Emerging Trends in Molecular Dynamics Simulations and Machine Learning III

Presentations

• Exascale Electronic Structure and Quantum Transport Calculations

  ORAL · Invited

  March 6, 2024, 11:30 AM – March 6, 2024, 12:06 PM

  Presenters

  • Jerry Bernholc

    • University of North Carolina
    • North Carolina State University

  Authors

  • Jerry Bernholc

    • University of North Carolina
    • North Carolina State University

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• Controlling Ferroelectric Domains in Moire MoS₂

  ORAL

  March 6, 2024, 12:06 PM – March 6, 2024, 12:18 PM

  Presenters

  • Anikeya Aditya

    • University of Southern California

  Authors

  • Anikeya Aditya

    • University of Southern California

  • Ken-ichi Nomurra

    • University of Southern California
    • Univ of Southern California

  • Rajiv K Kalia

    • University of Southern California
    • Univ of Southern California

  • Aiichiro Nakano

    • University of Southern California

  • Priya Vashishta

    • University of Southern California

  View abstract →

• Hydrogen Diffusion through Polymer Using Deep Reinforcement Learning

  ORAL

  March 6, 2024, 12:18 PM – March 6, 2024, 12:30 PM

  Publication: paper submitted to NeurIPS workshop on Sept. 2023

  Presenters

  • Tian Sang

    • University of Southern California

  Authors

  • Tian Sang

    • University of Southern California

  • Ken-ichi Nomurra

    • University of Southern California
    • Univ of Southern California

  • 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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• Neural Network Quantum Molecular Dynamics Simulation of Topological Defects in YMnO₃ Manganite

  ORAL

  March 6, 2024, 12:30 PM – March 6, 2024, 12:42 PM

  Presenters

  • Jingxin Zhang

    • University of Southern California

  Authors

  • Jingxin Zhang

    • University of Southern California

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• Indirect Learning of an Interatomic Potential to Model the Phase-Change Material Ge₂Sb₂Te₅

  ORAL

  March 6, 2024, 12:42 PM – March 6, 2024, 12:54 PM

  Presenters

  • Owen Dunton

    • Wesleyan University

  Authors

  • Owen Dunton

    • Wesleyan University

  • Tom Arbaugh

    • Wesleyan University

  • Francis W Starr

    • Wesleyan University

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• Materials Discovery Using Simulations and Deep Learning

  ORAL

  March 6, 2024, 12:54 PM – March 6, 2024, 1:30 PM

  Presenters

  • Uwe Bergmann

    • University of Wisconsin

  Authors

  • Uwe Bergmann

    • University of Wisconsin

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• Investigating Water Adsorption in Amine-Appended Metal-Organic Frameworks using Density Functional Theory-Derived Neural Network Potentials

  ORAL

  March 6, 2024, 1:30 PM – March 6, 2024, 1:42 PM

  Presenters

  • Pedro Guimarães Martins

    • University of California, Berkeley

  Authors

  • Pedro Guimarães Martins

    • University of California, Berkeley

  • Yusuf Shaidu

    • University of California, Berkeley

  • Eric Taw

    • MIT Lincoln Laboratory

  • Alex Smith

    • University of California, Berkeley

  • Jeffrey B Neaton

    • Lawrence Berkeley National Laboratory and UC-Berkeley

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• Hole Doping of Hydrogenated Diamond by MoO₃: Effect of Oxygen Vacancy

  ORAL

  March 6, 2024, 1:42 PM – March 6, 2024, 1:54 PM

  Presenters

  • Liqiu Yang

    • University of Southern California

  Authors

  • Liqiu Yang

    • University of Southern California

  • Ken-ichi Nomurra

    • University of Southern California
    • Univ of Southern California

  • Aravind Krishnamoorthy

    • University of Southern California

  • Thomas M Linker

    • Stanford PULSE Institute.

  • 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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• Uncertainty Estimation and Robust Training of Materials Graph Neural Network Models

  ORAL

  March 6, 2024, 1:54 PM – March 6, 2024, 2:06 PM

  Presenters

  • Ji Qi

    • University of California San Diego

  Authors

  • Ji Qi

    • University of California San Diego

  • Shyue Ping Ong

    • University of California, San Diego

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• Oral: Denoising of Transmission Electron Microscopic Data

  ORAL

  March 6, 2024, 2:06 PM – March 6, 2024, 2:18 PM

  Presenters

  • Yash Gandhi

    • University of Southern California

  Authors

  • Rajiv K Kalia

    • University of Southern California
    • Univ of Southern California

  • Yash Gandhi

    • University of Southern California

  • Agus Poerwoprajitno

    • Sandia National Laboratory

  • Hardik Fulfagar

    • University of Illinois at Urbana

  • John Watt

    • Los Alamos National Laboratory

  • Dale Huber

    • Sandia National Laboratory

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• Uncertainty-aware machine learning surrogates of molecular dynamics simulations

  ORAL

  March 6, 2024, 2:18 PM – March 6, 2024, 2:30 PM

  Presenters

  • Fanbo Sun

    • Indiana University

  Authors

  • Fanbo Sun

    • Indiana University

  • Vikram Jadhao

    • Indiana University Bloomington

  View abstract →