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 ZairaChem Gemma Turon GitHub, Paper N/A 0.441 ± 0.033
2 MapLight + GNN Jim Notwell GitHub, Paper N/A 0.437 ± 0.008
3 Random Forest Andrew Li GitHub, Paper 9 0.437 ± 0.022
4 SimGCN Suman Kalyan Bera GitHub, Paper 1,103,000 0.433 ± 0.017
5 MapLight Jim Notwell GitHub, Paper N/A 0.415 ± 0.008
6 Chemprop-RDKit Kyle Swanson GitHub, Paper N/A 0.400 ± 0.008
7 ContextPred Kexin Huang GitHub, Paper 2,067,053 0.392 ± 0.026
8 Chemprop Kyle Swanson GitHub, Paper N/A 0.382 ± 0.019
9 AttrMasking Kexin Huang GitHub, Paper 2,067,053 0.381 ± 0.045
10 Morgan + MLP (DeepPurpose) Kexin Huang GitHub, Paper 1,477,185 0.380 ± 0.015
11 AttentiveFP Kexin Huang GitHub, Paper 300,806 0.375 ± 0.032
12 CNN (DeepPurpose) Kexin Huang GitHub, Paper 226,625 0.367 ± 0.059
13 RDKit2D + MLP (DeepPurpose) Kexin Huang GitHub, Paper 633,409 0.360 ± 0.040
14 NeuralFP Kexin Huang GitHub, Paper 480,193 0.359 ± 0.059
15 Euclia ML model Euclia GitHub, Paper 50 0.347 ± 0.018
16 GCN Kexin Huang GitHub, Paper 191,810 0.344 ± 0.051
17 Basic ML Nilavo Boral GitHub, Paper N/A 0.281 ± 0.000

: The higher the better.