Emerging Trends in MD Simulations and Machine Learning V

Presentations

• The Self Learning Kinetic Monte Carlo (SLKMC) method augmented with data analytics for adatom-island diffusion on surfaces

  Invited

  March 17, 2021, 3:00 PM – March 17, 2021, 3:36 PM

  Presenters

  • Talat Rahman

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

  Authors

  • Talat Rahman

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

  View abstract →

• Multiscale reweighted stochastic embedding (MRSE): Deep learning of collective variables for enhanced sampling

  ORAL

  March 17, 2021, 3:36 PM – March 17, 2021, 3:48 PM

  Presenters

  • Omar Valsson

    • Max Planck Institute for Polymer Research

  Authors

  • Jakub Rydzewski

    • Institute of Physics, Nicolaus Copernicus University

  • Omar Valsson

    • Max Planck Institute for Polymer Research

  View abstract →

• Finite Electron Temperature Density Functional Theory and Neural Network Molecular Dynamics study of Sub Pico-Second Optical Control of Ferroelectric Domains in PbTiO₃ based Nanostructuress

  ORAL

  March 17, 2021, 3:48 PM – March 17, 2021, 4:00 PM

  Presenters

  • Thomas Linker

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

  Authors

  • Thomas Linker

    • 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

  • Aiichiro Nakano

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

  • 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.

  • Priya Vashishta

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

  View abstract →

• A unified Bayesian approach to learning many-body potentials

  ORAL

  March 17, 2021, 4:00 PM – March 17, 2021, 4:12 PM

  Presenters

  • Jonathan Vandermause

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

  Authors

  • Jonathan Vandermause

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

• Optimizing Free Energy Estimation with Machine Learning

  ORAL

  March 17, 2021, 4:12 PM – March 17, 2021, 4:24 PM

  Presenters

  • Andrew Ballard

    • Deepmind Technologies Ltd

  Authors

  • Peter Wirnsberger

    • Deepmind Technologies Ltd

  • Andrew Ballard

    • Deepmind Technologies Ltd

  • George Papamakarios

    • Deepmind Technologies Ltd

  • Stuart Abercrombie

    • Deepmind Technologies Ltd

  • Sébastien Racanière

    • Deepmind Technologies Ltd

  • Alexander Pritzel

    • Deepmind Technologies Ltd

  • Danilo Jimenez Rezende

    • Deepmind Technologies Ltd

  • Charles Blundell

    • Deepmind Technologies Ltd

  View abstract →

• Insights on Bimetallic Surface Dynamics via Automatically Trained Gaussian Process Machine Learning Potentials

  ORAL

  March 17, 2021, 4:24 PM – March 17, 2021, 4:36 PM

  Presenters

  • Steven Torrisi

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

  Authors

  • Steven Torrisi

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

  • Jin Soo Lim

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

  • Lixin Sun

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

  • 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

  • Boris Kozinsky

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

  View abstract →

• Quantum Monte Carlo of cohesion and excitations in diamond Si: benchmarks

  ORAL

  March 17, 2021, 4:36 PM – March 17, 2021, 4:48 PM

  Presenters

  • Lubos Mitas

    • North Carolina State University
    • Department of Physics and CHiPS, North Carolina State University

  Authors

  • Abdulgani Annaberdiyev

    • North Carolina State University

  • Guangming Wang

    • North Carolina State University

  • Lubos Mitas

    • North Carolina State University
    • Department of Physics and CHiPS, North Carolina State University

  View abstract →

• Dynamically consistent coarse-grained models of chemically specific polymer melts via friction parameterization

  ORAL

  March 17, 2021, 4:48 PM – March 17, 2021, 5:00 PM

  Presenters

  • Lilian Johnson

    • National Institute of Standards and Technology

  Authors

  • Lilian Johnson

    • National Institute of Standards and Technology

  • Frederick Phelan

    • National Institute of Standards and Technology

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• Exploring, fitting, and characterizing the configuration space of materials with multiscale universal descriptors

  ORAL

  March 17, 2021, 5:00 PM – March 17, 2021, 5:12 PM

  Presenters

  • Noam Bernstein

    • United States Naval Research Laboratory

  Authors

  • Noam Bernstein

    • United States Naval Research Laboratory

  • Tamas Stenczel

    • University of Cambridge

  • Gabor Csanyi

    • University of Cambridge
    • Univ of Cambridge

  View abstract →

• Investigation of global charge distributions for constructing non-local machine learning potentials

  ORAL

  March 17, 2021, 5:12 PM – March 17, 2021, 5:24 PM

  Presenters

  • Tsz Wai Ko

    • Theoretische Chemie, Georg-August-Universität Göttingen

  Authors

  • Tsz Wai Ko

    • Theoretische Chemie, Georg-August-Universität Göttingen

  • Jonas Finkler

    • Physics, University of Basel
    • University of Basel

  • Stefan A Goedecker

    • Physics, University of Basel
    • University of Basel

  • Jorg Behler

    • Theoretische Chemie, Georg-August-Universität Göttingen
    • goettingen university
    • University of Göttingen

  View abstract →

• Optimization of the diffusion Monte Carlo nodal surface

  ORAL

  March 17, 2021, 5:24 PM – March 17, 2021, 5:36 PM

  Presenters

  • John McFarland

    • Florida State University

  Authors

  • John McFarland

    • Florida State University

  • Efstratios Manousakis

    • Florida State University
    • Physics, Florida State University
    • National High Magnetic Field Laboratory, Florida State University

  View abstract →

• Orbital optimization in quantum Monte Carlo applied on solids

  ORAL

  March 17, 2021, 5:36 PM – March 17, 2021, 5:48 PM

  Presenters

  • Ye Luo

    • Argonne National Laboratory

  Authors

  • Ye Luo

    • Argonne National Laboratory

  View abstract →