TDC.Half_Life_Obach Leaderboard

Dataset Summary

Dataset Unit Size Task Metric Dataset Split
TDC.Half_Life_Obach hr 667 Regression Spearman Scaffold

Leaderboard

Rank Model Contact Link #Params Spearman
1 BaseBoosting Andrew Li GitHub, Paper 40 0.416 ± 0.009
2 XGBoost Hao Tian GitHub, Paper 29 0.396 ± 0.027
3 SimGCN Suman Kalyan Bera GitHub, Paper 1,103,000 0.392 ± 0.065
4 Morgan + MLP (DeepPurpose) Kexin Huang GitHub, Paper 1,477,185 0.329 ± 0.083
5 GCN Kexin Huang GitHub, Paper 191,810 0.239 ± 0.100
6 RDKit2D + MLP (DeepPurpose) Kexin Huang GitHub, Paper 633,409 0.184 ± 0.111
7 NeuralFP Kexin Huang GitHub, Paper 480,193 0.177 ± 0.165
8 AttrMasking Kexin Huang GitHub, Paper 2,067,053 0.151 ± 0.068
9 ContextPred Kexin Huang GitHub, Paper 2,067,053 0.129 ± 0.114
10 AttentiveFP Kexin Huang GitHub, Paper 300,806 0.085 ± 0.068
11 CNN (DeepPurpose) Kexin Huang GitHub, Paper 226,625 0.038 ± 0.138

: The higher the better.