Gaussian Process Regression Models for Predicting Atomic Energies and Multipole Moments

[Image: see text] Developing a force field is a difficult task because its design is typically pulled in opposite directions by speed and accuracy. FFLUX breaks this trend by utilizing Gaussian process regression (GPR) to predict, at ab initio accuracy, atomic energies and multipole moments as obtai...

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Detalles Bibliográficos
Autores principales: Burn, Matthew J., Popelier, Paul L. A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9979601/
https://www.ncbi.nlm.nih.gov/pubmed/36757024
http://dx.doi.org/10.1021/acs.jctc.2c00731

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9979601/
https://www.ncbi.nlm.nih.gov/pubmed/36757024
http://dx.doi.org/10.1021/acs.jctc.2c00731

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