Diagnostics of Data-Driven Models: Uncertainty Quantification of PM7 Semi-Empirical Quantum Chemical Method

We report an evaluation of a semi-empirical quantum chemical method PM7 from the perspective of uncertainty quantification. Specifically, we apply Bound-to-Bound Data Collaboration, an uncertainty quantification framework, to characterize (a) variability of PM7 model parameter values consistent with...

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Detalles Bibliográficos
Autores principales: Oreluk, James, Liu, Zhenyuan, Hegde, Arun, Li, Wenyu, Packard, Andrew, Frenklach, Michael, Zubarev, Dmitry
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2018
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6125339/
https://www.ncbi.nlm.nih.gov/pubmed/30185953
http://dx.doi.org/10.1038/s41598-018-31677-y

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6125339/
https://www.ncbi.nlm.nih.gov/pubmed/30185953
http://dx.doi.org/10.1038/s41598-018-31677-y

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