Emerging Trends in MD Simulations and Machine Learning II

Presentations

• Backmapping of Equilibrated Condensed-Phase Molecular Structures with Generative Adversarial Networks

  ORAL

  March 15, 2021, 3:00 PM – March 15, 2021, 3:12 PM

  Presenters

  • Marc Stieffenhofer

    • Max Planck Institute for Polymer Research

  Authors

  • Marc Stieffenhofer

    • Max Planck Institute for Polymer Research

  • Michael Wand

    • Institute of Computer Science, Johannes Gutenberg University

  • Tristan Bereau

    • University of Amsterdam
    • Van 't Hoff Institute for Molecular Sciences and Informatics Institute, University of Amsterdam
    • Van ‘t Hoff Institute for Molecular Sciences, Informatics Institute, University of Amsterdam

  View abstract →

• Frequency dependence of W made simple using a multi-pole approximation

  ORAL

  March 15, 2021, 3:12 PM – March 15, 2021, 3:24 PM

  Presenters

  • Dario Leon Valido

    • Universit`adi Modena e Reggio Emilia
    • FIM Dept, University of Modena & Reggio Emilia

  Authors

  • Dario Leon Valido

    • Universit`adi Modena e Reggio Emilia
    • FIM Dept, University of Modena & Reggio Emilia

  • Claudia Cardoso

    • Istituto Nanoscienze, Consiglio Nazionale delle Ricerche
    • CNR-Istituto Nanoscienze

  • Daniele Varsano

    • Istituto Nanoscienze, Modena, Italy, CNR
    • CNR nano Modena, Italy
    • CNR - Istituto Nanoscienze, Modena, Italy
    • S3 Modena, CNR-NANO
    • Istituto Nanoscienze, Consiglio Nazionale delle Ricerche
    • CNR-Istituto Nanoscienze
    • Consiglio Nazionale delle Ricerche (CNR)

  • Elisa Molinari

    • FIM, University of Modena, Italy
    • University of Modena & Reggio Emilia, Italy
    • University of Modena and Reggio Emilia, FIM Dept., Modena, Italy
    • FIM Dept, University of Modena & Reggio Emilia

  • Andrea Ferretti

    • Centro S3, CNR–Istituto Nanoscienze
    • CNR nano Modena, Italy
    • S3 Modena, CNR-NANO
    • Istituto Nanoscienze, Consiglio Nazionale delle Ricerche
    • CNR-Istituto Nanoscienze
    • Consiglio Nazionale delle Ricerche (CNR)

  View abstract →

• Learning electron densities in condensed-phase space

  ORAL

  March 15, 2021, 3:24 PM – March 15, 2021, 3:36 PM

  Presenters

  • Alan Lewis

    • Max Planck Inst Structure & Dynamics of Matter

  Authors

  • Alan Lewis

    • Max Planck Inst Structure & Dynamics of Matter

  • Andrea Grisafi

    • École Polytechnique Federale de Lausanne
    • Laboratory of Computational Science and Modeling, Institut des Matériaux, École Polytechnique Fédérale de Lausanne

  • Michele Ceriotti

    • Ecole polytechnique federale de Lausanne
    • Ecole Polytechnique Federale de Lausanne
    • Institute of Materials, Swiss Federal Institute of Technology in Lausanne (EPFL), Switzerland
    • École Polytechnique Federale de Lausanne
    • Laboratory of Computational Science and Modeling, Institut des Matériaux, École Polytechnique Fédérale de Lausanne

  • Mariana Rossi

    • Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany
    • Max Planck Inst Structure & Dynamics of Matter

  View abstract →

• Biased, efficient sampling of polymer conformations using Brownian bridges

  ORAL

  March 15, 2021, 3:36 PM – March 15, 2021, 3:48 PM

  Presenters

  • Vivek Narsimhan

    • Purdue University

  Authors

  • Vivek Narsimhan

    • Purdue University

  • Shiyan WANG

    • Purdue University

  • Doraiswami Ramkrishna

    • Purdue University

  View abstract →

• Flexible Molecules Need More Flexible Machine Learning Force Fields

  ORAL

  March 15, 2021, 3:48 PM – March 15, 2021, 4:00 PM

  Presenters

  • Valentin Vassilev Galindo

    • University of Luxembourg Limpertsberg
    • Univ Luxembourg

  Authors

  • Valentin Vassilev Galindo

    • University of Luxembourg Limpertsberg
    • Univ Luxembourg

  • Grgory Cordeiro Fonseca

    • University of Luxembourg Limpertsberg

  • Igor Poltavskyi

    • University of Luxembourg Limpertsberg

  • Alexandre Tkatchenko

    • University of Luxembourg Limpertsberg
    • University of Luxembourg
    • Department of Physics and Materials Science, University of Luxembourg
    • Univ Luxembourg

  View abstract →

• Network structure of non-equilibrium quantum transport models.

