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 RDKit2D + MLP (DeepPurpose) Kexin Huang GitHub, Paper 633,409 0.672 ± 0.021
2 ContextPred Kexin Huang GitHub, Paper 2,067,053 0.671 ± 0.026
3 AttentiveFP Kexin Huang GitHub, Paper 300,806 0.632 ± 0.039
4 NeuralFP Kexin Huang GitHub, Paper 480,193 0.632 ± 0.036
5 CNN (DeepPurpose) Kexin Huang GitHub, Paper 226,625 0.613 ± 0.013
6 Morgan + MLP (DeepPurpose) Kexin Huang GitHub, Paper 1,477,185 0.581 ± 0.086
7 AttrMasking Kexin Huang GitHub, Paper 2,067,053 0.577 ± 0.087
8 GCN Kexin Huang GitHub, Paper 191,810 0.566 ± 0.115

: The higher the better.