Emerging Trends in MD Simulations and Machine Learning IV

Presentations

• Multi-Task Reinforcement Learning for Autonomous Material Design

  Invited

  March 16, 2021, 3:00 PM – March 16, 2021, 3:36 PM

  Presenters

  • Pankaj Rajak

    • Argonne National Lab
    • Argonne National Laboratory

  Authors

  • Pankaj Rajak

    • Argonne National Lab
    • Argonne National Laboratory

  View abstract →

• Fast Bayesian Force Fields from Active Learning: Application to 2D Material and Substrates

  ORAL

  March 16, 2021, 3:36 PM – March 16, 2021, 3:48 PM

  Presenters

  • Yu Xie

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

  Authors

  • Yu Xie

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

  • Jonathan Vandermause

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

  • Lixin Sun

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

  • Andrea Cepellotti

    • Harvard University

  • Boris Kozinsky

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

  View abstract →

• Efficient construction of training datasets based on random sampling and structural optimization

  ORAL

  March 16, 2021, 3:48 PM – March 16, 2021, 4:00 PM

  Presenters

  • Youngjae Choi

    • Pohang Univ of Sci & Tech

  Authors

  • Youngjae Choi

    • Pohang Univ of Sci & Tech

  • Seung-Hoon Jhi

    • Pohang Univ of Sci & Tech

  View abstract →

• Data-Driven Interatomic Potentials for Molten Salts

  ORAL

  March 16, 2021, 4:00 PM – March 16, 2021, 4:12 PM

  Presenters

  • Samuel Tovey

    • Institute for Computational Physics, University of Stuttgart

  Authors

  • Samuel Tovey

    • Institute for Computational Physics, University of Stuttgart

  • Christian Holm

    • University of Stuttgart
    • Institute for Computational Physics, University of Stuttgart
    • ICP, University of Stuttgart

  View abstract →

• Design of novel polymer-metal interfaces using first principles-informed artificial intelligence techniques

  ORAL

  March 16, 2021, 4:12 PM – March 16, 2021, 4:24 PM

  Presenters

  • RURU MA

    • Univ of Southern California

  Authors

  • RURU MA

    • Univ of Southern California

  • Thomas Linker

    • Collaboratory for Advanced Computing and Simulations, University of Southern California
    • Univ of Southern California

  • Liqiu Yang

    • Univ of Southern California

  • Ankit Mishra

    • Univ of Southern California

  • Deepak Kamal

    • Georgia Tech
    • Georgia Institute of Technology
    • Georgia Inst of Tech

  • Yifei Wang

    • University of Connecticut

  • Ken-ichi Nomura

    • Collaboratory for Advanced Computing and Simulations, University of Southern California
    • Univ of Southern California

  • Fuyuki Shimojo

    • Department of Physics, Kumamoto University
    • Kumamoto University
    • Collaboratory for Advanced Computing and Simulations, University of Southern California
    • Dept. of Phys., Kumamoto Univ.

  • Aiichiro Nakano

    • Collaboratory for Advanced Computing and Simulations, University of Southern California
    • Univ of Southern California

  • Rajiv K Kalia

    • Collaboratory for Advanced Computing and Simulations, University of Southern California
    • Univ of Southern California

  • Priya Vashishta

    • Collaboratory for Advanced Computing and Simulations, University of Southern California
    • Univ of Southern California

  View abstract →

• Electronic density and atomic forces in solids by plane-wave auxiliary-field quantum Monte Carlo

  ORAL

  March 16, 2021, 4:24 PM – March 16, 2021, 4:36 PM

  Presenters

  • Siyuan Chen

    • Department of Physics, William & Mary

  Authors

  • Siyuan Chen

    • Department of Physics, William & Mary

  • Mario Motta

    • IBM Quantum, IBM Research Almaden
    • IBM Research Almaden, IBM
    • IBM Almaden Research Center
    • IBM Research - Almaden

