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 AttentiveFP Kexin Huang GitHub, Paper 300,806 0.776 ± 0.008
2 RDKit2D + MLP (DeepPurpose) Kexin Huang GitHub, Paper 633,409 0.827 ± 0.047
3 GCN Kexin Huang GitHub, Paper 191,810 0.907 ± 0.020
4 NeuralFP Kexin Huang GitHub, Paper 480,193 0.947 ± 0.016
5 CNN (DeepPurpose) Kexin Huang GitHub, Paper 226,625 1.023 ± 0.023
6 AttrMasking Kexin Huang GitHub, Paper 2,067,053 1.026 ± 0.020
7 ContextPred Kexin Huang GitHub, Paper 2,067,053 1.040 ± 0.045
8 Morgan + MLP (DeepPurpose) Kexin Huang GitHub, Paper 1,477,185 1.203 ± 0.019

: The lower the better.