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 MiniMol Blazej Banaszewski GitHub, Paper N/A 0.942 ± 0.002
2 MapLight + GNN Jim Notwell GitHub, Paper N/A 0.938 ± 0.002
3 ZairaChem Gemma Turon GitHub, Paper N/A 0.935 ± 0.006
4 MapLight Jim Notwell GitHub, Paper N/A 0.930 ± 0.002
5 SimGCN Suman Kalyan Bera GitHub, Paper 1,103,000 0.929 ± 0.010
6 AttrMasking Kexin Huang GitHub, Paper 2,067,053 0.929 ± 0.006
7 CFA Nan Jiang GitHub, Paper N/A 0.928 ± 0.008
8 ADMETrix Rohit Singh Yadav GitHub, Paper N/A 0.926 ± 0.008
9 ContextPred Kexin Huang GitHub, Paper 2,067,053 0.923 ± 0.005
10 DeepMol (AutoML) DeepMol team GitHub, Paper N/A 0.922 ± 0.000
11 RDKit2D + MLP (DeepPurpose) Kexin Huang GitHub, Paper 633,409 0.918 ± 0.007
12 CNN (DeepPurpose) Kexin Huang GitHub, Paper 226,625 0.908 ± 0.012
13 NeuralFP Kexin Huang GitHub, Paper 480,193 0.902 ± 0.020
14 GCN Kexin Huang GitHub, Paper 191,810 0.895 ± 0.021
15 AttentiveFP Kexin Huang GitHub, Paper 300,806 0.892 ± 0.012
16 Chemprop-RDKit Kyle Swanson GitHub, Paper N/A 0.886 ± 0.016
17 Morgan + MLP (DeepPurpose) Kexin Huang GitHub, Paper 1,477,185 0.880 ± 0.006
18 Chemprop Kyle Swanson GitHub, Paper N/A 0.860 ± 0.036
19 Euclia ML model Euclia GitHub, Paper 50 0.845 ± 0.003
20 Basic ML Nilavo Boral GitHub, Paper N/A 0.818 ± 0.000

: The higher the better.