TDC.Clearance_Microsome_AZ Leaderboard

Dataset Summary

Dataset Unit Size Task Metric Dataset Split
TDC.Clearance_Microsome_AZ mL.min-1.g-1 1,102 Regression Spearman Scaffold

Leaderboard

Rank Model Contact Link #Params Spearman
1 SimGCN Suman Kalyan Bera GitHub, Paper 1,103,000 0.597 ± 0.025
2 XGBoost Hao Tian GitHub, Paper 29 0.588 ± 0.003
3 RDKit2D + MLP (DeepPurpose) Kexin Huang GitHub, Paper 633,409 0.586 ± 0.014
4 AttrMasking Kexin Huang GitHub, Paper 2,067,053 0.585 ± 0.034
5 ContextPred Kexin Huang GitHub, Paper 2,067,053 0.578 ± 0.007
6 GCN Kexin Huang GitHub, Paper 191,810 0.532 ± 0.033
7 NeuralFP Kexin Huang GitHub, Paper 480,193 0.529 ± 0.015
8 Morgan + MLP (DeepPurpose) Kexin Huang GitHub, Paper 1,477,185 0.492 ± 0.020
9 AttentiveFP Kexin Huang GitHub, Paper 300,806 0.365 ± 0.055
10 CNN (DeepPurpose) Kexin Huang GitHub, Paper 226,625 0.252 ± 0.116

: The higher the better.