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, 4:00 PM – March 17, 2021, 4:36 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, 4:36 PM – March 17, 2021, 4:48 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, 4:48 PM – March 17, 2021, 5:00 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

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• A unified Bayesian approach to learning many-body potentials

  ORAL

  March 17, 2021, 5:00 PM – March 17, 2021, 5:12 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, 5:12 PM – March 17, 2021, 5:24 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, 5:24 PM – March 17, 2021, 5:36 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, 5:36 PM – March 17, 2021, 5:48 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

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

  ORAL

  March 17, 2021, 5:48 PM – March 17, 2021, 6:00 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

  View abstract →

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

  ORAL

  March 17, 2021, 6:00 PM – March 17, 2021, 6:12 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, 6:12 PM – March 17, 2021, 6:24 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

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• Optimization of the diffusion Monte Carlo nodal surface

  ORAL

  March 17, 2021, 6:24 PM – March 17, 2021, 6:36 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

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• Orbital optimization in quantum Monte Carlo applied on solids

  ORAL

  March 17, 2021, 6:36 PM – March 17, 2021, 6:48 PM

  Presenters

  • Ye Luo

    Argonne National Laboratory

  Authors

  • Ye Luo

    Argonne National Laboratory

  View abstract →