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Machine Learning with Physically Inspired Descriptors to Predict Solvation Free Energies of Neutral and Ionic Solutes in Aqueous and Nonaqueous Solvents
Beijing Normal Univ, Coll Chem, Key Lab Theoret & Computat Photochem, Minist Educ, Beijing 100875, Peoples R China..
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
Beijing Normal Univ, Coll Chem, Key Lab Theoret & Computat Photochem, Minist Educ, Beijing 100875, Peoples R China.;Yantai Jingshi Inst Mat Genome Engn, Yantai 265505, Shandong, Peoples R China..
Beijing Normal Univ, Coll Chem, Key Lab Theoret & Computat Photochem, Minist Educ, Beijing 100875, Peoples R China..ORCID iD: 0000-0002-1668-465X
2025 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 129, no 28, p. 7216-7227Article in journal (Refereed) Published
Abstract [en]

Solvation free energy is a key property for understanding various chemical processes such as ion solvation and phase transfer. The former corresponds to ionic solutes, while the latter is relevant to nonaqueous solvents. However, more attention has been paid to the prediction of the solvation free energies of neutral solutes in aqueous solvents. In the present work, we start from our published research (J. Phys. Chem. Lett. 2023, 14, 1877-1884), which was developed for predicting experimental hydration free energies of neutral solutes, and propose extensive machine learning models to predict solvation free energies of neutral and ionic solutes in aqueous and nonaqueous solvents. Two types of descriptors have been developed for solvents and ionic solutes. The former accounts for fundamental physical and chemical properties of solvents, and the latter is rationally designed based on thermodynamic cycles for the ion solvation process. Combined with our previously developed physically inspired descriptors, three machine learning predictors are built, achieving mean absolute errors of 0.44, 1.72, and 1.60 kcal/mol for neutral, anionic, and cationic solutes, respectively. Further analysis of the prediction performance and feature importance suggests the potential to improve prediction accuracy, especially for ionic solutes.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2025. Vol. 129, no 28, p. 7216-7227
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-566895DOI: 10.1021/acs.jpcb.5c01669ISI: 001526032100001PubMedID: 40627128OAI: oai:DiVA.org:uu-566895DiVA, id: diva2:2002398
Available from: 2025-09-30 Created: 2025-09-30 Last updated: 2025-09-30Bibliographically approved

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Zhang, Zhan-Yun

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