Emerging Trends in Molecular Dynamics Simulations and Machine Learning II

Presentations

• Deep Learning for molecular simulation and spectra calculation

  Invited

  March 4, 2020, 10:00 AM – March 4, 2020, 10:36 AM

  Presenters

  • Linfeng Zhang

    Princeton University, Program in Applied and Computational Mathematics, Princeton University, Princeton, NJ 08544, USA

  Authors

  • Linfeng Zhang

    Princeton University, Program in Applied and Computational Mathematics, Princeton University, Princeton, NJ 08544, USA

  View abstract →

• Recurrent Neural Networks Based Integrators for Molecular Dynamics Simulations

  ORAL

  March 4, 2020, 10:36 AM – March 4, 2020, 10:48 AM

  Presenters

  • JCS Kadupitiya

    Intelligent Systems Engineering, Indiana University Bloomington, Intelligent Systems Engineering, Indiana Univ - Bloomington

  Authors

  • JCS Kadupitiya

    Intelligent Systems Engineering, Indiana University Bloomington, Intelligent Systems Engineering, Indiana Univ - Bloomington

  • Geoffrey C Fox

    Intelligent Systems Engineering, Indiana University Bloomington

  • Vikram Jadhao

    Intelligent Systems Engineering, Indiana University Bloomington, Intelligent Systems Engineering, Indiana Univ - Bloomington, Indiana Univ - Bloomington, Intelligent Systems Engineering, Indiana University

  View abstract →

• Computing RPA adsorption enthalpies by machine learning thermodynamic perturbation theory

  ORAL

  March 4, 2020, 10:48 AM – March 4, 2020, 11:00 AM

  Presenters

  • Dario Rocca

    LPCT, University of Lorraine & CNRS, Nancy (France), University of Lorraine, LPCT, UMR 7019, 54506 Vandœuvre-lès-Nancy, France

  Authors

  • Dario Rocca

    LPCT, University of Lorraine & CNRS, Nancy (France), University of Lorraine, LPCT, UMR 7019, 54506 Vandœuvre-lès-Nancy, France

  • Bilal Chehaibou

    LPCT, University of Lorraine & CNRS, Nancy (France)

  • Michael Badawi

    LPCT, University of Lorraine & CNRS, Nancy (France)

  • Tomas Bucko

    Comenius University & Slovak Academy of Sciences, Bratislava (Slovakia)

  • Timur Bazhirov

    Exabyte Inc., San Francisco (USA), Exabyte Inc.

  View abstract →

• Neural Network Potentials for Twisted Few-Layer Materials

  ORAL

  March 4, 2020, 11:00 AM – March 4, 2020, 11:12 AM

  Presenters

  • Emine Kucukbenli

    Harvard University

  Authors

  • Emine Kucukbenli

    Harvard University

  • Efthimios Kaxiras

    Harvard University, Department of Physics, Harvard University

  View abstract →

• Developement of reliable neural network potential for metal–semiconductor interface reaction: case study for Ni silicidation

  ORAL

  March 4, 2020, 11:12 AM – March 4, 2020, 11:24 AM

  Presenters

  • Wonseok Jeong

    Seoul National University, Seoul Natl Univ

  Authors

  • Wonseok Jeong

    Seoul National University, Seoul Natl Univ

  • Dongsun Yoo

    Seoul National University, Seoul Natl Univ

  • Kyuhyun Lee

    Seoul National University, Seoul Natl Univ

  • Seungwu Han

    Seoul National University, Seoul Natl Univ

  View abstract →

• Linearized machine learning potential with high-order rotational polynomial invariants for multi-component systems

  ORAL

  March 4, 2020, 11:24 AM – March 4, 2020, 11:36 AM

  Presenters

  • Atsuto Seko

    Kyoto Univ

  Authors

  • Atsuto Seko

    Kyoto Univ

  • Isao Tanaka

    Kyoto Univ

  View abstract →

• Transfer learning of neural network potentials for reactive chemistry

  ORAL

  March 4, 2020, 11:36 AM – March 4, 2020, 11:48 AM

  Presenters

  • Jason Goodpaster

    University of Minnesota, Chemistry, University of Minnesota

  Authors

  • Jason Goodpaster

    University of Minnesota, Chemistry, University of Minnesota

  View abstract →

• Insights about accelrated dynamics calculations of the acid <i>pK_a</i> beyond biasing the coordination number collective variable

