Bulletin of the American Physical Society

APS March Meeting 2021

Volume 66, Number 1

Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA

Session Index

Session J22: Emerging Trends in MD Simulations and Machine Learning IV

Focus Live

Show Abstracts

Sponsoring Units: DCOMP GDS DSOFT DPOLY
Chair: Aravind Krishnamoorthy, Univ of Southern California

Tuesday, March 16, 2021 3:00PM - 3:36PM Live		J22.00001: Multi-Task Reinforcement Learning for Autonomous Material Design Invited Speaker: Pankaj Rajak
Tuesday, March 16, 2021 3:36PM - 3:48PM Live		J22.00002: Fast Bayesian Force Fields from Active Learning: Application to 2D Material and Substrates Yu Xie, Jonathan Vandermause, Lixin Sun, Andrea Cepellotti, Boris Kozinsky
Tuesday, March 16, 2021 3:48PM - 4:00PM Live		J22.00003: Efficient construction of training datasets based on random sampling and structural optimization Youngjae Choi, Seung-Hoon Jhi
Tuesday, March 16, 2021 4:00PM - 4:12PM Live		J22.00004: Data-Driven Interatomic Potentials for Molten Salts Samuel Tovey, Christian Holm
Tuesday, March 16, 2021 4:12PM - 4:24PM Live		J22.00005: Design of novel polymer-metal interfaces using first principles-informed artificial intelligence techniques RURU MA, Thomas Linker, Liqiu Yang, Ankit Mishra, Deepak Kamal, Yifei Wang, Ken-ichi Nomura, Fuyuki Shimojo, Aiichiro Nakano, Rajiv K Kalia, Priya Vashishta
Tuesday, March 16, 2021 4:24PM - 4:36PM Live		J22.00006: Electronic density and atomic forces in solids by plane-wave auxiliary-field quantum Monte Carlo Siyuan Chen, Mario Motta, Fengjie Ma, Shiwei Zhang
Tuesday, March 16, 2021 4:36PM - 4:48PM Live		J22.00007: A Potential Improvement for Electrostatic Interactions: Constructing A Fluctuating Charge Model for Nucleic Acids Christopher Myers, Alan A Chen
Tuesday, March 16, 2021 4:48PM - 5:00PM Live		J22.00008: Transfer learning of neural network potentials for reactive chemistry Quin Hu, Jason Goodpaster
Tuesday, March 16, 2021 5:00PM - 5:12PM Live		J22.00009: Multi-task and Uncertainty Prediction of Polymer Properties with Graph Network Ankit Mishra, Pankaj Rajak, Rampi Ramprasad, Aiichiro Nakano, Rajiv K Kalia, Priya Vashishta
Tuesday, March 16, 2021 5:12PM - 5:24PM Live		J22.00010: Efficient construction of linear models in materials modeling and applications to force constant expansions Erik Fransson, Fredrik Eriksson, Paul Erhart
Tuesday, March 16, 2021 5:24PM - 5:36PM Live		J22.00011: A Molecular-Dynamicist Walks into an Error Bar: Rigorously Quantifying Uncertainties in Simulations of Transport under Confinement Gerald Wang, Yuanhao Li
Tuesday, March 16, 2021 5:36PM - 5:48PM Live		J22.00012: Applying Neural Networks and Gaussian Process Regression to the Transition Structure Factor Laura Weiler, Tina Mihm, James Shepherd
Tuesday, March 16, 2021 5:48PM - 6:00PM On Demand		J22.00013: Maxwell + Polarizable MD multi-scale simulation for vibrational spectroscopy Atsushi Yamada

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Bulletin of the American Physical Society

APS March Meeting 2021

Volume 66, Number 1

Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA

Session Index

Session J22: Emerging Trends in MD Simulations and Machine Learning IV

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