPurpose) | Kexin Huang | GitHub, Paper | 633,409 | 0.393 ± 0.024 |
| 5 | AttentiveFP | Kexin Huang | GitHub, Paper | 300,806 | 0.401 ± 0.032 |
| 6 | CNN (DeepPurpose) | Kexin Huang | GitHub, Paper | 226,625 | 0.446 ± 0.036 |
| 7 | ContextPred | Kexin Huang | GitHub, Paper | 2,067,053 | 0.502 ± 0.036 |
| 8 | NeuralFP | Kexin Huang | GitHub, Paper | 480,193 | 0.530 ± 0.102 |
| 9 | AttrMasking | Kexin Huang | GitHub, Paper | 2,067,053 | 0.546 ± 0.052 |
| 10 | GCN | Kexin Huang | GitHub, Paper | 191,810 | 0.599 ± 0.104 |
| 11 | Morgan + MLP (DeepPurpose) | Kexin Huang | GitHub, Paper | 1,477,185 | 0.908 ± 0.060 |
: The lower the better.