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Emerging Trends in MD Simulations and Machine Learning I

FOCUS · B22 · ID: 381215

Presentations

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

    Invited

    –

    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

    –

    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

    –

    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

    –

    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

    –

    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

    –

    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

    –

    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

    –

    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 →

  • Differentiable Molecular Simulations

    ORAL

    –

    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 →