TDC.DILI Leaderboard

Dataset Summary

Dataset Unit Size Task Metric Dataset Split
TDC.DILI % 475 Binary AUROC Scaffold

Leaderboard

Rank Model Contact Link #Params AUROC
1 MiniMol Blazej Banaszewski GitHub, Paper N/A 0.956 ± 0.006
2 ZairaChem Gemma Turon GitHub, Paper N/A 0.925 ± 0.005
3 AttrMasking Kexin Huang GitHub, Paper 2,067,053 0.919 ± 0.008
4 CFA Nan Jiang GitHub, Paper N/A 0.919 ± 0.014
5 MapLight + GNN Jim Notwell GitHub, Paper N/A 0.917 ± 0.005
6 SimGCN Suman Kalyan Bera GitHub, Paper 1,103,000 0.909 ± 0.011
7 ADMETrix Rohit Singh Yadav GitHub, Paper N/A 0.906 ± 0.016
8 Chemprop Kyle Swanson GitHub, Paper N/A 0.899 ± 0.008
9 Chemprop-RDKit Kyle Swanson GitHub, Paper N/A 0.887 ± 0.011
10 MapLight Jim Notwell GitHub, Paper N/A 0.887 ± 0.006
11 AttentiveFP Kexin Huang GitHub, Paper 300,806 0.886 ± 0.015
12 DeepMol (AutoML) DeepMol team GitHub, Paper N/A 0.885 ± 0.014
13 RDKit2D + MLP (DeepPurpose) Kexin Huang GitHub, Paper 633,409 0.875 ± 0.019
14 Euclia ML model Euclia GitHub, Paper 50 0.873 ± 0.024
15 ContextPred Kexin Huang GitHub, Paper 2,067,053 0.861 ± 0.018
16 GCN Kexin Huang GitHub, Paper 191,810 0.859 ± 0.033
17 NeuralFP Kexin Huang GitHub, Paper 480,193 0.851 ± 0.026
18 Morgan + MLP (DeepPurpose) Kexin Huang GitHub, Paper 1,477,185 0.832 ± 0.021
19 CNN (DeepPurpose) Kexin Huang GitHub, Paper 226,625 0.792 ± 0.016
20 Basic ML Nilavo Boral GitHub, Paper N/A 0.700 ± 0.000

: The higher the better.