103 citations · 128 across the 4 of their papers we have counts for
4 papers
Extending OpenKIM with an Uncertainty Quantification Toolkit for Molecular Modeling
Yonatan Kurniawan, Cody L. Petrie, Mark K. Transtrum +4
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…
Bayesian, frequentist, and information geometric approaches to parametric uncertainty quantification of classical empirical interatomic potentials
Yonatan Kurniawan, Cody L. Petrie, Kinamo J. Williams +5
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…
The supremum principle selects simple, transferable models
Cody Petrie, Christian Anderson, Casie Maekawa +2
We consider how mathematical models enable predictions for conditions that are qualitatively different from the training data. We propose techniques based on information topology t…
Auxiliary field diffusion Monte Carlo calculations of light and medium-mass nuclei with local chiral interactions
D. Lonardoni, S. Gandolfi, J. E. Lynn +4
Quantum Monte Carlo methods have recently been employed to study properties of nuclei and infinite matter using local chiral effective field theory interactions. In this work, we p…