  ORAL

  March 4, 2020, 11:48 AM – March 4, 2020, 12:00 PM

  Presenters

  • Carlos Wexler

    Univ of Missouri - Columbia, Physics, Univ of Missouri-Columbia

  Authors

  • Carlos Wexler

    Univ of Missouri - Columbia, Physics, Univ of Missouri-Columbia

  • Jiasen Guo

    Univ of Missouri - Columbia

  • Alberto Albesa

    Univ Nacional de La Plata

  View abstract →

• Multitask machine learning of collective variables for enhanced sampling of reactive molecular dynamics

  ORAL

  March 4, 2020, 12:00 PM – March 4, 2020, 12:12 PM

  Presenters

  • Lixin Sun

    Harvard University, School of Engineering and Applied Science, Harvard University

  Authors

  • Lixin Sun

    Harvard University, School of Engineering and Applied Science, Harvard University

  • Simon Batzner

    Harvard University, School of Engineering and Applied Science, Harvard University

  • Jonathan Vandermause

    Harvard University, School of Engineering and Applied Science, Harvard University

  • Yu Xie

    Harvard University, School of Engineering and Applied Science, Harvard University

  • Boris Kozinsky

    Harvard University, School of Engineering and Applied Sciences, Harvard University, School of Engineering and Applied Science, Harvard University

  View abstract →

• Exploring Cucurbituril-Fentanyl Binding (and Beyond) with Parallel Biasing Methods

  ORAL

  March 4, 2020, 12:12 PM – March 4, 2020, 12:24 PM

  Presenters

  • Anne Leonhard

    University of Notre Dame

  Authors

  • Anne Leonhard

    University of Notre Dame

  • Jonathan K. Whitmer

    University of Notre Dame

  View abstract →

• Neural Network Interatomic Potentials for Water

  ORAL

  March 4, 2020, 12:24 PM – March 4, 2020, 12:36 PM

  Presenters

  • Alberto Torres

    Instituto de Física Teórica, Universidade Estadual Paulista (UNESP)

  Authors

  • Alberto Torres

    Instituto de Física Teórica, Universidade Estadual Paulista (UNESP)

  • Luana Pedroza

    Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Univ Federal do ABC

  • Alexandre R Rocha

    Univ Estadual Paulista-UNESP, Instituto de Física Teórica, Universidade Estadual Paulista (UNESP), Universidade Estadual Paulista

  View abstract →

• Anharmonicity in a linear chain of Lennard-Jones atoms

  ORAL

  March 4, 2020, 12:36 PM – March 4, 2020, 12:48 PM

  Presenters

  • Adrian De La Rocha

    University of Texas, El Paso

  Authors

  • Adrian De La Rocha

    University of Texas, El Paso

  • Jorge Munoz

    University of Texas, El Paso

  View abstract →

• Hunting FOX: Using Fragments to Sniff Out Drug Leads for Antibiotic Discovery

  ORAL

  March 4, 2020, 12:48 PM – March 4, 2020, 1:00 PM

  Presenters

  • Rachael Mansbach

    Los Alamos National Laboratory

  Authors

  • Rachael Mansbach

    Los Alamos National Laboratory

  • Inga V Leus

    University of Oklahoma

  • Jitender Mehla

    University of Oklahoma

  • Cesar A Lopez

    Los Alamos National Laboratory

  • John K Walker

    Saint Louis University

  • Valentin V Rybenkov

    University of Oklahoma

  • Nicolas W Hengartner

    Los Alamos National Laboratory

  • Helen I Zgurskaya

    University of Oklahoma

  • S Gnanakaran

    Theoretical Biology and Biophysics, Los Alamos National Laboratory, Los Alamos National Laboratory

  View abstract →