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 MapLight + GNN Jim Notwell GitHub, Paper N/A 0.742 ± 0.010
3 MapLight Jim Notwell GitHub, Paper N/A 0.730 ± 0.010
4 ZairaChem Gemma Turon GitHub, Paper N/A 0.706 ± 0.031
5 RDKit2D + MLP (DeepPurpose) Kexin Huang GitHub, Paper 633,409 0.672 ± 0.021
6 ContextPred Kexin Huang GitHub, Paper 2,067,053 0.671 ± 0.026
7 Chemprop-RDKit Kyle Swanson GitHub, Paper N/A 0.667 ± 0.068
8 AttentiveFP Kexin Huang GitHub, Paper 300,806 0.632 ± 0.039
9 NeuralFP Kexin Huang GitHub, Paper 480,193 0.632 ± 0.036
10 Euclia ML model Euclia GitHub, Paper 50 0.613 ± 0.015
11 CNN (DeepPurpose) Kexin Huang GitHub, Paper 226,625 0.613 ± 0.013
12 Chemprop Kyle Swanson GitHub, Paper N/A 0.581 ± 0.024
13 Morgan + MLP (DeepPurpose) Kexin Huang GitHub, Paper 1,477,185 0.581 ± 0.086
14 AttrMasking Kexin Huang GitHub, Paper 2,067,053 0.577 ± 0.087
15 GCN Kexin Huang GitHub, Paper 191,810 0.566 ± 0.115
16 Basic ML Nilavo Boral GitHub, Paper N/A 0.523 ± 0.011

: The higher the better.