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A transferable active-learning strategy for reactive molecular force fields

Predictive molecular simulations require fast, accurate and reactive interatomic potentials. Machine learning offers a promising approach to construct such potentials by fitting energies and forces to high-level quantum-mechanical data, but doing so typically requires considerable human intervention...

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Detalles Bibliográficos
Autores principales: Young, Tom A., Johnston-Wood, Tristan, Deringer, Volker L., Duarte, Fernanda
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8372546/
https://www.ncbi.nlm.nih.gov/pubmed/34476072
http://dx.doi.org/10.1039/d1sc01825f