  • Fengjie Ma

    • Department of Physics, Beijing Normal University

  • Shiwei Zhang

    • Center for Computational Quantum Physics, Simons foundation
    • Flatiron institute
    • Center for Computational Quantum Physics, Flatiron Institute; William & Mary
    • Center of Computational Quantum Physics, Flatiron Institute, New York City, USA
    • Center for Computational Quantum Physics, Flatiron Institute
    • Center for Computational Quantum Physics, Flatiron Institute, 162 5th Avenue, New York, NY 10010, Simons Foundation
    • Center for Computational Quantum Physics

  View abstract →

• A Potential Improvement for Electrostatic Interactions: Constructing A Fluctuating Charge Model for Nucleic Acids

  ORAL

  March 16, 2021, 4:36 PM – March 16, 2021, 4:48 PM

  Presenters

  • Christopher Myers

    • University at Albany

  Authors

  • Christopher Myers

    • University at Albany

  • Alan A Chen

    • University at Albany

  View abstract →

• Transfer learning of neural network potentials for reactive chemistry

  ORAL

  March 16, 2021, 4:48 PM – March 16, 2021, 5:00 PM

  Presenters

  • Jason Goodpaster

    • University of Minnesota

  Authors

  • Quin Hu

    • University of Minnesota

  • Jason Goodpaster

    • University of Minnesota

  View abstract →

• Multi-task and Uncertainty Prediction of Polymer Properties with Graph Network

  ORAL

  March 16, 2021, 5:00 PM – March 16, 2021, 5:12 PM

  Presenters

  • Ankit Mishra

    • Univ of Southern California

  Authors

  • Ankit Mishra

    • Univ of Southern California

  • Pankaj Rajak

    • Argonne National Lab
    • Argonne National Laboratory

  • Rampi Ramprasad

    • Georgia Inst of Tech
    • Georgia Tech
    • Georgia Institute of Technology
    • School of Materials Science and Engineering, Georgia Institute of Technology

  • Aiichiro Nakano

    • Collaboratory for Advanced Computing and Simulations, University of Southern California
    • Univ of Southern California

  • Rajiv K Kalia

    • Collaboratory for Advanced Computing and Simulations, University of Southern California
    • Univ of Southern California

  • Priya Vashishta

    • Collaboratory for Advanced Computing and Simulations, University of Southern California
    • Univ of Southern California

  View abstract →

• Efficient construction of linear models in materials modeling and applications to force constant expansions

  ORAL

  March 16, 2021, 5:12 PM – March 16, 2021, 5:24 PM

  Presenters

  • Paul Erhart

    • Chalmers University of Technology
    • Chalmers Univ of Tech

  Authors

  • Erik Fransson

    • Chalmers Univ of Tech

  • Fredrik Eriksson

    • Chalmers Univ of Tech

  • Paul Erhart

    • Chalmers University of Technology
    • Chalmers Univ of Tech

  View abstract →

• A Molecular-Dynamicist Walks into an Error Bar: Rigorously Quantifying Uncertainties in Simulations of Transport under Confinement

  ORAL

  March 16, 2021, 5:24 PM – March 16, 2021, 5:36 PM

  Presenters

  • Gerald Wang

    • Carnegie Mellon Univ

  Authors

  • Gerald Wang

    • Carnegie Mellon Univ

  • Yuanhao Li

    • Carnegie Mellon Univ

  View abstract →

• Applying Neural Networks and Gaussian Process Regression to the Transition Structure Factor

  ORAL

  March 16, 2021, 5:36 PM – March 16, 2021, 5:48 PM

  Presenters

  • Laura Weiler

    • Department of Chemistry, University of Iowa

  Authors

  • Laura Weiler

    • Department of Chemistry, University of Iowa

  • Tina Mihm

    • Department of Chemistry, University of Iowa

  • James Shepherd

    • Department of Chemistry, University of Iowa
    • The University of Iowa

  View abstract →

• Maxwell + Polarizable MD multi-scale simulation for vibrational spectroscopy

  ORAL

  March 16, 2021, 5:48 PM – March 16, 2021, 6:00 PM

  Presenters

  • Atsushi Yamada

    • Center for Computational Sciences, University of Tsukuba

  Authors

  • Atsushi Yamada

    • Center for Computational Sciences, University of Tsukuba

  View abstract →