Extreme Gradient Boosting Combined with Conformal Predictors for Informative Solubility Estimation

Extreme Gradient Boosting Combined with Conformal Predictors for Informative Solubility Estimation

We used the extreme gradient boosting (XGB) algorithm to predict the experimental solubility of chemical compounds in water and organic solvents and to select significant molecular descriptors. The accuracy of prediction of our forward stepwise top-importance XGB (FSTI-XGB) on curated solubility dat...

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Bibliographic Details
Main Authors: Ozren Jovic, Rabah Mouras
Format: Article
Language:English
Published: MDPI AG 2023-12-01
Series:Molecules
Subjects:
solubility
machine learning
extreme gradient boosting
variable selection
conformal predictor
prediction interval
Online Access:https://www.mdpi.com/1420-3049/29/1/19

Internet

https://www.mdpi.com/1420-3049/29/1/19

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