TDC.CYP2C9_Veith Leaderboard

Dataset Summary

Dataset Unit Size Task Metric Dataset Split
TDC.CYP2C9_Veith % 12,092 Binary AUPRC Scaffold

Leaderboard

Rank Model Contact Link #Params AUPRC
1 MapLight + GNN Jim Notwell GitHub, Paper N/A 0.859 ± 0.001
2 ContextPred Kexin Huang GitHub, Paper 2,067,053 0.839 ± 0.003
3 AttrMasking Kexin Huang GitHub, Paper 2,067,053 0.829 ± 0.003
4 MiniMol Blazej Banaszewski GitHub, Paper N/A 0.823 ± 0.006
5 ADMETrix Rohit Singh Yadav GitHub, Paper N/A 0.789 ± 0.004
6 ZairaChem Gemma Turon GitHub, Paper N/A 0.786 ± 0.004
7 MapLight Jim Notwell GitHub, Paper N/A 0.783 ± 0.002
8 Chemprop-RDKit Kyle Swanson GitHub, Paper N/A 0.777 ± 0.003
9 ColorRefinement + Weighted Ensemble LGBM Parker Burchett GitHub, Paper 68 0.767 ± 0.003
10 DeepMol (AutoML) DeepMol team GitHub, Paper N/A 0.758 ± 0.002
11 Chemprop Kyle Swanson GitHub, Paper N/A 0.754 ± 0.002
12 CFA Nan Jiang GitHub, Paper N/A 0.751 ± 0.006
13 AttentiveFP Kexin Huang GitHub, Paper 300,806 0.749 ± 0.004
14 RDKit2D + MLP (DeepPurpose) Kexin Huang GitHub, Paper 633,409 0.742 ± 0.006
15 NeuralFP Kexin Huang GitHub, Paper 480,193 0.739 ± 0.010
16 GCN Kexin Huang GitHub, Paper 191,810 0.735 ± 0.004
17 Morgan + MLP (DeepPurpose) Kexin Huang GitHub, Paper 1,477,185 0.715 ± 0.004
18 CNN (DeepPurpose) Kexin Huang GitHub, Paper 226,625 0.713 ± 0.006
19 Basic ML Nilavo Boral GitHub, Paper N/A 0.556 ± 0.000
20 Euclia ML model Euclia GitHub, Paper 50 0.536 ± 0.003

: The higher the better.