TDC.Solubility_AqSolDB Leaderboard

Dataset Summary

Dataset Unit Size Task Metric Dataset Split
TDC.Solubility_AqSolDB log mol/L 9,982 Regression MAE Scaffold

Leaderboard

Rank Model Contact Link #Params MAE
1 Chemprop-RDKit Kyle Swanson GitHub, Paper N/A 0.761 ± 0.025
2 AttentiveFP Kexin Huang GitHub, Paper 300,806 0.776 ± 0.008
3 MapLight + GNN Jim Notwell GitHub, Paper N/A 0.789 ± 0.003
4 MapLight Jim Notwell GitHub, Paper N/A 0.792 ± 0.002
5 RDKit2D + MLP (DeepPurpose) Kexin Huang GitHub, Paper 633,409 0.827 ± 0.047
6 Basic ML Nilavo Boral GitHub, Paper N/A 0.828 ± 0.002
7 Chemprop Kyle Swanson GitHub, Paper N/A 0.829 ± 0.022
8 GCN Kexin Huang GitHub, Paper 191,810 0.907 ± 0.020
9 NeuralFP Kexin Huang GitHub, Paper 480,193 0.947 ± 0.016
10 CNN (DeepPurpose) Kexin Huang GitHub, Paper 226,625 1.023 ± 0.023
11 AttrMasking Kexin Huang GitHub, Paper 2,067,053 1.026 ± 0.020
12 ContextPred Kexin Huang GitHub, Paper 2,067,053 1.040 ± 0.045
13 Euclia ML model Euclia GitHub, Paper 50 1.076 ± 0.016
14 Morgan + MLP (DeepPurpose) Kexin Huang GitHub, Paper 1,477,185 1.203 ± 0.019

: The lower the better.