TDC.CYP3A4_Substrate_CarbonMangels
Leaderboard
Dataset Summary
Dataset | Unit | Size | Task | Metric | Dataset Split |
---|---|---|---|---|---|
TDC.CYP3A4_Substrate_CarbonMangels | % | 667 | Binary | AUROC | Scaffold |
Leaderboard
Rank | Model | Contact | Link | #Params | AUROC |
---|---|---|---|---|---|
1 | CFA | Nan Jiang | GitHub, Paper | N/A | 0.667 ± 0.019 |
2 | CNN (DeepPurpose) | Kexin Huang | GitHub, Paper | 226,625 | 0.662 ± 0.031 |
3 | MapLight | Jim Notwell | GitHub, Paper | N/A | 0.650 ± 0.006 |
4 | MapLight + GNN | Jim Notwell | GitHub, Paper | N/A | 0.647 ± 0.008 |
5 | SimGCN | Suman Kalyan Bera | GitHub, Paper | 1,103,000 | 0.640 ± 0.016 |
6 | RDKit2D + MLP (DeepPurpose) | Kexin Huang | GitHub, Paper | 633,409 | 0.639 ± 0.012 |
7 | Morgan + MLP (DeepPurpose) | Kexin Huang | GitHub, Paper | 1,477,185 | 0.633 ± 0.013 |
8 | ZairaChem | Gemma Turon | GitHub, Paper | N/A | 0.630 ± 0.008 |
9 | Euclia ML model | Euclia | GitHub, Paper | 50 | 0.629 ± 0.027 |
10 | Chemprop-RDKit | Kyle Swanson | GitHub, Paper | N/A | 0.619 ± 0.030 |
11 | ContextPred | Kexin Huang | GitHub, Paper | 2,067,053 | 0.609 ± 0.025 |
12 | Basic ML | Nilavo Boral | GitHub, Paper | N/A | 0.605 ± 0.000 |
13 | Chemprop | Kyle Swanson | GitHub, Paper | N/A | 0.596 ± 0.018 |
14 | GCN | Kexin Huang | GitHub, Paper | 191,810 | 0.590 ± 0.023 |
15 | AttrMasking | Kexin Huang | GitHub, Paper | 2,067,053 | 0.582 ± 0.021 |
16 | NeuralFP | Kexin Huang | GitHub, Paper | 480,193 | 0.578 ± 0.020 |
17 | AttentiveFP | Kexin Huang | GitHub, Paper | 300,806 | 0.576 ± 0.025 |
: The higher the better.