Transition1x - a dataset for building generalizable reactive machine learning potentials

Machine Learning (ML) models have, in contrast to their usefulness in molecular dynamics studies, had limited success as surrogate potentials for reaction barrier search. This is primarily because available datasets for training ML models on small molecular systems almost exclusively contain configu...

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Detalles Bibliográficos
Autores principales: Schreiner, Mathias, Bhowmik, Arghya, Vegge, Tejs, Busk, Jonas, Winther, Ole
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
Materias:
Data Descriptor
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9789978/
https://www.ncbi.nlm.nih.gov/pubmed/36566281
http://dx.doi.org/10.1038/s41597-022-01870-w

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9789978/
https://www.ncbi.nlm.nih.gov/pubmed/36566281
http://dx.doi.org/10.1038/s41597-022-01870-w

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