Emerging Trends in Molecular Dynamics Simulations and Machine Learning I

Presentations

• Generative and Reinforcement Learning assisted Material Design

  Invited

  March 3, 2020, 4:30 PM – March 3, 2020, 5:06 PM

  Presenters

  • Pankaj Rajak

    Argonne National Lab, LCF, Argonne National Laboratory

  Authors

  • Pankaj Rajak

    Argonne National Lab, LCF, Argonne National Laboratory

  View abstract →

• Unbiasing machine learning for molecular dynamics: emphasising out-of-equilibrium geometries using clustering

  ORAL

  March 3, 2020, 5:06 PM – March 3, 2020, 5:18 PM

  Presenters

  • Grégory Cordeiro Fonseca

    University of Luxembourg

  Authors

  • Grégory Cordeiro Fonseca

    University of Luxembourg

  • Igor Poltavskyi

    University of Luxembourg Limpertsberg, University of Luxembourg

  • Alexandre Tkatchenko

    Physics and Materials Science Reasearch Unit, University of Luxembourg, Physics and Materials Science Research Unit, University of Luxembourg, University of Luxembourg, University of Luxembourg Limpertsberg

  View abstract →

• Challenges in developing an extremely accurate many-body force field

  ORAL

  March 3, 2020, 5:18 PM – March 3, 2020, 5:30 PM

  Presenters

  • Elizabeth Decolvenaere

    D. E. Shaw Research

  Authors

  • Elizabeth Decolvenaere

    D. E. Shaw Research

  • Rian Cort Kormos

    D. E. Shaw Research

  • Alexander Donchev

    D. E. Shaw Research

  • John L Klepeis

    D. E. Shaw Research

  • David E. Shaw

    D. E. Shaw Research

  View abstract →

• Uncertainty quantification in molecular simulations with dropout neural network potentials

  ORAL

  March 3, 2020, 5:30 PM – March 3, 2020, 5:42 PM

  Presenters

  • Mingjian Wen

    University of California, Berkeley

  Authors

  • Mingjian Wen

    University of California, Berkeley

  • Ellad B. Tadmor

    University of Minnesota, Twin Cities

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• Improving Fidelity and Transferability of Machine-Learned Reactive Interatomic Models Through Active Learning

  ORAL

  March 3, 2020, 5:42 PM – March 3, 2020, 5:54 PM

  Presenters

  • Rebecca Lindsey

    Lawrence Livermore Natl Lab

  Authors

  • Rebecca Lindsey

    Lawrence Livermore Natl Lab

  • Laurence Fried

    Lawrence Livermore Natl Lab

  • Nir Goldman

    Lawrence Livermore Natl Lab

  • Sorin Bastea

    Lawrence Livermore Natl Lab

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• Uncertainty quantification of classical interatomic potentials in OpenKIM database

  ORAL

  March 3, 2020, 5:54 PM – March 3, 2020, 6:06 PM

  Presenters

  • Yonatan Kurniawan

    Brigham Young Univ - Provo

  Authors

  • Yonatan Kurniawan

    Brigham Young Univ - Provo

  • Cody Petrie

    Brigham Young Univ - Provo

  • Kinamo Jahali Williams

    Brigham Young Univ - Provo

  • Mark Transtrum

    Brigham Young Univ - Provo, Physics & Astronomy, Brigham Young University, Brigham Young University, Physics and Astronomy, Brigham Young University

  View abstract →

• Molecular dynamics density and viscosity simulations of alkanes

  ORAL

  March 3, 2020, 6:06 PM – March 3, 2020, 6:18 PM

  Presenters

  • Pavao Santak

    Univ of Cambridge

  Authors

  • Pavao Santak

    Univ of Cambridge

  • Gareth Conduit

    Univ of Cambridge

  View abstract →

• Study of the microstructure of amorphous silicon and its effect on Li transportation with neural network potential

