TDC.CYP3A4_Substrate_CarbonMangels Leaderboard

Dataset Summary

Dataset Unit Size Task Metric Dataset Split
TDC.CYP3A4_Substrate_CarbonMangels % 667 Binary AUROC Scaffold

Leaderboard

Rank Model Contact Link #Params AUROC
1 CFA Nan Jiang GitHub, Paper N/A 0.667 ± 0.019
2 MiniMol Blazej Banaszewski GitHub, Paper N/A 0.663 ± 0.008
3 CNN (DeepPurpose) Kexin Huang GitHub, Paper 226,625 0.662 ± 0.031
4 DeepMol (AutoML) DeepMol team GitHub, Paper N/A 0.655 ± 0.003
5 MapLight Jim Notwell GitHub, Paper N/A 0.650 ± 0.006
6 MapLight + GNN Jim Notwell GitHub, Paper N/A 0.647 ± 0.008
7 SimGCN Suman Kalyan Bera GitHub, Paper 1,103,000 0.640 ± 0.016
8 RDKit2D + MLP (DeepPurpose) Kexin Huang GitHub, Paper 633,409 0.639 ± 0.012
9 Morgan + MLP (DeepPurpose) Kexin Huang GitHub, Paper 1,477,185 0.633 ± 0.013
10 ZairaChem Gemma Turon GitHub, Paper N/A 0.630 ± 0.008
11 Euclia ML model Euclia GitHub, Paper 50 0.629 ± 0.027
12 Chemprop-RDKit Kyle Swanson GitHub, Paper N/A 0.619 ± 0.030
13 ContextPred Kexin Huang GitHub, Paper 2,067,053 0.609 ± 0.025
14 Basic ML Nilavo Boral GitHub, Paper N/A 0.605 ± 0.000
15 Chemprop Kyle Swanson GitHub, Paper N/A 0.596 ± 0.018
16 GCN Kexin Huang GitHub, Paper 191,810 0.590 ± 0.023
17 AttrMasking Kexin Huang GitHub, Paper 2,067,053 0.582 ± 0.021
18 NeuralFP Kexin Huang GitHub, Paper 480,193 0.578 ± 0.020
19 AttentiveFP Kexin Huang GitHub, Paper 300,806 0.576 ± 0.025

: The higher the better.