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The\n                    <jats:italic>BoostCha<\/jats:italic>\n                    model operates in three steps: it first predicts pseudo\u2010charges for individual atoms based on their local environments, represented by three\u2010dimensional descriptors of Kocer\u2013Mason\u2013Erturk type, then refines these values using global molecular information, and finally restores the charge conservation. The\n                    <jats:italic>BoostCha<\/jats:italic>\n                    charges are employed as input features in two independent machine\u2010learning models for predicting solvation free energies in organic solvents:\n                    <jats:italic>ESE\u2010Boost<\/jats:italic>\n                    , a gradient\u2010boosting model, and\n                    <jats:italic>ESE\u2010ANN<\/jats:italic>\n                    , a dense artificial neural network. Both approaches yield strong predictive performance, with average root\u2010mean\u2010square errors of 0.49 and 0.52\u2009kcal\/mol, respectively. The methods demonstrate consistent performance across diverse solvent classes and are particularly accurate for alkanes, alcohols, ethers, esters, ketones, and aromatic and haloaromatic solvents.\n                  <\/jats:p>","DOI":"10.1002\/jcc.70310","type":"journal-article","created":{"date-parts":[[2026,1,16]],"date-time":"2026-01-16T05:49:06Z","timestamp":1768542546000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Atomic Charges via Gradient Boosting: Development and Application for Solvation Energies in Organic Solvents"],"prefix":"10.1002","volume":"47","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-1338-3437","authenticated-orcid":false,"given":"Sergei F.","family":"Vyboishchikov","sequence":"first","affiliation":[{"name":"Institut de Qu\u00edmica Computacional i Cat\u00e0lisi and Departament de Qu\u00edmica Universitat de Girona  Girona Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2026,1,15]]},"reference":[{"key":"e_1_2_8_2_1","first-page":"309","volume-title":"Essentials of Computational Chemistry: Theories and Models","author":"Cramer C. 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