Monday, March 6, 2023
3:00PM - 3:36PM
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D60.00001: Exascale Simulations of Quantum Materials Guided by AI and Quantum Computing
Invited Speaker:
Aiichiro Nakano
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Monday, March 6, 2023
3:36PM - 3:48PM
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D60.00002: Large scale simulations of soft materials with equivariant deep learning potentials
Simon L Batzner, Albert Musaelian, Boris Kozinsky
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Monday, March 6, 2023
3:48PM - 4:00PM
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D60.00003: Multi-Scale Neural Network Molecular Dynamics Simulations for Polar Topology Control in Next Generation Ferroelectric Materials.
Thomas M Linker, Ken-ichi Nomura, Shogo Fukushima, Rajiv K Kalia, Aravind Krishnamoorthy, Aiichiro Nakano, Kohei Shimamura, Fuyuki Shimojo, Priya Vashishta
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Monday, March 6, 2023
4:00PM - 4:12PM
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D60.00004: Learning the committor probability using data-driven path collective variables
Arthur France-Lanord, Hadrien Vroylandt, Fabio Pietrucci, Benjamin Rotenberg, A. Marco Saitta, Mathieu Salanne
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Monday, March 6, 2023
4:12PM - 4:24PM
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D60.00005: Billions of Atoms with Machine Learning Interatomic Potentials: Application to Direct Heterogeneous Reactive Dynamics
Anders Johansson, Yu Xie, Cameron J Owen, Jin Soo Lim, Lixin Sun, Jonathan P Vandermause, Boris Kozinsky
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Monday, March 6, 2023
4:24PM - 4:36PM
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D60.00006: Machine learning based force-fields for strongly anharmonic materials
Martin Callsen, Mei-Yin Chou
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Monday, March 6, 2023
4:36PM - 5:12PM
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D60.00007: DFT aided machine learning interatomic potentials for realistic simulations of low dimensional system
Invited Speaker:
Duy Le
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Monday, March 6, 2023
5:12PM - 5:24PM
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D60.00008: Decoding the Hydrogen Bond Network of Water in Carbon Nanotubes with Atomistic Simulations
Marcos Calegari Andrade, Tuan Anh Pham
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Monday, March 6, 2023
5:24PM - 5:36PM
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D60.00009: Kibble-Zurek Scaling Study of Phase Transition in Barium Titanate (BaTiO3)
Nitish Baradwaj, Aravind Krishnamoorthy, Ken-ichi Nomurra, Aiichiro Nakano, Rajiv K Kalia, Priya Vashishta
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Monday, March 6, 2023
5:36PM - 5:48PM
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D60.00010: Indicator configuration: An information-matching method of data reduction for training interatomic potential
Yonatan Kurniawan, Mark K Transtrum, Cody L Petrie, Dylan B Bailey
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