Emerging Trends in Molecular Dynamics Simulations and Machine Learning VI

Presentations

• Prediction of Metal-Organic Framework Adsorption Isotherms using Ab Initio derived Neural Network Potentials

  ORAL

  March 9, 2023, 2:30 PM – March 9, 2023, 2:42 PM

  Presenters

  • Pedro Guimarães Martins

    University of California, Berkeley

  Authors

  • Pedro Guimarães Martins

    University of California, Berkeley

  • Yusuf Shaidu

    University of California, Berkeley

  • Eric Taw

    University of California, Berkeley

  • Alex Smith

    University of California, Berkeley

  • Jeffrey B Neaton

    Lawrence Berkeley National Laboratory, University of California, Berkeley, Department of Physics, University of California, Berkeley; Materials Sciences Division, Lawrence Berkeley National Laboratory; Kavli Energy NanoScience Institute at Berkeley

  View abstract →

• Representing Fly Behavior with Recurrent Neural Networks

  ORAL

  March 9, 2023, 2:42 PM – March 9, 2023, 2:54 PM

  Presenters

  • Ishan Saran

    Yale University

  Authors

  • Ishan Saran

    Yale University

  View abstract →

• Thermal Conductivity of Amine-Appended Metal-Organic Frameworks for Carbon Capture using Neural Network Interatomic Potentials

  ORAL

  March 9, 2023, 2:54 PM – March 9, 2023, 3:06 PM

  Presenters

  • Yusuf Shaidu

    University of California, Berkeley

  Authors

  • Yusuf Shaidu

    University of California, Berkeley

  • Jeffrey B Neaton

    Lawrence Berkeley National Laboratory, University of California, Berkeley, Department of Physics, University of California, Berkeley; Materials Sciences Division, Lawrence Berkeley National Laboratory; Kavli Energy NanoScience Institute at Berkeley

  View abstract →

• Simulation of High-Generation Phytoglycogen Dendrimers Interacting with Charged, Hydrophobic Molecules

  ORAL

  March 9, 2023, 3:06 PM – March 9, 2023, 3:18 PM

  Presenters

  • Benjamin E Morling

    Univ of Guelph

  Authors

  • Benjamin E Morling

    Univ of Guelph

  • Sylvia M Luyben

    Univ of Guelph

  • Robert A Wickham

    Univ of Guelph

  • John R Dutcher

    Univ of Guelph

  View abstract →

• Modeling Excited-State Dynamics for Polariton Chemistry with Hierarchically Interacting Particle Neural Network

  ORAL

  March 9, 2023, 3:18 PM – March 9, 2023, 3:30 PM

  Presenters

  • Xinyang Li

    Los Alamos National Laboratory

  Authors

  • Xinyang Li

    Los Alamos National Laboratory

  • Yu Zhang

    Los Alamos National Laboratory, Los Alamos National Lab

  • Sergei Tretiak

    Los Alamos National Laboratory, Los Alamos National Lab

  • Kipton M Barros

    Los Alamos Natl Lab, Theoretical Division and CNLS, Los Alamos National Laboratory

  • Nicholas E Lubbers

    Los Alamos National Laboratory

  • Alice Allen

    Los Alamos National Lab

  • Ben T Nebgen

    Los Alamos Natl Lab

  • Sakib Matin

    Boston University, Los Alamos National Laboratory

  View abstract →

• Optimal Development of Transferable Machine Learning Interatomic Potentials using Active Learning

  ORAL

  March 9, 2023, 3:30 PM – March 9, 2023, 3:42 PM

  Presenters

  • David O Montes de Oca Zapiain

    Sandia National laboratories

  Authors

  • David O Montes de Oca Zapiain

    Sandia National laboratories

  • Mitchell A Wood

    Sandia National Laboratories

  • Dionysios Sema

    Sandia National Laboratories, Massachusetts Institute of Technology

  • Aidan P Thompson

    Sandia National Laboratories

  View abstract →

• Physics-Guided Problem Decomposition for Scaling Deep Learning of Quantum Spin Models

