Molecular Dynamics Ex Machina: Successes and Challenges

INVITED · F36 · ID: 355747

Presentations

  • Construction and simulation proofs of reliable high-dimensional neural network atomic potentials

    Invited

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    Presenters

    • Satoshi Watanabe

      The University of Tokyo, Department of Materials Engineering, The University of Tokyo

    Authors

    • Satoshi Watanabe

      The University of Tokyo, Department of Materials Engineering, The University of Tokyo

    • Koji Shimizu

      The University of Tokyo, Department of Materials Engineering, The University of Tokyo

    • Wenwen Li

      AIST, National Institute of Advanced Industrial Science and Technology

    • Yasunobu Ando

      CD-FMat, AIST, AIST, National Institute of Advanced Industrial Science and Technology

    • Emi Minamitani

      Institute for Molecular Science

    • Seungwu Han

      Seoul National University, Seoul Natl Univ

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  • Embedding physics in machine learning potentials

    Invited

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    Presenters

    • Albert Bartok

      Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick

    Authors

    • Gábor Csányi

      Department of Engineering, University of Cambridge

    • Albert Bartok

      Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick

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  • Automated training of machine learned potentials with Bayesian active learning

    Invited

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    Presenters

    • Jonathan Vandermause

      Harvard University, School of Engineering and Applied Science, Harvard University

    Authors

    • Jonathan Vandermause

      Harvard University, School of Engineering and Applied Science, Harvard University

    • Yu Xie

      Harvard University, School of Engineering and Applied Science, Harvard University

    • Lixin Sun

      Harvard University, School of Engineering and Applied Science, Harvard University

    • Jin Soo S Lim

      Harvard University

    • Steven B Torrisi

      Harvard University

    • Simon Batzner

      Harvard University, School of Engineering and Applied Science, Harvard University

    • Alexie Kolpak

      Massachusetts Institute of Technology

    • Boris Kozinsky

      Harvard University, School of Engineering and Applied Sciences, Harvard University, School of Engineering and Applied Science, Harvard University

    View abstract →