Emerging Trends in Molecular Dynamics Simulations and Machine Learning I

Presentations

• Exascale Simulations of Quantum Materials Guided by AI and Quantum Computing

  ORAL · Invited

  March 6, 2023, 6:00 PM – March 6, 2023, 6:36 PM

  Presenters

  • Aiichiro Nakano

    University of Southern California

  Authors

  • Aiichiro Nakano

    University of Southern California

  View abstract →

• Large scale simulations of soft materials with equivariant deep learning potentials

  ORAL

  March 6, 2023, 6:36 PM – March 6, 2023, 6:48 PM

  Presenters

  • Simon L Batzner

    Harvard University

  Authors

  • Simon L Batzner

    Harvard University

  • Albert Musaelian

    Harvard University

  • Boris Kozinsky

    Harvard University

  View abstract →

• Multi-Scale Neural Network Molecular Dynamics Simulations for Polar Topology Control in Next Generation Ferroelectric Materials.

  ORAL

  March 6, 2023, 6:48 PM – March 6, 2023, 7:00 PM

  Presenters

  • Thomas M Linker

    University of Southern California

  Authors

  • Thomas M Linker

    University of Southern California

  • Ken-ichi Nomura

    University of Southern California, Univ of Southern California

  • Shogo Fukushima

    University of Southern California

  • Rajiv K Kalia

    Univ of Southern California

  • Aravind Krishnamoorthy

    University of Southern California

  • Aiichiro Nakano

    University of Southern California

  • Kohei Shimamura

    Kumamoto University

  • Fuyuki Shimojo

    Kumamoto University, Kumamoto Univ

  • Priya Vashishta

    University of Southern California

  View abstract →

• Learning the committor probability using data-driven path collective variables

  ORAL

  March 6, 2023, 7:00 PM – March 6, 2023, 7:12 PM

  Presenters

  • Arthur France-Lanord

    CNRS-IMPMC, CNRS - IMPMC

  Authors

  • Arthur France-Lanord

    CNRS-IMPMC, CNRS - IMPMC

  • Hadrien Vroylandt

    Sorbonne Université - ISCD

  • Fabio Pietrucci

    Sorbonne université-IMPMC, Sorbonne Université - IMPMC

  • Benjamin Rotenberg

    CNRS - PHENIX

  • A. Marco Saitta

    Sorbonne université-IMPMC, Sorbonne University, Sorbonne Université - IMPMC

  • Mathieu Salanne

    Sorbonne Université - PHENIX

  View abstract →

• Billions of Atoms with Machine Learning Interatomic Potentials: Application to Direct Heterogeneous Reactive Dynamics

  ORAL

  March 6, 2023, 7:12 PM – March 6, 2023, 7:24 PM

  Publication: arXiv:2204.12573

  Presenters

  • Anders Johansson

    Harvard University

  Authors

  • Anders Johansson

    Harvard University

  • Yu Xie

    Harvard University

  • Cameron J Owen

    Harvard University

  • Jin Soo Lim

    Harvard University

  • Lixin Sun

    Harvard University

  • Jonathan P Vandermause

    Harvard University

  • Boris Kozinsky

    Harvard University

  View abstract →

• Machine learning based force-fields for strongly anharmonic materials

  ORAL

  March 6, 2023, 7:24 PM – March 6, 2023, 7:36 PM

  Presenters

  • Mei-Yin Chou

    Academia Sinica, Institute of Atomic and Molecular Sciences, Academia Sinica

  Authors

  • Martin Callsen

    Institute of Atomic and Molecular Sciences, Academia Sinica

  • Mei-Yin Chou

    Academia Sinica, Institute of Atomic and Molecular Sciences, Academia Sinica

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• DFT aided machine learning interatomic potentials for realistic simulations of low dimensional system

  ORAL · Invited

  March 6, 2023, 7:36 PM – March 6, 2023, 8:12 PM

  Presenters

  • Duy Le

    Univeristy of Central Florida, Department of Physics, University of Central Florida

  Authors

  • Duy Le

    Univeristy of Central Florida, Department of Physics, University of Central Florida

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• Decoding the Hydrogen Bond Network of Water in Carbon Nanotubes with Atomistic Simulations

  ORAL

  March 6, 2023, 8:12 PM – March 6, 2023, 8:24 PM

  Presenters

  • Marcos Calegari Andrade

    Lawrence Livermore National Lab

  Authors

  • Marcos Calegari Andrade

    Lawrence Livermore National Lab

  • Tuan Anh Pham

    Lawrence Livermore Natl Lab

  View abstract →

• Kibble-Zurek Scaling Study of Phase Transition in Barium Titanate (BaTiO₃)

  ORAL

  March 6, 2023, 8:24 PM – March 6, 2023, 8:36 PM

  Presenters

  • Nitish Baradwaj

    University of Southern California

  Authors

  • Nitish Baradwaj

    University of Southern California

  • Aravind Krishnamoorthy

    University of Southern California

  • Ken-ichi Nomura

    University of Southern California, Univ of Southern California

  • Aiichiro Nakano

    University of Southern California

  • Rajiv K Kalia

    Univ of Southern California

  • Priya Vashishta

    University of Southern California

  View abstract →

• Indicator configuration: An information-matching method of data reduction for training interatomic potential

  ORAL

  March 6, 2023, 8:36 PM – March 6, 2023, 8:48 PM

  Presenters

  • Yonatan Kurniawan

    Brigham Young University

  Authors

  • Yonatan Kurniawan

    Brigham Young University

  • Mark K Transtrum

    Brigham Young University

  • Cody L Petrie

    Brigham Young University

  • Dylan B Bailey

    Brigham Young University

  View abstract →