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Emerging Trends in Molecular Dynamics Simulations and Machine Learning II

FOCUS · Q46 · ID: 47205

Presentations

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

    ORAL

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    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

    View abstract →

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

    ORAL

    –

    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

    View abstract →

  • Simulating materials with quantum computers

    ORAL · Invited

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    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

    –

    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

    View abstract →

  • Asymmetric Carrier Transport in Two-Dimensional Ferroelectric Layers

    ORAL

    –

    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

    View abstract →

  • Graph Neural Network with Inductive Bias for Robust Molecular Dynamics

    ORAL

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    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

    View abstract →

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

    ORAL

    –

    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

    View abstract →