Monday, March 15, 2021
11:30AM - 12:06PM
Live
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B22.00001: Neural Network Ab-initio Molecular Dynamics (NNAIMD) for Water and Covalent Glasses
Invited Speaker:
Ken-ichi Nomura
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Monday, March 15, 2021
12:06PM - 12:18PM
Live
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B22.00002: Tensor-Field Molecular Dynamics - A Highly Accurate and Data-Efficient Interatomic Potential from SE(3)-equivariant Graph Neural Networks
Simon Batzner, Tess Smidt, Lixin Sun, Jonathan Mailoa, Mordechai C Kornbluth, Boris Kozinsky
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Monday, March 15, 2021
12:18PM - 12:30PM
Live
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B22.00003: Thermodynamic properties by on-the-fly machine-learned interatomic potentials: thermal transport and phase transitions of zirconia
Carla Verdi, Ferenc Karsai, Ryosuke Jinnouchi, Georg Kresse
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Monday, March 15, 2021
12:30PM - 12:42PM
Live
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B22.00004: Neural network molecular dynamics of ferroelectric domain boundary
Anikeya Aditya, Ken-ichi Nomura, Thomas Linker, Rajiv K Kalia, Aravind Krishnamoorthy, Aiichiro Nakano, Kohei Shimamura, Fuyuki Shimojo, Subodh C Tiwari, Priya Vashishta
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Monday, March 15, 2021
12:42PM - 12:54PM
Live
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B22.00005: Accurate and Efficient ML Force Fields for Hundreds of Atoms
Stefan Chmiela, Valentin Vassilev Galindo, Huziel Sauceda, Klaus-Robert Muller, Alexandre Tkatchenko
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Monday, March 15, 2021
12:54PM - 1:06PM
Live
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B22.00006: A Fourth-Generation High-Dimensional Neural Network Potential with Accurate Electrostatics Including Non-local Charge Transfer
Jonas Finkler, Tsz Wai Ko, Stefan A Goedecker, Jorg Behler
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Monday, March 15, 2021
1:06PM - 1:18PM
Live
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B22.00007: BIGDML: Efficient Gradient-Domain Machine Learning Force Fields for Materials
Huziel Sauceda, Luis Eduardo Gálvez-González, Stefan Chmiela, Lauro Oliver Paz-Borbón, Klaus-Robert Muller, Alexandre Tkatchenko
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Monday, March 15, 2021
1:18PM - 1:30PM
Live
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B22.00008: The effects of different exchange and correlation functionals on Neural Networks for water
Luana Pedroza, Alberto Torres, Alexandre R Rocha
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Monday, March 15, 2021
1:30PM - 1:42PM
Live
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B22.00009: Quantum parallel algorithm for the thermal canonical ensemble
Toshiaki Iitaka
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Monday, March 15, 2021
1:42PM - 1:54PM
Live
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B22.00010: An adaptive-mesh, GPU-accelerated, and optimally error-controlled special relativistic hydrodynamics code
Po-Hsun Tseng, Hsi-Yu Schive, Tzihong Chiueh
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Monday, March 15, 2021
1:54PM - 2:06PM
Live
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B22.00011: A Numerical Code for Automated Calculation of Coarse-Grained Potentials using the Iterative Boltzmann Inversion (IBI) Method
Lilian Johnson, T. Khanh Hoang, Frederick Phelan
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Monday, March 15, 2021
2:06PM - 2:18PM
Live
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B22.00012: Differentiable Molecular Simulations
Wujie Wang, Simon Axelrod, Rafael Gomez-Bombarelli
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Monday, March 15, 2021
2:18PM - 2:30PM
Live
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B22.00013: Machine learning dielectric constant of water in a large pressure-temperature range
HOU RUI, QUAN YUHUI, Ding Pan
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