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 MiniMol Blazej Banaszewski GitHub, Paper N/A 0.474 ± 0.025
2 ZairaChem Gemma Turon GitHub, Paper N/A 0.441 ± 0.033
3 MapLight + GNN Jim Notwell GitHub, Paper N/A 0.437 ± 0.008
4 Random Forest Andrew Li GitHub, Paper 9 0.437 ± 0.022
5 SimGCN Suman Kalyan Bera GitHub, Paper 1,103,000 0.433 ± 0.017
6 CFA Nan Jiang GitHub, Paper N/A 0.417 ± 0.010
7 DeepMol (AutoML) DeepMol team GitHub, Paper N/A 0.417 ± 0.005
8 MapLight Jim Notwell GitHub, Paper N/A 0.415 ± 0.008
9 Chemprop-RDKit Kyle Swanson GitHub, Paper N/A 0.400 ± 0.008
10 ContextPred Kexin Huang GitHub, Paper 2,067,053 0.392 ± 0.026
11 Chemprop Kyle Swanson GitHub, Paper N/A 0.382 ± 0.019
12 AttrMasking Kexin Huang GitHub, Paper 2,067,053 0.381 ± 0.045
13 Morgan + MLP (DeepPurpose) Kexin Huang GitHub, Paper 1,477,185 0.380 ± 0.015
14 AttentiveFP Kexin Huang GitHub, Paper 300,806 0.375 ± 0.032
15 CNN (DeepPurpose) Kexin Huang GitHub, Paper 226,625 0.367 ± 0.059
16 RDKit2D + MLP (DeepPurpose) Kexin Huang GitHub, Paper 633,409 0.360 ± 0.040
17 NeuralFP Kexin Huang GitHub, Paper 480,193 0.359 ± 0.059
18 Euclia ML model Euclia GitHub, Paper 50 0.347 ± 0.018
19 GCN Kexin Huang GitHub, Paper 191,810 0.344 ± 0.051
20 Basic ML Nilavo Boral GitHub, Paper N/A 0.281 ± 0.000

: The higher the better.