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 | Euclia ML model | Euclia | GitHub, Paper | 50 | 0.547 ± 0.032 |
| 2 | Voting Regressor (KNN, SVM) | Euclia | GitHub, Paper | 5 | 0.544 ± 0.034 |
| 3 | Basic ML | Nilavo Boral | GitHub, Paper | N/A | 0.438 ± 0.011 |
| 4 | SimGCN | Suman Kalyan Bera | GitHub, Paper | 1,103,000 | 0.392 ± 0.065 |
| 5 | Morgan + MLP (DeepPurpose) | Kexin Huang | GitHub, Paper | 1,477,185 | 0.329 ± 0.083 |
| 6 | GCN | Kexin Huang | GitHub, Paper | 191,810 | 0.239 ± 0.100 |
| 7 | RDKit2D + MLP (DeepPurpose) | Kexin Huang | GitHub, Paper | 633,409 | 0.184 ± 0.111 |
| 8 | NeuralFP | Kexin Huang | GitHub, Paper | 480,193 | 0.177 ± 0.165 |
| 9 | AttrMasking | Kexin Huang | GitHub, Paper | 2,067,053 | 0.151 ± 0.068 |
| 10 | ContextPred | Kexin Huang | GitHub, Paper | 2,067,053 | 0.129 ± 0.114 |
| 11 | AttentiveFP | Kexin Huang | GitHub, Paper | 300,806 | 0.085 ± 0.068 |
| 12 | CNN (DeepPurpose) | Kexin Huang | GitHub, Paper | 226,625 | 0.038 ± 0.138 |
: The higher the better.