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 0.762 ± 0.020
2 AttentiveFP Kexin Huang GitHub, Paper 300,806 0.776 ± 0.008
3 Chemprop Kyle Swanson GitHub, Paper N/A 0.818 ± 0.010
4 RDKit2D + MLP (DeepPurpose) Kexin Huang GitHub, Paper 633,409 0.827 ± 0.047
5 Basic ML Nilavo Boral GitHub, Paper N/A 0.828 ± 0.002
6 GCN Kexin Huang GitHub, Paper 191,810 0.907 ± 0.020
7 NeuralFP Kexin Huang GitHub, Paper 480,193 0.947 ± 0.016
8 CNN (DeepPurpose) Kexin Huang GitHub, Paper 226,625 1.023 ± 0.023
9 AttrMasking Kexin Huang GitHub, Paper 2,067,053 1.026 ± 0.020
10 ContextPred Kexin Huang GitHub, Paper 2,067,053 1.040 ± 0.045
11 Euclia ML model Euclia GitHub, Paper 50 1.076 ± 0.016
12 Morgan + MLP (DeepPurpose) Kexin Huang GitHub, Paper 1,477,185 1.203 ± 0.019

: The lower the better.