  ORAL

  March 15, 2021, 4:00 PM – March 15, 2021, 4:12 PM

  Presenters

  • Abigail Poteshman

    • University of Chicago

  Authors

  • Abigail Poteshman

    • University of Chicago

  • Lee Bassett

    • University of Pennsylvania

  • Danielle Bassett

    • University of Pennsylvania
    • Department of Bioengineering, University of Pennsylvania
    • Physics, University of Pennsylvania

  View abstract →

• Two-tier machine learning acceleration of molecular dynamics with enhanced sampling: surface reactions and restructuring on metal catalysts

  ORAL

  March 15, 2021, 4:12 PM – March 15, 2021, 4:24 PM

  Presenters

  • Lixin Sun

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

  Authors

  • Lixin Sun

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

  • Simon Batzner

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

  • Wei Che

    • Center for Functional Nanomaterials, Brookhaven National Laboratory

  • 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

  • Yu Xie

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

  • Steven Torrisi

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

• Generalization of SNAP to arbitrary machine-learning interatomic potentials in LAMMPS

  ORAL

  March 15, 2021, 4:24 PM – March 15, 2021, 4:36 PM

  Presenters

  • Aidan Thompson

    • Sandia National Laboratories

  Authors

  • Aidan Thompson

    • Sandia National Laboratories

  View abstract →

• Quantum Dynamics Made Fast: Achieving Linear Time-Scaling for Nonequilibrium Green Functions

  ORAL

  March 15, 2021, 4:36 PM – March 15, 2021, 4:48 PM

  Presenters

  • Niclas Schlünzen

    • ITAP, University of Kiel
    • University of Kiel
    • Institute of Theoretical Physics and Astrophysics, Kiel University, Germany
    • Univ Kiel
    • CAU Kiel, Germany

  Authors

  • Niclas Schlünzen

    • ITAP, University of Kiel
    • University of Kiel
    • Institute of Theoretical Physics and Astrophysics, Kiel University, Germany
    • Univ Kiel
    • CAU Kiel, Germany

  • Jan-Philip Joost

    • ITAP, University of Kiel
    • University of Kiel
    • Institute of Theoretical Physics and Astrophysics, Kiel University, Germany
    • Univ Kiel
    • CAU Kiel, Germany

  • Michael Bonitz

    • Kiel University
    • ITAP, University of Kiel
    • University of Kiel
    • Institute of Theoretical Physics and Astrophysics, Kiel University, Germany
    • Institut für Theoretische Physik und Astrophysik, Christian-Albrechts-Universität zu Kiel
    • Univ Kiel
    • CAU Kiel, Germany

  View abstract →

• Modeling the Dynamics of Complex Energy Materials with Machine Learning

  Invited

  March 15, 2021, 4:48 PM – March 15, 2021, 5:24 PM

  Presenters

  • Nongnuch Artrith

    • Columbia Center for Computational Electrochemistry, Columbia University

  Authors

  • Nongnuch Artrith

    • Columbia Center for Computational Electrochemistry, Columbia University

  View abstract →

• Accurate many-body repulsive potentials for density-functional tight binding from deep tensor neural networks

  ORAL

  March 15, 2021, 5:24 PM – March 15, 2021, 5:36 PM

  Presenters

  • Leonardo Medrano Sandonas

    • Department of Physics and Materials Science, University of Luxembourg

  Authors

  • Leonardo Medrano Sandonas

    • Department of Physics and Materials Science, University of Luxembourg

  • Martin Stoehr

    • University of Luxembourg
    • Department of Physics and Materials Science, University of Luxembourg
    • University of Luxembourg Limpertsberg

  • Alexandre Tkatchenko

    • University of Luxembourg Limpertsberg
    • University of Luxembourg
    • Department of Physics and Materials Science, University of Luxembourg
    • Univ Luxembourg

  View abstract →

• Improving Molecular Force Fields Across Configurational Space by Combining Supervised and Unsupervised Machine Learning

  ORAL

  March 15, 2021, 5:36 PM – March 15, 2021, 5:48 PM

  Presenters

  • Grgory Cordeiro Fonseca

    • University of Luxembourg Limpertsberg

  Authors

  • Grgory Cordeiro Fonseca

    • University of Luxembourg Limpertsberg

  • Igor Poltavskyi

    • University of Luxembourg Limpertsberg

  • Valentin Vassilev Galindo

    • University of Luxembourg Limpertsberg
    • Univ Luxembourg

  • Alexandre Tkatchenko

    • University of Luxembourg Limpertsberg
    • University of Luxembourg
    • Department of Physics and Materials Science, University of Luxembourg
    • Univ Luxembourg

  View abstract →

• Central Moment Lattice Boltzmann Schemes with Fokker-Planck Guided Collision for Simulation of Multiphase Flows with Surfactant Effects and Turbulence

  ORAL

  March 15, 2021, 5:48 PM – March 15, 2021, 6:00 PM

  Presenters

  • William Schupbach

    • University of Colorado, Denver

  Authors

  • William Schupbach

    • University of Colorado, Denver

  • Kannan Premnath

    • University of Colorado, Denver

  View abstract →