Emerging Trends in Molecular Dynamics Simulations and Machine Learning II

Presentations

• Bio-inspired machine learning towards mechanistic insights, generative design, and discovery from the bottom up

  ORAL · Invited

  March 16, 2022, 3:00 PM – March 16, 2022, 3:36 PM

  Presenters

  • Markus Buehler

    • MIT
    • Massachusetts Institute of Technology MI

  Authors

  • Markus Buehler

    • MIT
    • Massachusetts Institute of Technology MI

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• Development of SNAP Interatomic Potentials for Gas-Metal Interactions for Fusion Energy Materials

  ORAL

  March 16, 2022, 3:36 PM – March 16, 2022, 3:48 PM

  Presenters

  • Mary Alice Cusentino

    • Sandia National Laboratories

  Authors

  • Mary Alice Cusentino

    • Sandia National Laboratories

  • Mitchell A Wood

    • Sandia National Laboratories

  • Aidan P Thompson

    • Sandia National Laboratories

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• Supervised Learning and the Finite-Temperature String Method for Computing Committor Functions and Reaction Rates

  ORAL

  March 16, 2022, 3:48 PM – March 16, 2022, 4:00 PM

  Publication: M. R. Hasyim, C. H. Batton, and K. K. Mandadapu. "Supervised Learning and the Finite-Temperature String Method for Computing Committor Functions and Reaction Rates." arXiv preprint arXiv:2107.13522 (2021).

  Presenters

  • Clay H Batton

    • University of California, Berkeley

  Authors

  • Clay H Batton

    • University of California, Berkeley

  • Muhammad R Hasyim

    • University of California, Berkeley

  • Kranthi K Mandadapu

    • University of California, Berkeley

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• Learning to Simulate Time-averaged Coarse-grained Molecular Dynamics with Geometric Machine Learning

  ORAL

  March 16, 2022, 4:00 PM – March 16, 2022, 4:12 PM

  Presenters

  • Xiang Fu

    • Massachusetts Institute of Technology MI
    • Massachusetts Institute of Technology

  Authors

  • Xiang Fu

    • Massachusetts Institute of Technology MI
    • Massachusetts Institute of Technology

  • Tian Xie

    • Massachusetts Institute of Technology

  • Nathan J Rebello

    • Massachusetts Institute of Technology

  • Bradley D Olsen

    • Massachusetts Institute of Technology MI
    • Massachusetts Institute of Technology
    • Massachusetts Institute of Technology MIT

  • Tommi S Jaakkola

    • Massachusetts Institute of Technology

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• Simulating materials with quantum computers

  ORAL · Invited

  March 16, 2022, 4:12 PM – March 16, 2022, 4:48 PM

  Presenters

  • Lindsay Bassman

    • Lawrence Berkeley Lab
    • Lawrence Berkeley National Laboratory

  Authors

  • Lindsay Bassman

    • Lawrence Berkeley Lab
    • Lawrence Berkeley National Laboratory

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• Size-Dependent Melting Temperature of Rubidium: Thermodynamic Integration Based on First-principles Calculations

  ORAL

  March 16, 2022, 4:48 PM – March 16, 2022, 5:00 PM

  Presenters

  • Shogo Fukushima

    • Kumamoto University
    • University of Southern California
    • Univ of Southern California

  Authors

  • Shogo Fukushima

    • Kumamoto University
    • University of Southern California
    • Univ of Southern California

  • Aiichiro Nakano

    • Univ of Southern California

  • Rajiv K Kalia

    • Univ of Southern California

  • Priya Vashishta

    • Univ of Southern California
    • University of Southern California

  • Fuyuki Shimojo

    • Kumamoto Univ

  • Hiroyuki Kumazoe

    • Kumamoto Univ

  • Masaaki Misawa

    • Okayama Univ

  • Kohei Shimamura

    • Kumamoto University
    • Kumamoto Univ

  • Akihide Koura

    • Kumamoto Univ

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• Asymmetric Carrier Transport in Two-Dimensional Ferroelectric Layers

  ORAL

  March 16, 2022, 5:00 PM – March 16, 2022, 5:12 PM

  Presenters

  • RURU MA

    • University of Southern California

  Authors

  • RURU MA

    • University of Southern California

  • Anikeya Aditya

    • University of Southern California

  • Thomas M Linker

    • University of Southern California

  • Shogo Fukushima

    • Kumamoto University
    • University of Southern California
    • Univ of Southern California

  • Fuyuki Shimojo

    • Kumamoto Univ

  • Aiichiro Nakano

    • Univ of Southern California

  • Rajiv K Kalia

    • Univ of Southern California

  • Priya Vashishta

    • Univ of Southern California
    • University of Southern California

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• Graph Neural Network with Inductive Bias for Robust Molecular Dynamics

  ORAL

  March 16, 2022, 5:12 PM – March 16, 2022, 5:24 PM

  Presenters

  • Pankaj Rajak

    • University of Southern California

  Authors

  • Pankaj Rajak

    • University of Southern California

  • Aravind Krishnamoorthy

    • Univ of Southern California
    • University of Southern California

  • Rajiv K Kalia

    • Univ of Southern California

  • Aiichiro Nakano

    • Univ of Southern California

  • Priya Vashishta

    • Univ of Southern California
    • University of Southern California

  • Ekin D Cubuk

    • Google LLC

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• Neural Network Potentials for CO2 Adsorption in Amine-Appended Metal-Organic Frameworks

  ORAL

  March 16, 2022, 5:24 PM – March 16, 2022, 5:36 PM

  Presenters

  • Yusuf Shaidu

    • University of California, Berkeley

  Authors

  • Yusuf Shaidu

    • University of California, Berkeley

  • Jeffrey B Neaton

    • Lawrence Berkeley National Laboratory
    • University of California, Berkeley; Lawrence Berkeley National Laboratory; Kavli Energy NanoSciences Institute at Berkeley
    • Department of Physics, University of California, Berkeley; Materials Sciences Division, Lawrence Berkeley National Laboratory; Kavli Energy NanoScience Institute at Berkeley
    • Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720; Kavli Energy Nano

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• Machine learning strategies for potential development in highly concentrated/high-entropy driven Ni-based Superalloys

  ORAL

  March 16, 2022, 5:36 PM – March 16, 2022, 5:48 PM

  Presenters

  • Marium Mostafiz Mou

    • Missouri State University

  Authors

  • Marium Mostafiz Mou

    • Missouri State University

  • Tyler J McGilvry-James

    • Missouri State University

  • Ridwan Sakidja

    • Missouri State University
    • Physics, Astronomy and Materials Science, Missouri State University

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