Emerging Trends in Molecular Dynamics Simulations and Machine Learning II

Presentations

• Structure and Dynamics of TMDC Moire Heterostructures: Quantum Dynamics and Machine Learning Simulations

  ORAL · Invited

  March 5, 2024, 11:30 AM – March 5, 2024, 12:06 PM

  Presenters

  • Priya Vashishta

    • University of Southern California

  Authors

  • Priya Vashishta

    • University of Southern California

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• Investigating of Ductility of Silver Sulfide using Artificial Neural Network Potentials

  ORAL

  March 5, 2024, 12:06 PM – March 5, 2024, 12:18 PM

  Presenters

  • Hinata Hokyo

    • Kumamoto University

  Authors

  • Hinata Hokyo

    • Kumamoto University

  • Kohei Shimamura

    • Kumamoto University

  • Akihide Koura

    • Kumamoto University

  • Fuyuki Shimojo

    • Kumamoto Univ
    • Kumamoto University

  • Aiichiro Nakano

    • University of Southern California

  • Rajiv K Kalia

    • University of Southern California
    • Univ of Southern California

  • Priya Vashishta

    • University of Southern California

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• Anisotropic Machine Learning Representations for Multiscale Systems

  ORAL

  March 5, 2024, 12:18 PM – March 5, 2024, 12:30 PM

  Presenters

  • Arthur Y Lin

    • University of Wisconsin - Madison

  Authors

  • Arthur Y Lin

    • University of Wisconsin - Madison

  • Kevin K Huguenin-Dumittan

    • EPFL
    • École polytechnique fédérale de Lausanne

  • Jigyasa Nigam

    • Ecole Polytechnique Federale de Lausanne

  • Yong-Cheol Cho

    • University of Wisconsin -- Madison

  • Rose K Cersonsky

    • University of Wisconsin - Madison

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• Simulating the ferroelectric phase transition with machine learning models

  ORAL · Invited

  March 5, 2024, 12:30 PM – March 5, 2024, 1:06 PM

  Presenters

  • Roberto Car

    • Princeton University

  Authors

  • Roberto Car

    • Princeton University

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• Predictive Scale-Bridging Simulations through Active LearningTimothy C. Germann, Los Alamos National Laboratory

  ORAL · Invited

  March 5, 2024, 1:06 PM – March 5, 2024, 1:42 PM

  Publication: 1) N. Lubbers, A. Agarwal, Y. Chen, S. Son, M. Mehana, Q. Kang, S. Karra, C. Junghans, T. C. Germann, and H. S. Viswanathan, Modeling and scale-bridging using machine learning: nanoconfinement effects in porous media, Scientific Reports 10 (1), 1-13 (2020).
  2) A. Diaw, K. Barros, J. Haack, C. Junghans, B. Keenan, Y. W. Li, D. Livescu, N. Lubbers, M. McKerns, R. S. Pavel, D. Rosenberger, I. Sagert, and T. C. Germann, Multiscale simulation of plasma flows using active learning, Phys. Rev. E 102, 023310 (2020).
  3) R. S. Pavel, J. E. Santos, A. Pachalieva, A. Diaw, N. Lubbers, M. Mehana, J. R. Haack, H. S. Viswanathan, D. Livescu, T. Germann, and C. Junghans, GLUE Code: A framework handling communication and interfaces between scales, J. Open Source Software 7, 4822 (2022).
  4) S. Karra, M. Mehana, N. Lubbers, Y. Chen, Q. Kang, R. S. Pavel, J. E. Santos, C. Junghans, A. Pachalieva, M. McKerns, J. R. Haack, D. Livescu, A. Diaw, T. C. Germann, and H. S. Viswanathan, Predictive Scale-Bridging Simulations through Active Learning, Scientific Reports 13, 16262 (2023).

  Presenters

  • Timothy C Germann

    • Los Alamos Natl Lab

  Authors

  • Timothy C Germann

    • Los Alamos Natl Lab

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• Supercritical water at ten densities from 0.1 gr/cc to 1.0 gr/cc at 1,000K using Quantum Molecular Dynamics simulations

  ORAL

  March 5, 2024, 1:42 PM – March 5, 2024, 1:54 PM

  Presenters

  • Nitish Baradwaj

    • University of Southern California

  Authors

  • Nitish Baradwaj

    • University of Southern California

  • Ken-ichi Nomurra

    • University of Southern California
    • Univ of Southern California

  • Aiichiro Nakano

    • University of Southern California

  • Rajiv K Kalia

    • University of Southern California
    • Univ of Southern California

  • Priya Vashishta

    • University of Southern California

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• Alkali hydroxide (LiOH, NaOH, KOH) in water: Structural and vibrational properties, including neutron scattering results

  ORAL

  March 5, 2024, 1:54 PM – March 5, 2024, 2:06 PM

  Presenters

  • RURU MA

    • University of Southern California

  Authors

  • RURU MA

    • University of Southern California

  • Nitish Baradwaj

    • University of Southern California

  • Ken-ichi Nomurra

    • University of Southern California
    • Univ of Southern California

  • Aravind Krishnamurthy

    • Texas A&M University

  • Rajiv K Kalia

    • University of Southern California
    • Univ of Southern California

  • Aiichiro Nakano

    • University of Southern California

  • Priya Vashishta

    • University of Southern California

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• Development of machine learning potential for hexagonal boron nitride with strictly local equivariant deep neural network

  ORAL

  March 5, 2024, 2:06 PM – March 5, 2024, 2:18 PM

  Presenters

  • John W Janisch

    • University of Central Florida

  Authors

  • John W Janisch

    • University of Central Florida

  • Duy Le

    • Univeristy of Central Florida
    • University of Central Florida

  • Talat S Rahman

    • University of Central Florida

  View abstract →