Emerging Trends in Molecular Dynamics Simulations and Data Analytics III

FOCUS · P21

Presentations

  • Machine learning of reaction pathways in chemical vapor deposition of MoS<sub>2</sub> monolayers

    ORAL

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    Presenters

    • Aravind Krishnamoorthy

      University of Southern California, Physics & Astronomy, University of Southern California

    Authors

    • Aravind Krishnamoorthy

      University of Southern California, Physics & Astronomy, University of Southern California

    • Pankaj Rajak

      University of Southern California, Argonne national laboratory, Argonne Leadership Computing Facility, Argonne National Laboratory, Physics & Astronomy, University of Southern California

    • Aiichiro Nakano

      University of Southern California, Physics, University of Southern California, Physics & Astronomy, University of Southern California

    • Rajiv Kalia

      University of Southern California, Physics, University of Southern California, Physics & Astronomy, University of Southern California

    • Priya Vashishta

      University of Southern California, Physics, University of Southern California, Collaboratory for Advanced Computing and Simulations, University of Southern California, Physics & Astronomy, University of Southern California

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  • Development of artificial neural network potential for hexagonal boron nitride with and without defects

    ORAL

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    Presenters

    • Talat S. Rahman

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

    Authors

    • Talat S. Rahman

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

    • Duy Le

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

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  • Active-learning strategy for the development of application-specific machine-learning force fields

    ORAL

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    Presenters

    • Huan Tran

      Georgia Institute of Technology

    Authors

    • Huan Tran

      Georgia Institute of Technology

    • Rohit Batra

      Georgia Institute of Technology, School of Materials Science and Engineering, Georgia Institute of Technology, School of Materials Science and Engineering, Georgia Institute of Techmology

    • James Chapman

      Georgia Institute of Technology, Materials Science and Engineering, Georgia Institute of Technology

    • Chiho Kim

      Georgia Institute of Technology

    • Anand Chandrashekaran

      Georgia Institute of Technology

    • Ramamurthy Ramprasad

      Georgia Institute of Technology, University of Connecticut, School of Materials Science and Engineering, Georgia Institute of Technology, Materials Science and Engineering, Georgia Institute of Technology, School of Materials Science and Engineering, Georgia Institute of Techmology

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  • Deep Generative Model of Interfacial Structures in Phase Transformation of an MoWSe<sub>2</sub> Monolayer

    ORAL

    –

    Presenters

    • Pankaj Rajak

      University of Southern California, Argonne national laboratory, Argonne Leadership Computing Facility, Argonne National Laboratory, Physics & Astronomy, University of Southern California

    Authors

    • Pankaj Rajak

      University of Southern California, Argonne national laboratory, Argonne Leadership Computing Facility, Argonne National Laboratory, Physics & Astronomy, University of Southern California

    • Aravind Krishnamoorthy

      University of Southern California, Physics & Astronomy, University of Southern California

    • Aiichiro Nakano

      University of Southern California, Physics, University of Southern California, Physics & Astronomy, University of Southern California

    • Rajiv Kalia

      University of Southern California, Physics, University of Southern California, Physics & Astronomy, University of Southern California

    • Priya Vashishta

      University of Southern California, Physics, University of Southern California, Collaboratory for Advanced Computing and Simulations, University of Southern California, Physics & Astronomy, University of Southern California

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  • Magnetism and superconductivity in amorphous carobn

    ORAL

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    Presenters

    • Yuki Sakai

      Institute for Computational Engineering and Sciences, University of Texas at Austin

    Authors

    • Yuki Sakai

      Institute for Computational Engineering and Sciences, University of Texas at Austin

    • James Chelikowsky

      Department of Physics, University of Texas at Austin, University of Texas at Austin

    • Marvin L Cohen

      Department of Physics, University of California at Berkeley, Physics, UC Berkeley, University of California, Berkeley

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  • Magnetostriction and Long-Range Interactions in Coupled Spin and Lattice Dynamics

    ORAL

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    Presenters

    • Julien Tranchida

      Sandia National Laboratories

    Authors

    • Julien Tranchida

      Sandia National Laboratories

    • Mitchell A Wood

      Sandia National Laboratories

    • Attila Cangi

      Sandia National Laboratories

    • Stan G. Moore

      Sandia National Laboratories

    • Pascal Thibaudeau

      Le Ripault, CEA-DAM

    • Steven James Plimpton

      Sandia National Laboratories

    • Aidan Thompson

      Sandia National Labs, Sandia National Laboratories

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  • Employing autoencoders for configuration space sampling: Application to small molecules.

    ORAL

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    Presenters

    • Igor Poltavskyi

      FSTC, University of Luxembourg, Physics and Materials Science Reasearch Unit, University of Luxembourg

    Authors

    • Igor Poltavskyi

      FSTC, University of Luxembourg, Physics and Materials Science Reasearch Unit, University of Luxembourg

    • Alexandre Tkatchenko

      University of Luxembourg, FSTC, University of Luxembourg, Physics and Materials Science Research Unit, University of Luxembourg, Physics and Materials Science Reasearch Unit, University of Luxembourg, Physics and Materials Science Research Unit, Université du Luxembourg

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  • Atomistic mechanisms of phase transitions from Machine Learning

    ORAL

    –

    Presenters

    • Rodrigo Freitas

      Department of Materials Science and Engineering, Stanford University

    Authors

    • Rodrigo Freitas

      Department of Materials Science and Engineering, Stanford University

    • Evan Reed

      Department of Materials Science and Engineering, Stanford University, Stanford University

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  • Efficient Training of Neural-Network Interatomic Potentials with Atomic Forces

    ORAL

    –

    Presenters

    • Simon Batzner

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

    Authors

    • Simon Batzner

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

    • Boris Kozinsky

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

    View abstract →