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 C22: Emerging Trends in MD Simulations and Machine Learning II

Focus Live

Show Abstracts

Sponsoring Units: DCOMP GDS DSOFT DPOLY
Chair: Priya Vashishta, Univ of Southern California

Monday, March 15, 2021 3:00PM - 3:12PM Live		C22.00001: Backmapping of Equilibrated Condensed-Phase Molecular Structures with Generative Adversarial Networks Marc Stieffenhofer, Michael Wand, Tristan Bereau
Monday, March 15, 2021 3:12PM - 3:24PM Live		C22.00002: Frequency dependence of W made simple using a multi-pole approximation Dario Leon Valido, Claudia Cardoso, Daniele Varsano, Elisa Molinari, Andrea Ferretti
Monday, March 15, 2021 3:24PM - 3:36PM Live		C22.00003: Learning electron densities in condensed-phase space Alan Lewis, Andrea Grisafi, Michele Ceriotti, Mariana Rossi
Monday, March 15, 2021 3:36PM - 3:48PM Live		C22.00004: Biased, efficient sampling of polymer conformations using Brownian bridges Vivek Narsimhan, Shiyan WANG, Doraiswami Ramkrishna
Monday, March 15, 2021 3:48PM - 4:00PM Live		C22.00005: Flexible Molecules Need More Flexible Machine Learning Force Fields Valentin Vassilev Galindo, Grgory Cordeiro Fonseca, Igor Poltavskyi, Alexandre Tkatchenko
Monday, March 15, 2021 4:00PM - 4:12PM Live		C22.00006: Network structure of non-equilibrium quantum transport models. Abigail Poteshman, Lee Bassett, Danielle Bassett
Monday, March 15, 2021 4:12PM - 4:24PM Live		C22.00007: Two-tier machine learning acceleration of molecular dynamics with enhanced sampling: surface reactions and restructuring on metal catalysts Lixin Sun, Simon Batzner, Wei Che, Jin Soo Lim, Yu Xie, Steven Torrisi, Jonathan Vandermause, Boris Kozinsky
Monday, March 15, 2021 4:24PM - 4:36PM Live		C22.00008: Generalization of SNAP to arbitrary machine-learning interatomic potentials in LAMMPS Aidan Thompson
Monday, March 15, 2021 4:36PM - 4:48PM Not Participating		C22.00009: Quantum Dynamics Made Fast: Achieving Linear Time-Scaling for Nonequilibrium Green Functions Niclas Schlünzen, Jan-Philip Joost, Michael Bonitz
Monday, March 15, 2021 4:48PM - 5:24PM Live		C22.00010: Modeling the Dynamics of Complex Energy Materials with Machine Learning Invited Speaker: Nongnuch Artrith
Monday, March 15, 2021 5:24PM - 5:36PM Live		C22.00011: Accurate many-body repulsive potentials for density-functional tight binding from deep tensor neural networks Leonardo Medrano Sandonas, Martin Stoehr, Alexandre Tkatchenko
Monday, March 15, 2021 5:36PM - 5:48PM Live		C22.00012: Improving Molecular Force Fields Across Configurational Space by Combining Supervised and Unsupervised Machine Learning Grgory Cordeiro Fonseca, Igor Poltavskyi, Valentin Vassilev Galindo, Alexandre Tkatchenko
Monday, March 15, 2021 5:48PM - 6:00PM Live		C22.00013: Central Moment Lattice Boltzmann Schemes with Fokker-Planck Guided Collision for Simulation of Multiphase Flows with Surfactant Effects and Turbulence William Schupbach, Kannan Premnath

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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 C22: Emerging Trends in MD Simulations and Machine Learning II

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