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Emerging Trends in MD Simulations and Machine Learning IV

FOCUS · J22 · ID: 381217

Presentations

  • Fast Bayesian Force Fields from Active Learning: Application to 2D Material and Substrates

    ORAL

    –

    Presenters

    • Yu Xie

      Harvard University, John A. Paulson School of Engineering and Applied Sciences, Harvard University, School of Engineering & Applied Sciences, Harvard University

    Authors

    • Yu Xie

      Harvard University, John A. Paulson School of Engineering and Applied Sciences, Harvard University, School of Engineering & Applied Sciences, Harvard University

    • Jonathan Vandermause

      Physics, Harvard University, Harvard University, John A. Paulson School of Engineering and Applied Sciences, Harvard University

    • Lixin Sun

      John A. Paulson School of Engineering and Applied Sciences, Harvard University, School of Engineering & Applied Sciences, Harvard University, Harvard University

    • Andrea Cepellotti

      Harvard University

    • Boris Kozinsky

      Harvard University, John A. Paulson School of Engineering and Applied Sciences, Harvard University, School of Engineering & Applied Sciences, Harvard University

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  • Data-Driven Interatomic Potentials for Molten Salts

    ORAL

    –

    Presenters

    • Samuel Tovey

      Institute for Computational Physics, University of Stuttgart

    Authors

    • Samuel Tovey

      Institute for Computational Physics, University of Stuttgart

    • Christian Holm

      University of Stuttgart, Institute for Computational Physics, University of Stuttgart, ICP, University of Stuttgart

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  • Design of novel polymer-metal interfaces using first principles-informed artificial intelligence techniques

    ORAL

    –

    Presenters

    • RURU MA

      Univ of Southern California

    Authors

    • RURU MA

      Univ of Southern California

    • Thomas Linker

      Collaboratory for Advanced Computing and Simulations, University of Southern California, Univ of Southern California

    • Liqiu Yang

      Univ of Southern California

    • Ankit Mishra

      Univ of Southern California

    • Deepak Kamal

      Georgia Tech, Georgia Institute of Technology, Georgia Inst of Tech

    • Yifei Wang

      University of Connecticut

    • Ken-ichi Nomura

      Collaboratory for Advanced Computing and Simulations, University of Southern California, Univ of Southern California

    • Fuyuki Shimojo

      Department of Physics, Kumamoto University, Kumamoto University, Collaboratory for Advanced Computing and Simulations, University of Southern California, Dept. of Phys., Kumamoto Univ.

    • Aiichiro Nakano

      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

    • Priya Vashishta

      Collaboratory for Advanced Computing and Simulations, University of Southern California, Univ of Southern California

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  • Electronic density and atomic forces in solids by plane-wave auxiliary-field quantum Monte Carlo

    ORAL

    –

    Presenters

    • Siyuan Chen

      Department of Physics, William & Mary

    Authors

    • Siyuan Chen

      Department of Physics, William & Mary

    • Mario Motta

      IBM Quantum, IBM Research Almaden, IBM Research Almaden, IBM, IBM Almaden Research Center, IBM Research - Almaden

    • Fengjie Ma

      Department of Physics, Beijing Normal University

    • Shiwei Zhang

      Center for Computational Quantum Physics, Simons foundation, Flatiron institute, Center for Computational Quantum Physics, Flatiron Institute; William & Mary, Center of Computational Quantum Physics, Flatiron Institute, New York City, USA, Center for Computational Quantum Physics, Flatiron Institute, Center for Computational Quantum Physics, Flatiron Institute, 162 5th Avenue, New York, NY 10010, Simons Foundation, Center for Computational Quantum Physics

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  • Multi-task and Uncertainty Prediction of Polymer Properties with Graph Network

    ORAL

    –

    Presenters

    • Ankit Mishra

      Univ of Southern California

    Authors

    • Ankit Mishra

      Univ of Southern California

    • Pankaj Rajak

      Argonne National Lab, Argonne National Laboratory

    • Rampi Ramprasad

      Georgia Inst of Tech, Georgia Tech, Georgia Institute of Technology, School of Materials Science and Engineering, Georgia Institute of Technology

    • Aiichiro Nakano

      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

    • Priya Vashishta

      Collaboratory for Advanced Computing and Simulations, University of Southern California, Univ of Southern California

    View abstract →