TDC.Lipophilicity_AstraZeneca Leaderboard
Dataset Summary
| Dataset | Unit | Size | Task | Metric | Dataset Split |
|---|---|---|---|---|---|
| TDC.Lipophilicity_AstraZeneca | log-ratio | 4,200 | Regression | MAE | Scaffold |
Leaderboard
| Rank | Model | Contact | Link | #Params | MAE |
|---|---|---|---|---|---|
| 1 | XGBoost | Hao Tian | GitHub, Paper | 29 | 0.533 ± 0.005 |
| 2 | ContextPred | Kexin Huang | GitHub, Paper | 2,067,053 | 0.535 ± 0.012 |
| 3 | GCN | Kexin Huang | GitHub, Paper | 191,810 | 0.541 ± 0.011 |
| 4 | AttrMasking | Kexin Huang | GitHub, Paper | 2,067,053 | 0.547 ± 0.024 |
| 5 | NeuralFP | Kexin Huang | GitHub, Paper | 480,193 | 0.563 ± 0.023 |
| 6 | AttentiveFP | Kexin Huang | GitHub, Paper | 300,806 | 0.572 ± 0.007 |
| 7 | RDKit2D + MLP (DeepPurpose) | Kexin Huang | GitHub, Paper | 633,409 | 0.574 ± 0.017 |
| 8 | Morgan + MLP (DeepPurpose) | Kexin Huang | GitHub, Paper | 1,477,185 | 0.701 ± 0.009 |
| 9 | CNN (DeepPurpose) | Kexin Huang | GitHub, Paper | 226,625 | 0.743 ± 0.020 |
: The lower the better.