  ORAL

  March 3, 2020, 6:18 PM – March 3, 2020, 6:30 PM

  Presenters

  • Wenwen Li

    AIST, National Institute of Advanced Industrial Science and Technology

  Authors

  • Wenwen Li

    AIST, National Institute of Advanced Industrial Science and Technology

  • Yasunobu Ando

    CD-FMat, AIST, AIST, National Institute of Advanced Industrial Science and Technology

  View abstract →

• Relative entropy indicates an ideal concentration for structure-based coarse graining of binary mixtures

  ORAL

  March 3, 2020, 6:30 PM – March 3, 2020, 6:42 PM

  Presenters

  • David Rosenberger

    Los Alamos National Laboratory

  Authors

  • David Rosenberger

    Los Alamos National Laboratory

  • Nico F. A. van der Vegt

    Chemistry, TU Darmstadt

  View abstract →

• Exploring, fitting, and characterizing the configuration space of materials with multiscale universal descriptors

  ORAL

  March 3, 2020, 6:42 PM – March 3, 2020, 6:54 PM

  Presenters

  • Noam Bernstein

    United States Naval Research Laboratory

  Authors

  • Noam Bernstein

    United States Naval Research Laboratory

  • Volker L Deringer

    Department of Chemistry, University of Oxford

  • Gábor Csányi

    Department of Engineering, University of Cambridge

  View abstract →

• Predictive Atomistic Simulations of Materials using SNAP Data-Driven Potentials

  ORAL

  March 3, 2020, 6:54 PM – March 3, 2020, 7:06 PM

  Presenters

  • Aidan Thompson

    Sandia National Laboratories, Computational Multiscale, Sandia National Laboratories

  Authors

  • Aidan Thompson

    Sandia National Laboratories, Computational Multiscale, Sandia National Laboratories

  • Mitchell Wood

    Sandia National Laboratories, Computational Multiscale, Sandia National Laboratories

  • Mary Alice Cusentino

    Sandia National Laboratories, Computational Multiscale, Sandia National Laboratories

  • Julien Tranchida

    Sandia National Laboratories, Computational Multiscale, Sandia National Laboratories

  • Nicholas Lubbers

    Computer, Computational and Statistical Sciences, Information Sciences, Los Alamos National Laboratory, Computer Computational Statistical Sciences, Los Alamos National Laboratory

  • Stan Moore

    Computational Multiscale, Sandia National Laboratories

  • Rahul Gayatri

    Application Performance, NERSC, Lawrence Berkeley National Laboratory

  View abstract →

• Accurate and Data-Efficient Machine Learning Force Fields for Periodic Systems

  ORAL

  March 3, 2020, 7:06 PM – March 3, 2020, 7:18 PM

  Presenters

  • Luis Gálvez-González

    Programa de Doctorado en Ciencias (Física), Universidad de Sonora

  Authors

  • Luis Gálvez-González

    Programa de Doctorado en Ciencias (Física), Universidad de Sonora

  • Huziel Sauceda

    Tech Univ Berlin, Machine Learning Group, Technische Universität Berlin

  • Stefan Chmiela

    Tech Univ Berlin, Machine Learning Group, Technische Universität Berlin

  • Alvaro Posada-Amarillas

    Departamento de Investigación en Física, Universidad de Sonora

  • Lauro Oliver Paz-Borbón

    Instituto de Física, Universidad Nacional Autónoma de México

  • Klaus-Robert Müller

    Tech Univ Berlin, Machine Learning Group, Technische Universität Berlin

  • Alexandre Tkatchenko

    Physics and Materials Science Reasearch Unit, University of Luxembourg, Physics and Materials Science Research Unit, University of Luxembourg, University of Luxembourg, University of Luxembourg Limpertsberg

  View abstract →

• Phase diagrams of nuclear pasta phases in neutron star matter

  ORAL

  March 3, 2020, 7:18 PM – March 3, 2020, 7:30 PM

  Presenters

  • Jorge Munoz

    University of Texas, El Paso

  Authors

  • Jorge Munoz

    University of Texas, El Paso

  • Jorge Alberto Lopez

    University of Texas, El Paso

  View abstract →