Journal of computational chemistry
Atomic Charges via Gradient Boosting: Development and Application for Solvation Energies in Organic Solvents.
Sergei F Vyboishchikov
Published: 202610.1002/jcc.70310
Abstract
A gradient-boosting based atomic-charge scheme, BoostCha, is introduced. The BoostCha model operates in three steps: it first predicts pseudo-charges for individual atoms based on their local environments, represented by three-dimensional descriptors…
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