Emerging Trends in Molecular Dynamics Simulations and Data Analytics IV
FOCUS · R21 ·
Presentations
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Drug-membrane permeabilities across chemical space
Invited
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Presenters
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Tristan Bereau
- Max Planck Institute for Polymer Research
Authors
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Roberto Menichetti
- Max Planck Institute for Polymer Research
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Kiran H. Kanekal
- Max Planck Institute for Polymer Research
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Tristan Bereau
- Max Planck Institute for Polymer Research
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Simultaneous structure exploration and machine-learned potential fitting
ORAL
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Presenters
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Noam Bernstein
- Center for Computational Materials Science, US Naval Research Laboratory, Washington, DC 20375, USA
- United States Naval Research Laboratory
- Naval Research Laboratory
Authors
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Noam Bernstein
- Center for Computational Materials Science, US Naval Research Laboratory, Washington, DC 20375, USA
- United States Naval Research Laboratory
- Naval Research Laboratory
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Gábor Csányi
- Cambridge University
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Volker L Deringer
- Cambridge University
- University of Cambridge
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Adaptive multiple time scales mapping in heterogeneous molecular simulation, a hierarchical domain decomposition approach
ORAL
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Presenters
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Horacio Andres Vargas Guzman
- Theory, Max Planck Institute for Polymer Research
Authors
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Horacio Andres Vargas Guzman
- Theory, Max Planck Institute for Polymer Research
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Hideki kobayashi
- Theory Research Interest Group, University of Cambridge
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Identifying 1H/2T Phases and Defects in MoS<sub>2 </sub>Using Boltzmann Machines
ORAL
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Presenters
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Jeremy Liu
- University of Southern California
Authors
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Jeremy Liu
- University of Southern California
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Rajiv Kalia
- University of Southern California
- Physics, University of Southern California
- Physics & Astronomy, University of Southern California
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Ke-Thia Yao
- Information Sciences Institute
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Polarizable Gaussian Multipole Framework for Electrostatic Interactions in Biomolecules
ORAL
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Presenters
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Haixin Wei
- Materials Science and Engineering, University of California, Irvine
Authors
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Haixin Wei
- Materials Science and Engineering, University of California, Irvine
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Junmei Wang
- Pharmaceutical Sciences, University of Pittsburgh
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Piotr Cieplak
- SBP Medical Discovery Institute
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Yong Duan
- University of California, Davis
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Ray Luo
- University of California, Irvine
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Achieving Quantum-Accurate Condensed-Phase Reactive Simulations through Machine-Learned Force Fields
ORAL
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Presenters
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Rebecca Lindsey
- Lawrence Livermore Natl Lab
- Lawrence Livermore National Laboratory
Authors
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Rebecca Lindsey
- Lawrence Livermore Natl Lab
- Lawrence Livermore National Laboratory
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Laurence Fried
- Lawrence Livermore Natl Lab
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Nir Goldman
- Lawrence Livermore National Laboratory
- Lawrence Livermore Natl Lab
- Materials Science Division, Lawrence Livermore National Laboratory
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Sorin Bastea
- Lawrence Livermore Natl Lab
- Lawrence Livermore National Laboratory
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Quantum-simulation-informed machine learning of dynamic properties of two-dimensional and layered materials
ORAL
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Presenters
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Lindsay Bassman
- University of Southern California
Authors
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Lindsay Bassman
- University of Southern California
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Aravind Krishnamoorthy
- University of Southern California
- Physics & Astronomy, University of Southern California
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Pankaj Rajak
- University of Southern California
- Argonne national laboratory
- Argonne Leadership Computing Facility, Argonne National Laboratory
- Physics & Astronomy, University of Southern California
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Fuyuki Shimojo
- Kumamoto University
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Rajiv Kalia
- University of Southern California
- Physics, University of Southern California
- Physics & Astronomy, University of Southern California
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Aiichiro Nakano
- University of Southern California
- Physics, University of Southern California
- Physics & Astronomy, University of Southern California
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Priya Vashishta
- University of Southern California
- Physics, University of Southern California
- Collaboratory for Advanced Computing and Simulations, University of Southern California
- Physics & Astronomy, University of Southern California
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Active Learning of Uniformly Accurate Deep Potential Models for Multicomponent Systems
ORAL
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Presenters
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Linfeng Zhang
- Princeton University
Authors
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Linfeng Zhang
- Princeton University
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De-Ye Lin
- Institute of Applied Physics and Computational Mathematics
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Han Wang
- Laboratory of Computational Physics
- Institute of Applied Physics and Computational Mathematics
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Roberto Car
- Princeton University
- Chemistry, Princeton University
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Weinan E
- Princeton University
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Metallization of the Si(001) surface: An atomistic study using a neural network potential
ORAL
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Presenters
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Sonali Joshi
- University of Central Florida
Authors
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Sonali Joshi
- University of Central Florida
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Duy Le
- University of Central Florida
- Department of Physics, University of Central Florida
- Physics, University of Central Florida
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Talat S. Rahman
- University of Central Florida
- Department of Physics, University of Central Florida
- Physics, University of Central Florida
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Datasets of Unusual Size: Benchmark Databases of Non-Covalent Interaction Energies of CCSD(T)/CBS Accuracy
ORAL
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Presenters
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Elizabeth Decolvenaere
- D. E. Shaw Research
Authors
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Elizabeth Decolvenaere
- D. E. Shaw Research
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Robert T McGibbon
- D. E. Shaw Research
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Andrew Garvin Taube
- D. E. Shaw Research
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Alexander G Donchev
- D. E. Shaw Research
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John L Klepeis
- D. E. Shaw Research
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David E. Shaw
- D. E. Shaw Research
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Accelerating atomistic modelling with active learning
ORAL
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Presenters
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Jonathan Vandermause
- Harvard University
Authors
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Jonathan Vandermause
- Harvard University
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Steven Torrisi
- Harvard University
- Physics, Harvard University
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Simon Batzner
- Harvard University
- John A. Paulson School of Engineering and Applied Sciences, Harvard University
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Alexie M Kolpak
- Massachusetts Institute of Technology
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Boris Kozinsky
- Harvard University
- John A. Paulson School of Engineering and Applied Sciences, Harvard University
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Designing High-strength Carbon-nanotube Polymer Composites Using Reinforcement Learning Algorithms Integrated with Molecular Dynamics Simulations
ORAL
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Presenters
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Aowabin Rahman
- Department of Mechanical Engineering, University of Utah
Authors
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Aowabin Rahman
- Department of Mechanical Engineering, University of Utah
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Matthew Radue
- Department of Mechanical Engineering-Engineering Mechanics, Michigan Technological University
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Gregory Odegard
- Department of Mechanical Engineering-Engineering Mechanics, Michigan Technological University
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Michael Czabaj
- Department of Mechanical Engineering, University of Utah
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Prathamesh Deshpande
- Department of Mechanical Engineering-Engineering Mechanics, Michigan Technological University
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Ashley Spear
- Department of Mechanical Engineering, University of Utah
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"Azide and Alkyne CHARMM Parameterization with the Force Field took kit (ffTK) and Unnatural Amino Acid (uAA) Protein Simulation"
ORAL
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Presenters
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Addison Smith
- Brigham Young University
Authors
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Addison Smith
- Brigham Young University
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Thomas Knotts IV
- Brigham Young University
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