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Emerging Trends in MD Simulations and Machine Learning II

FOCUS · C22 · ID: 381216

Presentations

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

    ORAL

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    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

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

    ORAL

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    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)

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  • Learning electron densities in condensed-phase space

    ORAL

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    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

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  • Flexible Molecules Need More Flexible Machine Learning Force Fields

    ORAL

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    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

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  • Network structure of non-equilibrium quantum transport models.

    ORAL

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    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

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

    ORAL

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    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

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

    ORAL

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    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

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

    ORAL

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    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

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

    ORAL

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    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 →