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Table 2 Estimated linear and Random Forest model evaluation for aqueous solubility predictions in the Molecular-descriptors method

From: Prediction of organic compound aqueous solubility using machine learning: a comparison study of descriptor-based and fingerprints-based models

 

Training set

Test set

R2

RMSE

MAE

R2

RMSE

MAE

RF

0.98

0.25

0.16

0.88

0.64

0.41

MLR

0.80

0.82

0.61

0.80

0.82

0.62

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Journal of Cheminformatics

ISSN: 1758-2946

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