Thursday, March 17, 2022
8:00AM - 8:36AM
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S46.00001: AI-driven modeling of quantum materials architectures
Invited Speaker:
Rajiv K Kalia
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Thursday, March 17, 2022
8:36AM - 8:48AM
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S46.00002: Deep potential molecular dynamics of water self-ionization
Marcos C Andrade, Roberto Car, Annabella Selloni
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Thursday, March 17, 2022
8:48AM - 9:00AM
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S46.00003: Dynamics of Wrinkle-Ridge Transition in Graphene Supported on a Polymer: Quantum Molecular Dynamics Simulations
Anikeya Aditya, Shogo Fukushima, Ankit Mishra, Ken-ichi Nomura, Fuyuki Shimojo, Aiichiro Nakano, Priya Vashishta, Rajiv K Kalia, Mark J Stevens
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Thursday, March 17, 2022
9:00AM - 9:12AM
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S46.00004: A Critical Assessment of Neural Network Potentials for Water and the Role of Nuclear Quantum Effects through the Van Hove Correlation Function
Murali Gopal Muraleedharan, Paul Kent
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Thursday, March 17, 2022
9:12AM - 9:24AM
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S46.00005: Many-body interatomic potential with Bayesian active learning, an application ofSiC
Yu Xie
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Thursday, March 17, 2022
9:24AM - 10:00AM
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S46.00006: Structural optimization using learned optimizers and graph neural networks
Invited Speaker:
Ekin D Cubuk
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Thursday, March 17, 2022
10:00AM - 10:12AM
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S46.00007: Opto-Electro-Mechanical control of Ferroelectric Topological Structures for Ultralow Power Topotronic Devices using Hybrid Neural Network Quantum Molecular Dynamics and Molecular Mechanics Simulations
Thomas M Linker, Ken-ichi Nomurra, Shogo Fukshima, Rajiv K Kalia, Aravind Krishnamoorthy, Aiichiro Nakano, Kohei Shimamura, Fuyuki Shimojo, Priya Vashishta
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Thursday, March 17, 2022
10:12AM - 10:24AM
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S46.00008: Active learning of reactive Bayesian force fields: Application to heterogeneous catalysis dynamics of H/Pt
Jonathan P Vandermause, Yu Xie, Jin Soo Lim, Cameron J Owen, Boris Kozinsky
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Thursday, March 17, 2022
10:24AM - 10:36AM
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S46.00009: Committee Disagreement Biased Active Learning of Interatomic Potentials
Michael J Waters, James M Rondinelli
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Thursday, March 17, 2022
10:36AM - 10:48AM
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S46.00010: Ab Initio Thermodynamics of Ferroelectrics: The case of PbTiO3
Pinchen Xie, Yixiao Chen, Weinan E, Roberto Car
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Thursday, March 17, 2022
10:48AM - 11:00AM
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S46.00011: Designing Machine Learning Surrogates using Outputs of Molecular Dynamics Simulations as Soft Labels
Jayanath Chamindu Sandanuwan K Kadupitige, Nasim Anousheh, Vikram Jadhao
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