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 CFA Nan Jiang GitHub, Paper N/A 0.875 ± 0.014
3 SimGCN Suman Kalyan Bera GitHub, Paper 1,103,000 0.874 ± 0.014
4 MapLight Jim Notwell GitHub, Paper N/A 0.871 ± 0.004
5 ZairaChem Gemma Turon GitHub, Paper N/A 0.856 ± 0.009
6 MiniMol Blazej Banaszewski GitHub, Paper N/A 0.846 ± 0.016
7 RDKit2D + MLP (DeepPurpose) Kexin Huang GitHub, Paper 633,409 0.841 ± 0.020
8 Chemprop-RDKit Kyle Swanson GitHub, Paper N/A 0.840 ± 0.007
9 ADMETrix Rohit Singh Yadav GitHub, Paper N/A 0.836 ± 0.025
10 AttentiveFP Kexin Huang GitHub, Paper 300,806 0.825 ± 0.007
11 AttrMasking Kexin Huang GitHub, Paper 2,067,053 0.778 ± 0.046
12 DeepMol (AutoML) DeepMol team GitHub, Paper N/A 0.763 ± 0.015
13 ContextPred Kexin Huang GitHub, Paper 2,067,053 0.756 ± 0.023
14 CNN (DeepPurpose) Kexin Huang GitHub, Paper 226,625 0.754 ± 0.037
15 Euclia ML model Euclia GitHub, Paper 50 0.749 ± 0.032
16 GCN Kexin Huang GitHub, Paper 191,810 0.738 ± 0.038
17 Morgan + MLP (DeepPurpose) Kexin Huang GitHub, Paper 1,477,185 0.736 ± 0.023
18 NeuralFP Kexin Huang GitHub, Paper 480,193 0.722 ± 0.034
19 Chemprop Kyle Swanson GitHub, Paper N/A 0.721 ± 0.045
20 Basic ML Nilavo Boral GitHub, Paper N/A 0.715 ± 0.011

: The higher the better.