TDC.CYP2C9_Substrate_CarbonMangels Leaderboard

Dataset Summary

Dataset Unit Size Task Metric Dataset Split
TDC.CYP2C9_Substrate_CarbonMangels % 666 Binary AUPRC Scaffold

Leaderboard

Rank Model Contact Link #Params AUPRC
1 Random Forest Andrew Li GitHub, Paper 9 0.437 ± 0.022
2 SimGCN Suman Kalyan Bera GitHub, Paper 1,103,000 0.433 ± 0.017
3 BaseBoosting Andrew Li GitHub, Paper 27 0.419 ± 0.007
4 XGBoost Hao Tian GitHub, Paper 29 0.387 ± 0.018
5 Morgan + MLP (DeepPurpose) Kexin Huang GitHub, Paper 1,477,185 0.380 ± 0.015
6 AttentiveFP Kexin Huang GitHub, Paper 300,806 0.375 ± 0.032
7 CNN (DeepPurpose) Kexin Huang GitHub, Paper 226,625 0.367 ± 0.059
8 RDKit2D + MLP (DeepPurpose) Kexin Huang GitHub, Paper 633,409 0.360 ± 0.040
9 NeuralFP Kexin Huang GitHub, Paper 480,193 0.359 ± 0.059
10 GCN Kexin Huang GitHub, Paper 191,810 0.344 ± 0.051

: The higher the better.