TDC.Bioavailability_Ma Leaderboard

Dataset Summary

Dataset Unit Size Task Metric Dataset Split
TDC.Bioavailability_Ma % 640 Binary AUROC Scaffold

Leaderboard

Rank Model Contact Link #Params AUROC
1 SimGCN Suman Kalyan Bera GitHub, Paper 1,103,000 0.748 ± 0.033
2 BaseBoosting Andrew Li GitHub, Paper 27 0.736 ± 0.004
3 XGBoost Hao Tian GitHub, Paper 29 0.700 ± 0.010
4 RDKit2D + MLP (DeepPurpose) Kexin Huang GitHub, Paper 633,409 0.672 ± 0.021
5 ContextPred Kexin Huang GitHub, Paper 2,067,053 0.671 ± 0.026
6 AttentiveFP Kexin Huang GitHub, Paper 300,806 0.632 ± 0.039
7 NeuralFP Kexin Huang GitHub, Paper 480,193 0.632 ± 0.036
8 CNN (DeepPurpose) Kexin Huang GitHub, Paper 226,625 0.613 ± 0.013
9 Morgan + MLP (DeepPurpose) Kexin Huang GitHub, Paper 1,477,185 0.581 ± 0.086
10 AttrMasking Kexin Huang GitHub, Paper 2,067,053 0.577 ± 0.087
11 GCN Kexin Huang GitHub, Paper 191,810 0.566 ± 0.115

: The higher the better.