Computational Materials Design and Discovery -- Potential Models and Molecular Dynamics

ORAL · X19

Presentations

  • Deep neural networks to accelerate and reproduce DFT

    ORAL

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    Presenters

    • Linda Hung

      Toyota Research Institute

    Authors

    • Linda Hung

      Toyota Research Institute

    • Brian Rohr

      Chemical Engineering, Stanford University

    • Kristopher S Brown

      Chemical Engineering, Stanford University

    • Michael Statt

      Chemical Engineering, Stanford University

    • Patrick Herring

      Toyota Research Institute

    • Arjun Bhargava

      Toyota Research Institute

    • Ha-Kyung Kwon

      Toyota Research Institute

    • Santosh Suram

      Toyota Research Institute

    • Muratahan Aykol

      Toyota Research Institute

    • Jens Hummelshøj

      Toyota Research Institute

    View abstract →

  • MAISE package: Materials prediction accelerated with neural network potentials

    ORAL

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    Presenters

    • Aleksey Kolmogorov

      Binghamton University, Department of Physics, Applied Physics and Astronomy, Binghamton University, Physics, Applied Physics and Astronomy, Binghamton University

    Authors

    • Aleksey Kolmogorov

      Binghamton University, Department of Physics, Applied Physics and Astronomy, Binghamton University, Physics, Applied Physics and Astronomy, Binghamton University

    • Samad Hajinazar

      Binghamton University, Physics, Applied Physics and Astronomy, Binghamton University

    • Ernesto D. Sandoval

      Binghamton University, Physics, Applied Physics and Astronomy, Binghamton University

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  • Accelerating superalloy discovery using moment tensor potentials

    ORAL

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    Presenters

    • Hayden Oliver

      Brigham Young University

    Authors

    • Hayden Oliver

      Brigham Young University

    • Brayden Bekker

      Brigham Young University

    • Chandramouli Nyshadham

      Brigham Young University

    • Carlos Alberto Leon Chinchay

      Brigham Young University

    • Gus Hart

      Brigham Young University, Physics and Astronomy, Brigham Young University

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  • Exploring Materials Space with Machine Learning

    ORAL

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    Presenters

    • Brayden Bekker

      Brigham Young University

    Authors

    • Brayden Bekker

      Brigham Young University

    • Hayden Oliver

      Brigham Young University

    • Chandramouli Nyshadham

      Brigham Young University

    • Alexander Shapeev

      Skolkovo Institute of Science and Technology

    • Gus Hart

      Brigham Young University, Physics and Astronomy, Brigham Young University

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  • Combined cluster and atomic displacement expansion for solid solutions and magnetism

    ORAL

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    Presenters

    • Kevin Garrity

      National Institute of Standards and Technology, MML, National institute of standards and technology, MD, USA, Materials Measurment Laboratory, National Institute of Standards and Technology

    Authors

    • Kevin Garrity

      National Institute of Standards and Technology, MML, National institute of standards and technology, MD, USA, Materials Measurment Laboratory, National Institute of Standards and Technology

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  • The second-principles MULTIBINIT software project

    ORAL

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    Presenters

    • Fabio Ricci

      Theoretical Materials Physics, Q-MAT, CESAM, Université de Liège, Belgium, University of Liege

    Authors

    • Fabio Ricci

      Theoretical Materials Physics, Q-MAT, CESAM, Université de Liège, Belgium, University of Liege

    • Alexandre Martin

      Theoretical Materials Physics, Q-MAT, CESAM, Université de Liège, Belgium

    • Marcus Schmitt

      Theoretical Materials Physics, Q-MAT, CESAM, Université de Liège, Belgium

    • Jordan Bieder

      Theoretical Materials Physics, Q-MAT, CESAM, Université de Liège, Belgium

    • Xu He

      Theoretical Materials Physics, Q-MAT, CESAM, Université de Liège, Belgium

    • Eric Bousquet

      Theoretical Materials Physics, Q-MAT, CESAM, Université de Liège, Belgium

    • Matthieu J. Verstraete

      Theoretical Materials Physics, Q-MAT, CESAM, Université de Liège, Belgium

    • Philippe Ghosez

      Theoretical Materials Physics, Q-MAT, CESAM, Université de Liège, Belgium, Université de Liège

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  • Molecular Dynamics Investigations of the Mechanical Properties of Heterogeneous Structures Composed of Graphene Sheets, Graphene Ribbons, and Boron Nitride Sheets

    ORAL

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    Presenters

    • Cuiying Jian

      Department of Materials Science and Engineering, Massachusetts Institute of Technology, Massachusetts Institute of Technology

    Authors

    • Cuiying Jian

      Department of Materials Science and Engineering, Massachusetts Institute of Technology, Massachusetts Institute of Technology

    • Nicola Ferralis

      Department of Materials Science and Engineering, Massachusetts Institute of Technology, Massachusetts Institute of Technology

    • Jeffrey C Grossman

      Department of Materials Science and Engineering, Massachusetts Institute of Technology, Massachusetts Institute of Technology, Materials Science and Engineering, Massachusetts Institute of Technology

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  • Computational design of organic molecules for reducing friction at the nanoscale

    ORAL

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    Presenters

    • Jing Yang

      Chemical Engineering, Massachusetts Institute of Technology

    Authors

    • Jing Yang

      Chemical Engineering, Massachusetts Institute of Technology

    • Jon Paul Janet

      Chemical Engineering, Massachusetts Institute of Technology

    • Fang Liu

      Chemical Engineering, Massachusetts Institute of Technology

    • Heather J Kulik

      Chemical Engineering, Massachusetts Institute of Technology

    View abstract →