TDC.Half_Life_Obach Leaderboard
Dataset Summary
| Dataset | Unit | Size | Task | Metric | Dataset Split |
|---|---|---|---|---|---|
| TDC.Half_Life_Obach | hr | 667 | Regression | Spearman | Scaffold |
Leaderboard
| Rank | Model | Contact | Link | #Params | Spearman |
|---|---|---|---|---|---|
| 1 | BaseBoosting | Andrew Li | GitHub, Paper | 40 | 0.416 ± 0.009 |
| 2 | XGBoost | Hao Tian | GitHub, Paper | 29 | 0.396 ± 0.027 |
| 3 | SimGCN | Suman Kalyan Bera | GitHub, Paper | 1,103,000 | 0.392 ± 0.065 |
| 4 | Morgan + MLP (DeepPurpose) | Kexin Huang | GitHub, Paper | 1,477,185 | 0.329 ± 0.083 |
| 5 | GCN | Kexin Huang | GitHub, Paper | 191,810 | 0.239 ± 0.100 |
| 6 | RDKit2D + MLP (DeepPurpose) | Kexin Huang | GitHub, Paper | 633,409 | 0.184 ± 0.111 |
| 7 | NeuralFP | Kexin Huang | GitHub, Paper | 480,193 | 0.177 ± 0.165 |
| 8 | AttrMasking | Kexin Huang | GitHub, Paper | 2,067,053 | 0.151 ± 0.068 |
| 9 | ContextPred | Kexin Huang | GitHub, Paper | 2,067,053 | 0.129 ± 0.114 |
| 10 | AttentiveFP | Kexin Huang | GitHub, Paper | 300,806 | 0.085 ± 0.068 |
| 11 | CNN (DeepPurpose) | Kexin Huang | GitHub, Paper | 226,625 | 0.038 ± 0.138 |
: The higher the better.