Výsledky vyhledávání - "Kurniawan, Yonatan"

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Extending OpenKIM with an Uncertainty Quantification Toolkit for Molecular Modeling

Autor: Kurniawan, Yonatan, Petrie, Cody L., Transtrum, Mark K., Tadmor, Ellad B., Elliott, Ryan S., Karls, Daniel S., Wen, Mingjian

Atomistic simulations are an important tool in materials modeling. Interatomic potentials (IPs) are at the heart of such molecular models, and the accuracy of a model's predictions depends strongly on the choice of IP. Uncertainty quantification (UQ)

Externí odkaz: http://arxiv.org/abs/2206.00578

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Bayesian, frequentist, and information geometric approaches to parametric uncertainty quantification of classical empirical interatomic potentials

Autor: Kurniawan, Yonatan, Petrie, Cody L., Williams, Kinamo J., Transtrum, Mark K., Tadmor, Ellad B., Elliott, Ryan S., Karls, Daniel S., Wen, Mingjian

Publikováno v: J. Chem. Phys. 156, 214103 (2022)

In this paper, we consider the problem of quantifying parametric uncertainty in classical empirical interatomic potentials (IPs) using both Bayesian (Markov Chain Monte Carlo) and frequentist (profile likelihood) methods. We interface these tools wit

Externí odkaz: http://arxiv.org/abs/2112.10851

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Akademický článek

Bayesian, frequentist, and information geometric approaches to parametric uncertainty quantification of classical empirical interatomic potentials.

Autor: Kurniawan, Yonatan, Petrie, Cody L., Williams Jr., Kinamo J., Transtrum, Mark K., Tadmor, Ellad B., Elliott, Ryan S., Karls, Daniel S., Wen, Mingjian

Publikováno v: Journal of Chemical Physics; 6/7/2022, Vol. 156 Issue 21, p1-21, 21p

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Akademický článek

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Dissertation/ Thesis

Bayesian, Frequentist, and Information Geometry Approaches to Parametric Uncertainty Quantification of Classical Empirical Interatomic Potentials

Autor: Kurniawan, Yonatan

Publikováno v: Theses and Dissertations.

Uncertainty quantification (UQ) is an increasingly important part of materials modeling. In this paper, we consider the problem of quantifying parametric uncertainty in classical empirical interatomic potentials (IPs). Previous work based on local se

Externí odkaz: https://scholarsarchive.byu.edu/etd/9819
https://scholarsarchive.byu.edu/cgi/viewcontent.cgi?article=10828&context=etd

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