Emerging Trends in MD Simulations and Machine Learning I

Presentations

• Neural Network <i>Ab-initio</i> Molecular Dynamics (NNAIMD) for Water and Covalent Glasses

  Invited

  March 15, 2021, 11:30 AM – March 15, 2021, 12:06 PM

  Presenters

  • Ken-ichi Nomura

    • Collaboratory for Advanced Computing and Simulations, University of Southern California
    • Univ of Southern California

  Authors

  • Ken-ichi Nomura

    • Collaboratory for Advanced Computing and Simulations, University of Southern California
    • Univ of Southern California

  • Nitish Baradwaj

    • Univ of Southern California

  • Shogo Fukushima

    • Department of Physics, Kumamoto University
    • Dept. of Phys., Kumamoto Univ.
    • Kumamoto University

  • Rajiv K Kalia

    • Collaboratory for Advanced Computing and Simulations, University of Southern California
    • Univ of Southern California

  • Aravind Krishnamoorthy

    • Collaboratory for Advanced Computing and Simulations, University of Southern California
    • Univ of Southern California

  • Ankit Mishra

    • Univ of Southern California

  • Aiichiro Nakano

    • Collaboratory for Advanced Computing and Simulations, University of Southern California
    • Univ of Southern California

  • Pankaj Rajak

    • Argonne National Lab
    • Argonne National Laboratory

  • Kohei Shimamura

    • Collaboratory for Advanced Computing and Simulations, University of Southern California
    • Dept. of Phys., Kumamoto Univ.
    • Kumamoto University

  • Fuyuki Shimojo

    • Department of Physics, Kumamoto University
    • Kumamoto University
    • Collaboratory for Advanced Computing and Simulations, University of Southern California
    • Dept. of Phys., Kumamoto Univ.

  • Priya Vashishta

    • Collaboratory for Advanced Computing and Simulations, University of Southern California
    • Univ of Southern California

  View abstract →

• Tensor-Field Molecular Dynamics - A Highly Accurate and Data-Efficient Interatomic Potential from SE(3)-equivariant Graph Neural Networks

  ORAL

  March 15, 2021, 12:06 PM – March 15, 2021, 12:18 PM

  Presenters

  • Simon Batzner

    • John A. Paulson School of Engineering and Applied Sciences, Harvard University
    • Harvard University

  Authors

  • Simon Batzner

    • John A. Paulson School of Engineering and Applied Sciences, Harvard University
    • Harvard University

  • Tess Smidt

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

  • Lixin Sun

    • John A. Paulson School of Engineering and Applied Sciences, Harvard University
    • School of Engineering & Applied Sciences, Harvard University
    • Harvard University

  • Jonathan Mailoa

    • Robert Bosch LLC
    • Robert Bosch Research and Technology Center

  • Mordechai C Kornbluth

    • Robert Bosch Research and Technology Center

  • Boris Kozinsky

    • Harvard University
    • John A. Paulson School of Engineering and Applied Sciences, Harvard University
    • School of Engineering & Applied Sciences, Harvard University

  View abstract →

• Thermodynamic properties by on-the-fly machine-learned interatomic potentials: thermal transport and phase transitions of zirconia

  ORAL

  March 15, 2021, 12:18 PM – March 15, 2021, 12:30 PM

  Presenters

  • Carla Verdi

    • University of Vienna
    • Univ of Vienna
    • Department of Materials, University of Oxford

  Authors

  • Carla Verdi

    • University of Vienna
    • Univ of Vienna
    • Department of Materials, University of Oxford

  • Ferenc Karsai

    • VASP Software GmbH

  • Ryosuke Jinnouchi

    • Toyota Central R&D Labs., Inc.

  • Georg Kresse

    • University of Vienna
    • Univ of Vienna

  View abstract →

• Neural network molecular dynamics of ferroelectric domain boundary

  ORAL

  March 15, 2021, 12:30 PM – March 15, 2021, 12:42 PM

  Presenters

  • Anikeya Aditya

    • Univ of Southern California

  Authors

  • Anikeya Aditya

    • Univ of Southern California

  • Ken-ichi Nomura

    • Collaboratory for Advanced Computing and Simulations, University of Southern California
    • Univ of Southern California

  • Thomas Linker

    • Collaboratory for Advanced Computing and Simulations, University of Southern California
    • Univ of Southern California

  • Rajiv K Kalia

    • Collaboratory for Advanced Computing and Simulations, University of Southern California
    • Univ of Southern California

  • Aravind Krishnamoorthy

    • Collaboratory for Advanced Computing and Simulations, University of Southern California
    • Univ of Southern California

  • Aiichiro Nakano

    • Collaboratory for Advanced Computing and Simulations, University of Southern California
    • Univ of Southern California

  • Kohei Shimamura

    • Collaboratory for Advanced Computing and Simulations, University of Southern California
    • Dept. of Phys., Kumamoto Univ.
    • Kumamoto University

  • Fuyuki Shimojo

    • Department of Physics, Kumamoto University
    • Kumamoto University
    • Collaboratory for Advanced Computing and Simulations, University of Southern California
    • Dept. of Phys., Kumamoto Univ.

