Emerging Trends in Molecular Dynamics Simulations and Machine Learning III

Presentations

• The Self Learning Kinetic Monte Carlo (SLKMC) method augmented with data analytics for adatom-island diffusion on surfaces

  Invited

  March 4, 2020, 11:15 AM – March 4, 2020, 11:51 AM

  Presenters

  • Talat Rahman

    • Department of Physics, University of Central Florida
    • Physics, Univ of Central Florida
    • University of Central Florida
    • Physics and Renewable Energy and Chemical Transformations Cluster, University of Central Florida

  Authors

  • Talat Rahman

    • Department of Physics, University of Central Florida
    • Physics, Univ of Central Florida
    • University of Central Florida
    • Physics and Renewable Energy and Chemical Transformations Cluster, University of Central Florida

  View abstract →

• Accelerated Discovery of Dielectric Polymer Materials Using Graph Convolutional Neural Networks

  ORAL

  March 4, 2020, 11:51 AM – March 4, 2020, 12:03 PM

  Presenters

  • Ankit Mishra

    • Mork Family Department of Chemical Engineering and Materials Science, University of Southern California

  Authors

  • Ankit Mishra

    • Mork Family Department of Chemical Engineering and Materials Science, University of Southern California

  • Pankaj Rajak

    • Argonne National Lab
    • LCF, Argonne National Laboratory

  • Ekin Dogus Cubuk

    • Google
    • Google Inc.
    • Google Inc
    • Google Brain

  • Ken-ichi Nomura

    • Mork Family Department of Chemical Engineering and Materials Science, University of Southern California
    • University of Southern California
    • Univ of Southern California

  • Rajiv Kalia

    • Mork Family Department of Chemical Engineering and Materials Science, University of Southern California
    • Univ of Southern California
    • Collaboratory for Advanced Computing and Simulations, University of Southern California

  • Aiichiro Nakano

    • Mork Family Department of Chemical Engineering and Materials Science, University of Southern California
    • Univ of Southern California
    • Collaboratory for Advanced Computing and Simulations, University of Southern California

  • Ajinkya Deshmukh

    • Department of Chemistry, University of Connecticut, Storrs

  • Lihua Chen

    • Department of Material Science and Technology, Georgia Tech
    • Materials Science and Engineering, Georgia Institute of Technology

  • Greg Sotzing

    • Department of Chemistry, University of Connecticut, Storrs

  • Yang Cao

    • Department of Electrical Engineering, University of Connecticut, Storrs

  • Ramamurthy Ramprasad

    • Georgia Institute of Technology
    • School of Materials Science and Engineering, Georgia Institute of Technology
    • Department of Material Science and Technology, Georgia Tech
    • Materials Science and Engineering, Georgia Institute of Technology

  • Priya Vashishta

    • Mork Family Department of Chemical Engineering and Materials Science, University of Southern California
    • Univ of Southern California
    • University of Southern California
    • Collaboratory for Advanced Computing and Simulations, University of Southern California

  View abstract →

• Deep Learning embedding layers for better prediction of atomic forces in solids

  ORAL

  March 4, 2020, 12:03 PM – March 4, 2020, 12:15 PM

  Presenters

  • Sivan Niv

    • Department of Physical Electronics, Tel Aviv University

  Authors

  • Sivan Niv

    • Department of Physical Electronics, Tel Aviv University

  • Goren Gordon

    • Industrial Engineering, Tel-Aviv University

  • Amir Natan

    • Department of Physical Electronics, Tel Aviv University
    • Tel Aviv University

  View abstract →

• A molecular dynamics study of water crystallization using deep neural network potentials of ab-initio quality

  ORAL

  March 4, 2020, 12:15 PM – March 4, 2020, 12:27 PM

  Presenters

  • Pablo Piaggi

    • Princeton University

  Authors

  • Pablo Piaggi

    • Princeton University

  • Roberto Car

    • Princeton University

  View abstract →

• Machine learning force field using decomposed atomic energies from ab initio calculations

  ORAL

  March 4, 2020, 12:27 PM – March 4, 2020, 12:39 PM

  Presenters

  • Lin-Wang Wang

    • Materials Science Division, Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Laboratory

  Authors

  • Lin-Wang Wang

    • Materials Science Division, Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Laboratory

  View abstract →

• Machine learning to derive quantum-informed and chemically-aware force fields to simulate interfaces and defects in hybrid halide perovskites

  ORAL

  March 4, 2020, 12:39 PM – March 4, 2020, 12:51 PM

  Presenters

  • Ross E Larsen

    • National Renewable Energy Laboratory

  Authors

  • Ross E Larsen

    • National Renewable Energy Laboratory

  • Matthew Jankousky

    • National Renewable Energy Laboratory

  • Derek Vigil-Fowler

    • National Renewable Energy Laboratory

  • Aaron M Holder

    • National Renewable Energy Laboratory

  • K. Grace Johnson

    • Department of Chemistry, Stanford University

  View abstract →

• Active Learning of Coarse Grained Force Fields with Gaussian Process Regression

