Bayesian Approach to Uncertainty Quantification of Interatomic Models in OpenKIM Database

ORAL

Abstract

Interatomic models (IMs) are used in molecular modeling to predict material properties of interest. The development of a single IM can take anywhere from several months to years and relies on expert intuition, and yet these potentials are usually only valid for a particular application of interest. Extending existing IMs to new applications is an active area of research. Quantifying the uncertainty of an IM can tell us how much we can trust the predictions it makes. I will discuss two methods for analyzing uncertainty: Fisher Information Matrix, FIM, and Markov Chain Monte Carlo, MCMC. Using Monte Carlo methods, I sample from the posterior distribution of the parameters when trained on data. I demonstrate this method on Lennard-Jones and Morse potentials fit to triclinic crystal configurations from the OpenKIM database. In particular, IMs are often sloppy, i.e., have likelihood surfaces with long, narrow canyons and broad, flat plateaus. I will be comparing the benefits and drawbacks of the two methods.

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Authors

  • Kinamo Williams

    Brigham Young University

  • Barry Ritchie

    University of New Mexico, Ion Linac Systems, Tech-X Corporation, Los Alamos National Laboratory, Ronald Reagan UCLA Medical Center, Brigham Young University, Brigham Young University - Provo, United States Air Force Academy, university of Michigan, SISSA, Trieste, Stanford University, Worcester Polytechnic Institute, Grinnell College, Department of Physics, Arizona State University, Brookhaven National Laboratory, University of Southern California, Argonne National Laboratory, Department of Electrical and Computer Engineering, University of New Mexico, Department of Electrical and Computer Engineering and Department of Mechanical Engineering, University of New Mexico, Lock Haven University, Illinois State University, Department of Physics, Utah State University, Logan, Utah, 84322, Department of Physics, New Mexico State University, Las Cruces, New Mexico 88003, USA, Department of Materials, Devices, and Energy Technologies, Sandia National Laboratories, Albuquerque, New Mexico 87185, USA, Kyoto University, University of Guadalajara, University of Florida, Embry-Riddle Aeronautical University, Air Force Research Laboratory, Space Vehicles Directorate, Assurance Technology Corporation, Carlisle, MA, Georgia Tech Research Institute, Atlanta, GA, Utah State University, Georgia Institute of Technology, University of Tennessee, Knoxville, Arizona State University, Department of Physics, United States Air Force Academy, 80840 USAFA, CO, USA, Shaffer Consulting Inc, Max Planck Institute for Astrophysics, Harvard University, Max Planck Institute for Gravitational Physics, Albert Einstein Institute, ASU

  • Barry Ritchie

    University of New Mexico, Ion Linac Systems, Tech-X Corporation, Los Alamos National Laboratory, Ronald Reagan UCLA Medical Center, Brigham Young University, Brigham Young University - Provo, United States Air Force Academy, university of Michigan, SISSA, Trieste, Stanford University, Worcester Polytechnic Institute, Grinnell College, Department of Physics, Arizona State University, Brookhaven National Laboratory, University of Southern California, Argonne National Laboratory, Department of Electrical and Computer Engineering, University of New Mexico, Department of Electrical and Computer Engineering and Department of Mechanical Engineering, University of New Mexico, Lock Haven University, Illinois State University, Department of Physics, Utah State University, Logan, Utah, 84322, Department of Physics, New Mexico State University, Las Cruces, New Mexico 88003, USA, Department of Materials, Devices, and Energy Technologies, Sandia National Laboratories, Albuquerque, New Mexico 87185, USA, Kyoto University, University of Guadalajara, University of Florida, Embry-Riddle Aeronautical University, Air Force Research Laboratory, Space Vehicles Directorate, Assurance Technology Corporation, Carlisle, MA, Georgia Tech Research Institute, Atlanta, GA, Utah State University, Georgia Institute of Technology, University of Tennessee, Knoxville, Arizona State University, Department of Physics, United States Air Force Academy, 80840 USAFA, CO, USA, Shaffer Consulting Inc, Max Planck Institute for Astrophysics, Harvard University, Max Planck Institute for Gravitational Physics, Albert Einstein Institute, ASU

  • Barry Ritchie

    University of New Mexico, Ion Linac Systems, Tech-X Corporation, Los Alamos National Laboratory, Ronald Reagan UCLA Medical Center, Brigham Young University, Brigham Young University - Provo, United States Air Force Academy, university of Michigan, SISSA, Trieste, Stanford University, Worcester Polytechnic Institute, Grinnell College, Department of Physics, Arizona State University, Brookhaven National Laboratory, University of Southern California, Argonne National Laboratory, Department of Electrical and Computer Engineering, University of New Mexico, Department of Electrical and Computer Engineering and Department of Mechanical Engineering, University of New Mexico, Lock Haven University, Illinois State University, Department of Physics, Utah State University, Logan, Utah, 84322, Department of Physics, New Mexico State University, Las Cruces, New Mexico 88003, USA, Department of Materials, Devices, and Energy Technologies, Sandia National Laboratories, Albuquerque, New Mexico 87185, USA, Kyoto University, University of Guadalajara, University of Florida, Embry-Riddle Aeronautical University, Air Force Research Laboratory, Space Vehicles Directorate, Assurance Technology Corporation, Carlisle, MA, Georgia Tech Research Institute, Atlanta, GA, Utah State University, Georgia Institute of Technology, University of Tennessee, Knoxville, Arizona State University, Department of Physics, United States Air Force Academy, 80840 USAFA, CO, USA, Shaffer Consulting Inc, Max Planck Institute for Astrophysics, Harvard University, Max Planck Institute for Gravitational Physics, Albert Einstein Institute, ASU