TDC.BBB_Martins Leaderboard

Dataset Summary

Dataset Unit Size Task Metric Dataset Split
TDC.BBB_Martins % 1,975 Binary AUROC Scaffold

Leaderboard

Rank Model Contact Link #Params AUROC
1 XGBoost Hao Tian GitHub, Paper 29 0.907 ± 0.002
2 SimGCN Suman Kalyan Bera GitHub, Paper 1,103,000 0.901 ± 0.007
3 ContextPred Kexin Huang GitHub, Paper 2,067,053 0.897 ± 0.004
4 AttrMasking Kexin Huang GitHub, Paper 2,067,053 0.892 ± 0.012
5 RDKit2D + MLP (DeepPurpose) Kexin Huang GitHub, Paper 633,409 0.889 ± 0.016
6 AttentiveFP Kexin Huang GitHub, Paper 300,806 0.855 ± 0.011
7 GCN Kexin Huang GitHub, Paper 191,810 0.842 ± 0.016
8 NeuralFP Kexin Huang GitHub, Paper 480,193 0.836 ± 0.009
9 Morgan + MLP (DeepPurpose) Kexin Huang GitHub, Paper 1,477,185 0.823 ± 0.015
10 CNN (DeepPurpose) Kexin Huang GitHub, Paper 226,625 0.781 ± 0.030

: The higher the better.