  ORAL

  March 4, 2020, 12:51 PM – March 4, 2020, 1:03 PM

  Presenters

  • Blake Duschatko

    • Harvard University

  Authors

  • Blake Duschatko

    • Harvard University

  • Jonathan Vandermause

    • Harvard University
    • School of Engineering and Applied Science, Harvard University

  • Nicola Molinari

    • Harvard University
    • School of Engineering and Applied Sciences, Harvard University

  • Boris Kozinsky

    • Harvard University
    • School of Engineering and Applied Sciences, Harvard University
    • School of Engineering and Applied Science, Harvard University

  View abstract →

• External Potential Ensembles to Improve the Learning of Transferable Coarse-Grained Potentials

  ORAL

  March 4, 2020, 1:03 PM – March 4, 2020, 1:15 PM

  Presenters

  • Kevin Shen

    • University of California, Santa Barbara

  Authors

  • Kevin Shen

    • University of California, Santa Barbara

  • Kris T Delaney

    • University of California, Santa Barbara

  • M. Scott Shell

    • University of California, Santa Barbara

  • Glenn H Fredrickson

    • University of California, Santa Barbara
    • Chemical Engineering, University of California, Santa Barbara

  View abstract →

• Data-driven parameterization of coarse-grained models of soft materials using machine learning tools

  ORAL

  March 4, 2020, 1:15 PM – March 4, 2020, 1:27 PM

  Presenters

  • Lilian Johnson

    • National Institute of Standards and Technology

  Authors

  • Lilian Johnson

    • National Institute of Standards and Technology

  • Frederick Phelan

    • National Institute of Standards and Technology

  View abstract →

• JAX, M.D. End-to-End Differentiable, Hardware Accelerated, Molecular Dynamics in Pure Python

  ORAL

  March 4, 2020, 1:27 PM – March 4, 2020, 1:39 PM

  Presenters

  • Sam Schoenholz

    • Google
    • Google Inc.
    • Google Brain

  Authors

  • Sam Schoenholz

    • Google
    • Google Inc.
    • Google Brain

  • Ekin Dogus Cubuk

    • Google
    • Google Inc.
    • Google Inc
    • Google Brain

  View abstract →

• A neural network interatomic potential for molten NaCl

  ORAL

  March 4, 2020, 1:39 PM – March 4, 2020, 1:51 PM

  Presenters

  • Qingjie Li

    • Massachusetts Institute of Technology MIT

  Authors

  • Qingjie Li

    • Massachusetts Institute of Technology MIT

  • Emine Kucukbenli

    • Harvard University

  • Stephen Lam

    • Massachusetts Institute of Technology MIT

  • Boris Khaykovich

    • Massachusetts Institute of Technology MIT

  • Efthimios Kaxiras

    • Harvard University
    • Department of Physics, Harvard University

  • Ju Li

    • Massachusetts Institute of Technology MIT

  View abstract →

• Simulating Aluminum Corrosion Using DFT Trained Deep Neural Network Potentials

  ORAL

  March 4, 2020, 1:51 PM – March 4, 2020, 2:03 PM

  Presenters

  • Wissam A Saidi

    • Mechanical Engineering & Materials Science, University of Pittsburg
    • Univ of Pittsburgh
    • Department of Materials Science and Engineering, University of Pittsburgh

  Authors

  • Wissam A Saidi

    • Mechanical Engineering & Materials Science, University of Pittsburg
    • Univ of Pittsburgh
    • Department of Materials Science and Engineering, University of Pittsburgh

  • Shyam Dwaraknath

    • Lawrence Berkeley National Laboratory
    • Energy Technologies Area, Lawrence Berkeley National Laboratory

  View abstract →

• Tensor-Field Molecular Dynamics: A Deep Learning model for highly accurate, symmetry-preserving force-fields from small data sets

  ORAL

  March 4, 2020, 2:03 PM – March 4, 2020, 2:15 PM

  Presenters

  • Simon Batzner

    • Harvard University
    • School of Engineering and Applied Science, Harvard University

  Authors

  • Simon Batzner

    • Harvard University
    • School of Engineering and Applied Science, Harvard University

  • Lixin Sun

    • Harvard University
    • School of Engineering and Applied Science, Harvard University

  • Tess E Smidt

    • Lawrence Berkeley National Laboratory
    • Computational Research Division, Lawrence Berkeley National Laboratory

  • Boris Kozinsky

    • Harvard University
    • School of Engineering and Applied Sciences, Harvard University
    • School of Engineering and Applied Science, Harvard University

  View abstract →