  ORAL

  March 9, 2023, 3:42 PM – March 9, 2023, 3:54 PM

  Publication: arXiv:2202.05994

  Presenters

  • Wei-Cheng Lee

    Binghamton University

  Authors

  • Wei-Cheng Lee

    Binghamton University

  • Sangeeta Srivastava

    Ohio State University

  • Samuel Olin

    Binghamton University

  • Viktor A Podolskiy

    University of Massachusetts Lowell

  • Anuj Karpatne

    Virginia Tech

  • Anish Arora

    Ohio State University

  View abstract →

• Sample Size Determination for Machine Learning Surrogates of Molecular Dynamics Simulations

  ORAL

  March 9, 2023, 3:54 PM – March 9, 2023, 4:06 PM

  Presenters

  • Fanbo Sun

    Indiana University Bloomington

  Authors

  • Fanbo Sun

    Indiana University Bloomington

  • Kadupitiya JCS

    Microsoft

  • Vikram Jadhao

    Indiana University Bloomington

  View abstract →

• Interpretable machine learning analysis of quantum gas microscopy data of doped Fermi-Hubbard model

  ORAL

  March 9, 2023, 4:06 PM – March 9, 2023, 4:18 PM

  Presenters

  • YANJUN LIU

    Cornell University

  Authors

  • YANJUN LIU

    Cornell University

  • Yao Wang

    Clemson University

  • Henning Schloemer

    Ludwig-Maximilians-Universitaet (LMU-Munich)

  • Annabelle Bohrdt

    Harvard University and ITAMP

  • Timon A Hilker

    Max Planck Institute of Quantum Optics

  • Fabian Grusdt

    LMU Munich

  • Immanuel Bloch

    Max Planck Institute for Quantum Optics

  • Eun-Ah Kim

    Cornell University

  • Joannis Koepsell

    Max Planck Institute of Quantum Optics

  • Dominik Bourgund

    Max Planck Institute of Quantum Optics

  • Sarah Hirthe

    Max Planck Institute of Quantum Optics

  • Guillaume Salomon

    Max Planck Institute for Plasma Physics

  • Christian Gross

    Max Planck Institute for Plasma Physics

  • Pimonpan Sompet

    Max Planck Institute for Quantum Optics

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• Bitstring-ChiFc: machine learning Fisher Information Metric from bitstrings

  ORAL

  March 9, 2023, 4:18 PM – March 9, 2023, 4:30 PM

  Presenters

  • Victor Kasatkin

    University of Southern California

  Authors

  • Victor Kasatkin

    University of Southern California

  • Itay Hen

    University of Southern California

  • Nic Ezzell

    University of Southern California

  • Utkarsh Mishra

    University of Southern California

  • Daniel A Lidar

    University of Southern California

  • Lalit Gupta

    Univ of Southern California

  • Evgeny Mozgunov

    University of Southern California

  View abstract →

• Kinetic isotope effects for excited-state gas-phase reactions: A surface-hopping ab initio molecular dynamics study

  ORAL

  March 9, 2023, 4:30 PM – March 9, 2023, 4:42 PM

  Publication: Kinetic isotope effects for dissociative recombination of tritiated ketenyl ion (3HCCO+): A surface-hopping ab initio molecular dynamics study

  Presenters

  • Richard A Messerly

    Los Alamos National Laboratory

  Authors

  • Richard A Messerly

    Los Alamos National Laboratory

  • Brendan Gifford

    Los Alamos National Laboratory

  • Ivana Gonzales

    Los Alamos National Laboratory

  • Troy Holland

    Los Alamos National Laboratory

  View abstract →

• Investigation on Multi-Pass Ultra-Precision Cutting of Sapphire Using Molecular Dynamic Simulations

  ORAL

  March 9, 2023, 4:42 PM – March 9, 2023, 4:54 PM

  Presenters

  • Yiyang Du

    University of Cincinnati

  Authors

  • Yiyang Du

    University of Cincinnati

  • Dalei Xi

    University of Cincinnati

  • Aditya Nagaraj

    University of Wisconsin, Madison

  • Suk Bum Kwon

    University of Wisconsin, Madison

  • Dae Nyoung Kim

    University of Wisconsin, Madison

  • Sangkee Min

    University of Wisconsin, Madison

  • Woo Kyun Kim

    University Of Cincinnati

  View abstract →