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...

Olles dieđut

Bibliográfalaš dieđut
Váldodahkkit: Ozren Jovic, Rabah Mouras
Materiálatiipa: Artihkal
Giella:English
Almmustuhtton: MDPI AG 2023-12-01
Ráidu:Molecules
Fáttát:
solubility
machine learning
extreme gradient boosting
variable selection
conformal predictor
prediction interval
Liŋkkat:https://www.mdpi.com/1420-3049/29/1/19

Interneahtta

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

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