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 SimGCN Suman Kalyan Bera GitHub, Paper 1,103,000 0.874 ± 0.014
2 RDKit2D + MLP (DeepPurpose) Kexin Huang GitHub, Paper 633,409 0.841 ± 0.020
3 AttentiveFP Kexin Huang GitHub, Paper 300,806 0.825 ± 0.007
4 XGBoost Hao Tian GitHub, Paper 29 0.779 ± 0.010
5 AttrMasking Kexin Huang GitHub, Paper 2,067,053 0.778 ± 0.046
6 ContextPred Kexin Huang GitHub, Paper 2,067,053 0.756 ± 0.023
7 CNN (DeepPurpose) Kexin Huang GitHub, Paper 226,625 0.754 ± 0.037
8 GCN Kexin Huang GitHub, Paper 191,810 0.738 ± 0.038
9 Morgan + MLP (DeepPurpose) Kexin Huang GitHub, Paper 1,477,185 0.736 ± 0.023
10 NeuralFP Kexin Huang GitHub, Paper 480,193 0.722 ± 0.034

: The higher the better.