APS March Meeting 2020
Volume 65, Number 1
Monday–Friday, March 2–6, 2020;
Denver, Colorado
Session Index
Session L45: Emerging Trends in Molecular Dynamics Simulations and Machine Learning II
Focus
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Sponsoring Units: DCOMP GDS DSOFT DPOLY
Chair: Ken-ichi Nomura, University of Southern California
Room: 706
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L45.00001: Deep Learning for molecular simulation and spectra calculation
Invited Speaker:
Linfeng Zhang
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L45.00002: Recurrent Neural Networks Based Integrators for Molecular Dynamics Simulations
JCS Kadupitiya, Geoffrey C Fox, Vikram Jadhao
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L45.00003: Computing RPA adsorption enthalpies by machine learning thermodynamic perturbation theory
Dario Rocca, Bilal Chehaibou, Michael Badawi, Tomas Bucko, Timur Bazhirov
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L45.00004: Neural Network Potentials for Twisted Few-Layer Materials
Emine Kucukbenli, Efthimios Kaxiras
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L45.00005: Developement of reliable neural network potential for metal–semiconductor interface reaction: case study for Ni silicidation
Wonseok Jeong, Dongsun Yoo, Kyuhyun Lee, Seungwu Han
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L45.00006: Linearized machine learning potential with high-order rotational polynomial invariants for multi-component systems
Atsuto Seko, Isao Tanaka
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L45.00007: Transfer learning of neural network potentials for reactive chemistry
Jason Goodpaster
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L45.00008: Insights about accelrated dynamics calculations of the acid pKa beyond biasing the coordination number collective variable
Carlos Wexler, Jiasen Guo, Alberto Albesa
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L45.00009: Multitask machine learning of collective variables for enhanced sampling of reactive molecular dynamics
Lixin Sun, Simon Batzner, Jonathan Vandermause, Yu Xie, Boris Kozinsky
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L45.00010: Exploring Cucurbituril-Fentanyl Binding (and Beyond) with Parallel Biasing Methods
Anne Leonhard, Jonathan K. Whitmer
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L45.00011: Neural Network Interatomic Potentials for Water
Alberto Torres, Luana Pedroza, Alexandre R Rocha
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L45.00012: Anharmonicity in a linear chain of Lennard-Jones atoms
Adrian De La Rocha, Jorge Munoz
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L45.00013: Hunting FOX: Using Fragments to Sniff Out Drug Leads for Antibiotic Discovery
Rachael Mansbach, Inga V Leus, Jitender Mehla, Cesar A Lopez, John K Walker, Valentin V Rybenkov, Nicolas W Hengartner, Helen I Zgurskaya, S Gnanakaran
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