TDC.hERG Leaderboard

Dataset Summary

Dataset Unit Size Task Metric Dataset Split
TDC.hERG % 648 Binary AUROC Scaffold

Leaderboard

Rank Model Contact Link #Params AUROC
1 MapLight + GNN Jim Notwell GitHub, Paper N/A 0.880 ± 0.002
2 SimGCN Suman Kalyan Bera GitHub, Paper 1,103,000 0.874 ± 0.014
3 MapLight Jim Notwell GitHub, Paper N/A 0.871 ± 0.004
4 ZairaChem Gemma Turon GitHub, Paper N/A 0.856 ± 0.009
5 RDKit2D + MLP (DeepPurpose) Kexin Huang GitHub, Paper 633,409 0.841 ± 0.020
6 Chemprop-RDKit Kyle Swanson GitHub, Paper N/A 0.840 ± 0.007
7 AttentiveFP Kexin Huang GitHub, Paper 300,806 0.825 ± 0.007
8 AttrMasking Kexin Huang GitHub, Paper 2,067,053 0.778 ± 0.046
9 ContextPred Kexin Huang GitHub, Paper 2,067,053 0.756 ± 0.023
10 CNN (DeepPurpose) Kexin Huang GitHub, Paper 226,625 0.754 ± 0.037
11 Euclia ML model Euclia GitHub, Paper 50 0.749 ± 0.032
12 GCN Kexin Huang GitHub, Paper 191,810 0.738 ± 0.038
13 Morgan + MLP (DeepPurpose) Kexin Huang GitHub, Paper 1,477,185 0.736 ± 0.023
14 NeuralFP Kexin Huang GitHub, Paper 480,193 0.722 ± 0.034
15 Chemprop Kyle Swanson GitHub, Paper N/A 0.721 ± 0.045
16 Basic ML Nilavo Boral GitHub, Paper N/A 0.715 ± 0.011

: The higher the better.