TDC.Solubility_AqSolDB
Leaderboard
Dataset Summary
Dataset | Unit | Size | Task | Metric | Dataset Split |
---|---|---|---|---|---|
TDC.Solubility_AqSolDB | log mol/L | 9,982 | Regression | MAE | Scaffold |
Leaderboard
Rank | Model | Contact | Link | #Params | MAE |
---|---|---|---|---|---|
1 | MiniMol | Blazej Banaszewski | GitHub, Paper | N/A | 0.741 ± 0.013 |
2 | Chemprop-RDKit | Kyle Swanson | GitHub, Paper | N/A | 0.761 ± 0.025 |
3 | DeepMol (AutoML) | DeepMol team | GitHub, Paper | N/A | 0.775 ± 0.006 |
4 | AttentiveFP | Kexin Huang | GitHub, Paper | 300,806 | 0.776 ± 0.008 |
5 | MapLight + GNN | Jim Notwell | GitHub, Paper | N/A | 0.789 ± 0.003 |
6 | MapLight | Jim Notwell | GitHub, Paper | N/A | 0.792 ± 0.002 |
7 | CMPNN | Devansh Amin | GitHub, Paper | N/A | 0.796 ± 0.038 |
8 | RDKit2D + MLP (DeepPurpose) | Kexin Huang | GitHub, Paper | 633,409 | 0.827 ± 0.047 |
9 | Basic ML | Nilavo Boral | GitHub, Paper | N/A | 0.828 ± 0.002 |
10 | Chemprop | Kyle Swanson | GitHub, Paper | N/A | 0.829 ± 0.022 |
11 | GCN | Kexin Huang | GitHub, Paper | 191,810 | 0.907 ± 0.020 |
12 | CFA | Nan Jiang | GitHub, Paper | N/A | 0.939 ± 0.030 |
13 | NeuralFP | Kexin Huang | GitHub, Paper | 480,193 | 0.947 ± 0.016 |
14 | CNN (DeepPurpose) | Kexin Huang | GitHub, Paper | 226,625 | 1.023 ± 0.023 |
15 | AttrMasking | Kexin Huang | GitHub, Paper | 2,067,053 | 1.026 ± 0.020 |
16 | ContextPred | Kexin Huang | GitHub, Paper | 2,067,053 | 1.040 ± 0.045 |
17 | Euclia ML model | Euclia | GitHub, Paper | 50 | 1.076 ± 0.016 |
18 | Morgan + MLP (DeepPurpose) | Kexin Huang | GitHub, Paper | 1,477,185 | 1.203 ± 0.019 |
: The lower the better.