Table 5 Root-Mean Squared Error (RMSE) of the RF, MPNN and GSE through 10-fold CV on AqSolDBc & AqSolDB. Colors are ranged from green (low RMSE) to red (high RMSE).

From: Will we ever be able to accurately predict solubility?

Dataset

RF

RF

MPNN

GSE (Eq. 1)

MOE2D

ISIDA

ChemProp

AqSolDBc

0.78

0.91

0.79

1.86

AqSolDB

0.86

0.99

0.89

2.05

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