Bulletin of the American Physical Society

2024 APS March Meeting

Monday–Friday, March 4–8, 2024; Minneapolis & Virtual

Session Index

Session N62: Emerging Trends in Molecular Dynamics Simulations and Machine Learning III

Sponsoring Units: DCOMP
Chair: Ken-ichi Nomura, University of Southern California
Room: 208CD

Wednesday, March 6, 2024 11:30AM - 12:06PM		N62.00001: Exascale Electronic Structure and Quantum Transport Calculations Invited Speaker: Jerzy Bernholc
Wednesday, March 6, 2024 12:06PM - 12:18PM		N62.00002: Controlling Ferroelectric Domains in Moire MoS₂ Anikeya Aditya, Ken-ichi Nomura, Rajiv K Kalia, Aiichiro Nakano, Priya Vashishta
Wednesday, March 6, 2024 12:18PM - 12:30PM		N62.00003: Hydrogen Diffusion through Polymer Using Deep Reinforcement Learning Tian Sang, Ken-ichi Nomurra, Rajiv K Kalia, Aiichiro Nakano, Priya Vashishta
Wednesday, March 6, 2024 12:30PM - 12:42PM		N62.00004: Neural Network Quantum Molecular Dynamics Simulation of Topological Defects in YMnO₃ Manganite Jingxin Zhang
Wednesday, March 6, 2024 12:42PM - 12:54PM		N62.00005: Indirect Learning of an Interatomic Potential to Model the Phase-Change Material Ge₂Sb₂Te₅ Owen Dunton, Tom Arbaugh, Francis W Starr
Wednesday, March 6, 2024 12:54PM - 1:30PM		N62.00006: Materials Discovery Using Simulations and Deep Learning Uwe Bergmann
Wednesday, March 6, 2024 1:30PM - 1:42PM		N62.00007: Investigating Water Adsorption in Amine-Appended Metal-Organic Frameworks using Density Functional Theory-Derived Neural Network Potentials Pedro Guimarães Martins, Yusuf Shaidu, Eric Taw, Alex Smith, Jeffrey B Neaton
Wednesday, March 6, 2024 1:42PM - 1:54PM		N62.00008: Hole Doping of Hydrogenated Diamond by MoO₃: Effect of Oxygen Vacancy Liqiu Yang, Ken-ichi Nomura, Aravind Krishnamoorthy, Thomas M Linker, Rajiv K Kalia, Aiichiro Nakano, Priya Vashishta
Wednesday, March 6, 2024 1:54PM - 2:06PM		N62.00009: Uncertainty Estimation and Robust Training of Materials Graph Neural Network Models Ji Qi, Shyue Ping Ong
Wednesday, March 6, 2024 2:06PM - 2:18PM		N62.00010: Oral: Denoising of Transmission Electron Microscopic Data Rajiv K Kalia, Yash Gandhi, Agus Poerwoprajitno, Hardik Fulfagar, John Watt, Dale Huber
Wednesday, March 6, 2024 2:18PM - 2:30PM		N62.00011: Uncertainty-aware machine learning surrogates of molecular dynamics simulations Fanbo Sun, Vikram Jadhao

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Bulletin of the American Physical Society

2024 APS March Meeting

Monday–Friday, March 4–8, 2024; Minneapolis & Virtual

Session Index

Session N62: Emerging Trends in Molecular Dynamics Simulations and Machine Learning III

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