Emerging Trends in Molecular Dynamics Simulations and Machine Learning III
FOCUS · N62 · ID: 2155776
Presentations
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Exascale Electronic Structure and Quantum Transport Calculations
ORAL · Invited
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Presenters
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Jerry Bernholc
University of North Carolina, North Carolina State University
Authors
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Jerry Bernholc
University of North Carolina, North Carolina State University
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Controlling Ferroelectric Domains in Moire MoS<sub>2</sub>
ORAL
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Presenters
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Anikeya Aditya
University of Southern California
Authors
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Anikeya Aditya
University of Southern California
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Ken-ichi Nomurra
University of Southern California, Univ of Southern California
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Rajiv K Kalia
University of Southern California, Univ of Southern California
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Aiichiro Nakano
University of Southern California
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Priya Vashishta
University of Southern California
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Hydrogen Diffusion through Polymer Using Deep Reinforcement Learning
ORAL
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Publication: paper submitted to NeurIPS workshop on Sept. 2023
Presenters
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Tian Sang
University of Southern California
Authors
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Tian Sang
University of Southern California
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Ken-ichi Nomurra
University of Southern California, Univ of Southern California
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Rajiv K Kalia
University of Southern California, Univ of Southern California
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Aiichiro Nakano
University of Southern California
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Priya Vashishta
University of Southern California
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Neural Network Quantum Molecular Dynamics Simulation of Topological Defects in YMnO<sub>3</sub> Manganite
ORAL
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Presenters
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Jingxin Zhang
University of Southern California
Authors
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Jingxin Zhang
University of Southern California
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Indirect Learning of an Interatomic Potential to Model the Phase-Change Material Ge<sub>2</sub>Sb<sub>2</sub>Te<sub>5</sub>
ORAL
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Presenters
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Owen Dunton
Wesleyan University
Authors
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Owen Dunton
Wesleyan University
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Tom Arbaugh
Wesleyan University
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Francis W Starr
Wesleyan University
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Materials Discovery Using Simulations and Deep Learning
ORAL
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Presenters
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Uwe Bergmann
University of Wisconsin
Authors
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Uwe Bergmann
University of Wisconsin
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Investigating Water Adsorption in Amine-Appended Metal-Organic Frameworks using Density Functional Theory-Derived Neural Network Potentials
ORAL
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Presenters
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Pedro Guimarães Martins
University of California, Berkeley
Authors
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Pedro Guimarães Martins
University of California, Berkeley
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Yusuf Shaidu
University of California, Berkeley
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Eric Taw
MIT Lincoln Laboratory
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Alex Smith
University of California, Berkeley
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Jeffrey B Neaton
Lawrence Berkeley National Laboratory and UC-Berkeley
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Hole Doping of Hydrogenated Diamond by MoO<sub>3</sub>: Effect of Oxygen Vacancy
ORAL
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Presenters
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Liqiu Yang
University of Southern California
Authors
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Liqiu Yang
University of Southern California
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Ken-ichi Nomurra
University of Southern California, Univ of Southern California
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Aravind Krishnamoorthy
University of Southern California
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Thomas M Linker
Stanford PULSE Institute.
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Rajiv K Kalia
University of Southern California, Univ of Southern California
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Aiichiro Nakano
University of Southern California
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Priya Vashishta
University of Southern California
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Uncertainty Estimation and Robust Training of Materials Graph Neural Network Models
ORAL
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Presenters
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Ji Qi
University of California San Diego
Authors
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Ji Qi
University of California San Diego
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Shyue Ping Ong
University of California, San Diego
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Oral: Denoising of Transmission Electron Microscopic Data
ORAL
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Presenters
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Yash Gandhi
University of Southern California
Authors
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Rajiv K Kalia
University of Southern California, Univ of Southern California
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Yash Gandhi
University of Southern California
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Agus Poerwoprajitno
Sandia National Laboratory
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Hardik Fulfagar
University of Illinois at Urbana
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John Watt
Los Alamos National Laboratory
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Dale Huber
Sandia National Laboratory
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Uncertainty-aware machine learning surrogates of molecular dynamics simulations
ORAL
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Presenters
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Fanbo Sun
Indiana University
Authors
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Fanbo Sun
Indiana University
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Vikram Jadhao
Indiana University Bloomington
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