Emerging Trends in Molecular Dynamics Simulations and Data Analytics IV

FOCUS · R21

Presentations

  • Drug-membrane permeabilities across chemical space

    Invited

    –

    Presenters

    • Tristan Bereau

      Max Planck Institute for Polymer Research

    Authors

    • Roberto Menichetti

      Max Planck Institute for Polymer Research

    • Kiran H. Kanekal

      Max Planck Institute for Polymer Research

    • Tristan Bereau

      Max Planck Institute for Polymer Research

    View abstract →

  • Simultaneous structure exploration and machine-learned potential fitting

    ORAL

    –

    Presenters

    • Noam Bernstein

      Center for Computational Materials Science, US Naval Research Laboratory, Washington, DC 20375, USA, United States Naval Research Laboratory, Naval Research Laboratory

    Authors

    • Noam Bernstein

      Center for Computational Materials Science, US Naval Research Laboratory, Washington, DC 20375, USA, United States Naval Research Laboratory, Naval Research Laboratory

    • Gábor Csányi

      Cambridge University

    • Volker L Deringer

      Cambridge University, University of Cambridge

    View abstract →

  • Polarizable Gaussian Multipole Framework for Electrostatic Interactions in Biomolecules

    ORAL

    –

    Presenters

    • Haixin Wei

      Materials Science and Engineering, University of California, Irvine

    Authors

    • Haixin Wei

      Materials Science and Engineering, University of California, Irvine

    • Junmei Wang

      Pharmaceutical Sciences, University of Pittsburgh

    • Piotr Cieplak

      SBP Medical Discovery Institute

    • Yong Duan

      University of California, Davis

    • Ray Luo

      University of California, Irvine

    View abstract →

  • Achieving Quantum-Accurate Condensed-Phase Reactive Simulations through Machine-Learned Force Fields

    ORAL

    –

    Presenters

    • Rebecca Lindsey

      Lawrence Livermore Natl Lab, Lawrence Livermore National Laboratory

    Authors

    • Rebecca Lindsey

      Lawrence Livermore Natl Lab, Lawrence Livermore National Laboratory

    • Laurence Fried

      Lawrence Livermore Natl Lab

    • Nir Goldman

      Lawrence Livermore National Laboratory, Lawrence Livermore Natl Lab, Materials Science Division, Lawrence Livermore National Laboratory

    • Sorin Bastea

      Lawrence Livermore Natl Lab, Lawrence Livermore National Laboratory

    View abstract →

  • Quantum-simulation-informed machine learning of dynamic properties of two-dimensional and layered materials

    ORAL

    –

    Presenters

    • Lindsay Bassman

      University of Southern California

    Authors

    • Lindsay Bassman

      University of Southern California

    • 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

    • Fuyuki Shimojo

      Kumamoto University

    • Rajiv Kalia

      University of Southern California, Physics, 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

    • 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

    View abstract →

  • Active Learning of Uniformly Accurate Deep Potential Models for Multicomponent Systems

    ORAL

    –

    Presenters

    • Linfeng Zhang

      Princeton University

    Authors

    • Linfeng Zhang

      Princeton University

    • De-Ye Lin

      Institute of Applied Physics and Computational Mathematics

    • Han Wang

      Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics

    • Roberto Car

      Princeton University, Chemistry, Princeton University

    • Weinan E

      Princeton University

    View abstract →

  • Metallization of the Si(001) surface: An atomistic study using a neural network potential

    ORAL

    –

    Presenters

    • Sonali Joshi

      University of Central Florida

    Authors

    • Sonali Joshi

      University of Central Florida

    • Duy Le

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

    • Talat S. Rahman

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

    View abstract →

  • Accelerating atomistic modelling with active learning

    ORAL

    –

    Presenters

    • Jonathan Vandermause

      Harvard University

    Authors

    • Jonathan Vandermause

      Harvard University

    • Steven Torrisi

      Harvard University, Physics, Harvard University

    • Simon Batzner

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

    • Alexie M Kolpak

      Massachusetts Institute of Technology

    • Boris Kozinsky

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

    View abstract →

  • Designing High-strength Carbon-nanotube Polymer Composites Using Reinforcement Learning Algorithms Integrated with Molecular Dynamics Simulations

    ORAL

    –

    Presenters

    • Aowabin Rahman

      Department of Mechanical Engineering, University of Utah

    Authors

    • Aowabin Rahman

      Department of Mechanical Engineering, University of Utah

    • Matthew Radue

      Department of Mechanical Engineering-Engineering Mechanics, Michigan Technological University

    • Gregory Odegard

      Department of Mechanical Engineering-Engineering Mechanics, Michigan Technological University

    • Michael Czabaj

      Department of Mechanical Engineering, University of Utah

    • Prathamesh Deshpande

      Department of Mechanical Engineering-Engineering Mechanics, Michigan Technological University

    • Ashley Spear

      Department of Mechanical Engineering, University of Utah

    View abstract →