Emerging Trends in Molecular Dynamics Simulations and Machine Learning V

Presentations

• Predicting phase preferences of transition metal dichalcogenides using machine learning techniques

  ORAL · Invited

  March 8, 2023, 6:00 PM – March 8, 2023, 6:36 PM

  Publication: Pankaj Kumar, Vinit Sharma, Sharmila N. Shirodkar, and Pratibha Dev, "Predicting phase preferences of two-dimensional transition metal dichalcogenides using machine learning," Phys. Rev. Materials 6, 094007 (2022)

  Presenters

  • Pratibha Dev

    Howard University

  Authors

  • Pratibha Dev

    Howard University

  • Pankaj Kumar

    Howard University

  • Sharmila N Shirodkar

    Howard University

  • Vinit Sharma

    National Institute for Computational Sciences, Oak Ridge National Laboratory

  View abstract →

• Surface doping of MoO_3-xon hydrogenated diamond

  ORAL

  March 8, 2023, 6:36 PM – March 8, 2023, 6:48 PM

  Presenters

  • Liqiu Yang

    University of Southern California

  Authors

  • Liqiu Yang

    University of Southern California

  • Thomas M Linker

    University of Southern California

  • Aravind Krishnamoorthy

    University of Southern California

  • Ken-ichi Nomura

    University of Southern California, Univ of Southern California

  • Rajiv K Kalia

    Univ of Southern California

  • Aiichiro Nakano

    University of Southern California

  • Priya Vashishta

    University of Southern California

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• Supercharging semi-empirical Quantum Chemistry with Machine Learning

  ORAL

  March 8, 2023, 6:48 PM – March 8, 2023, 7:00 PM

  Presenters

  • Martin Stoehr

    University of Luxembourg Limpertsberg, Stanford University

  Authors

  • Martin Stoehr

    University of Luxembourg Limpertsberg, Stanford University

  • Todd J Martinez

    Stanford Univ

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• Efficient calculation of χ parameters for polymer interactions from simulation

  ORAL

  March 8, 2023, 7:00 PM – March 8, 2023, 7:12 PM

  Publication: 1. (Planned paper): "Facile determination of Chi-parameters from atomistic polymer simulations." (In preparation)

  Presenters

  • Kevin Shen

    University of California, Santa Barbara

  Authors

  • Kevin Shen

    University of California, Santa Barbara

  • Glenn H Fredrickson

    University of California, Santa Barbara

  • M. Scott Shell

    Univeristy of California, Santa Barbara, University of California, Santa Barbara

  • My Nguyen

    University of California, Santa Barbara

  • Charles Li

    University of California, Santa Barbara

  • Dan Sun

    UCSB

  • Nick Sherck

    University of California, Santa Barbara

  • Paul R Irving

    University of Texas at Austin

  • Venkatraghavan Ganesan

    University of Texas at Austin, The University of Texas at Austin

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• First-principles path-integral molecular dynamics study of ferroelectricity and isotope effects in KDP crystals with deep neural networks

  ORAL

  March 8, 2023, 7:12 PM – March 8, 2023, 7:24 PM

  Presenters

  • Bingjia Yang

    Princeton University

  Authors

  • Bingjia Yang

    Princeton University

  • Pinchen Xie

    Princeton University

  • Roberto Car

    Princeton University

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• Sobolev Sampling of Free Energy Landscapes

  ORAL

  March 8, 2023, 7:24 PM – March 8, 2023, 7:36 PM

  Publication: Zubieta Rico, Pablo F., and de Pablo, Juan J. "Sobolev Sampling of Free Energy Landscapes." arXiv:2202.01876.

  Presenters

  • Pablo Zubieta

    University of Chicago

  Authors

  • Pablo Zubieta

    University of Chicago

  • Juan J De Pablo

    University of Chicago

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• Modified metal-assisted exfoliation for low disorder, large monolayer devices

  ORAL

  March 8, 2023, 7:36 PM – March 8, 2023, 7:48 PM

  Presenters

  • Yangchen He

    University of Wisconsin Madison

  Authors

  • Yangchen He

    University of Wisconsin Madison

  • Daniel Rhodes

    University of Wisconsin - Madison

  View abstract →