  • Subodh C Tiwari

    • Collaboratory for Advanced Computing and Simulations, University of Southern California
    • Univ of Southern California

  • Priya Vashishta

    • Collaboratory for Advanced Computing and Simulations, University of Southern California
    • Univ of Southern California

  View abstract →

• Accurate and Efficient ML Force Fields for Hundreds of Atoms

  ORAL

  March 15, 2021, 12:42 PM – March 15, 2021, 12:54 PM

  Presenters

  • Stefan Chmiela

    • Tech Univ Berlin

  Authors

  • Stefan Chmiela

    • Tech Univ Berlin

  • Valentin Vassilev Galindo

    • University of Luxembourg Limpertsberg
    • Univ Luxembourg

  • Huziel Sauceda

    • Tech Univ Berlin

  • Klaus-Robert Muller

    • Tech Univ Berlin

  • Alexandre Tkatchenko

    • University of Luxembourg Limpertsberg
    • University of Luxembourg
    • Department of Physics and Materials Science, University of Luxembourg
    • Univ Luxembourg

  View abstract →

• A Fourth-Generation High-Dimensional Neural Network Potential with Accurate Electrostatics Including Non-local Charge Transfer

  ORAL

  March 15, 2021, 12:54 PM – March 15, 2021, 1:06 PM

  Presenters

  • Jonas Finkler

    • Physics, University of Basel
    • University of Basel

  Authors

  • Jonas Finkler

    • Physics, University of Basel
    • University of Basel

  • Tsz Wai Ko

    • University of Göttingen

  • Stefan A Goedecker

    • Physics, University of Basel
    • University of Basel

  • Jorg Behler

    • Theoretische Chemie, Georg-August-Universität Göttingen
    • goettingen university
    • University of Göttingen

  View abstract →

• BIGDML: Efficient Gradient-Domain Machine Learning Force Fields for Materials

  ORAL

  March 15, 2021, 1:06 PM – March 15, 2021, 1:18 PM

  Presenters

  • Huziel Sauceda

    • Tech Univ Berlin

  Authors

  • Huziel Sauceda

    • Tech Univ Berlin

  • Luis Eduardo Gálvez-González

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

  • Stefan Chmiela

    • Tech Univ Berlin

  • Lauro Oliver Paz-Borbón

    • Instituto de Física, Universidad Nacional Autónoma de México

  • Klaus-Robert Muller

    • Tech Univ Berlin

  • Alexandre Tkatchenko

    • University of Luxembourg Limpertsberg
    • University of Luxembourg
    • Department of Physics and Materials Science, University of Luxembourg
    • Univ Luxembourg

  View abstract →

• The effects of different exchange and correlation functionals on Neural Networks for water

  ORAL

  March 15, 2021, 1:18 PM – March 15, 2021, 1:30 PM

  Presenters

  • Luana Pedroza

    • Centro de Ciências Naturais e Humanas, Universidade Federal do ABC (UFABC)
    • Univ Federal do ABC

  Authors

  • Luana Pedroza

    • Centro de Ciências Naturais e Humanas, Universidade Federal do ABC (UFABC)
    • Univ Federal do ABC

  • Alberto Torres

    • Instituto de Física Teórica, Universidade Estadual Paulista (UNESP)

  • Alexandre R Rocha

    • Instituto de Física Teórica, Universidade Estadual Paulista (UNESP)

  View abstract →

• Quantum parallel algorithm for the thermal canonical ensemble

  ORAL

  March 15, 2021, 1:30 PM – March 15, 2021, 1:42 PM

  Presenters

  • Toshiaki Iitaka

    • Center for Computational Science, RIKEN

  Authors

  • Toshiaki Iitaka

    • Center for Computational Science, RIKEN

  View abstract →

• An adaptive-mesh, GPU-accelerated, and optimally error-controlled special relativistic hydrodynamics code

  ORAL

  March 15, 2021, 1:42 PM – March 15, 2021, 1:54 PM

  Presenters

  • Po-Hsun Tseng

    • Institute of Astrophysics, National Taiwan University

  Authors

  • Po-Hsun Tseng

    • Institute of Astrophysics, National Taiwan University

  • Hsi-Yu Schive

    • Institute of Astrophysics, National Taiwan University

  • Tzihong Chiueh

    • Institute of Astrophysics, National Taiwan University

  View abstract →

• A Numerical Code for Automated Calculation of Coarse-Grained Potentials using the Iterative Boltzmann Inversion (IBI) Method

  ORAL

  March 15, 2021, 1:54 PM – March 15, 2021, 2:06 PM

  Presenters

  • Frederick Phelan

    • National Institute of Standards and Technology

  Authors

  • Lilian Johnson

    • National Institute of Standards and Technology

  • T. Khanh Hoang

    • National Institute of Standards and Technology

  • Frederick Phelan

    • National Institute of Standards and Technology

  View abstract →

• Differentiable Molecular Simulations

  ORAL

  March 15, 2021, 2:06 PM – March 15, 2021, 2:18 PM

  Presenters

  • Wujie Wang

    • Massachusetts Institute of Technology MIT

  Authors

  • Wujie Wang

    • Massachusetts Institute of Technology MIT

  • Simon Axelrod

    • Massachusetts Institute of Technology MIT

  • Rafael Gomez-Bombarelli

    • Massachusetts Institute of Technology MIT

  View abstract →

• Machine learning dielectric constant of water in a large pressure-temperature range

  ORAL

  March 15, 2021, 2:18 PM – March 15, 2021, 2:30 PM

  Presenters

  • HOU RUI

    • Hong Kong University of Science and Technology

  Authors

  • HOU RUI

    • Hong Kong University of Science and Technology

  • QUAN YUHUI

    • Hong Kong University of Science and Technology

  • Ding Pan

    • Hong Kong University of Science and Technology

  View abstract →