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, 12:30 PM – March 5, 2024, 1:06 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, 1:06 PM – March 5, 2024, 1:18 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, 1:18 PM – March 5, 2024, 1:30 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, 1:30 PM – March 5, 2024, 2:06 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, 2:06 PM – March 5, 2024, 2:42 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, 2:42 PM – March 5, 2024, 2:54 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, 2:54 PM – March 5, 2024, 3:06 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, 3:06 PM – March 5, 2024, 3:18 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 →