APS March Meeting 2020
Volume 65, Number 1
Monday–Friday, March 2–6, 2020;
Denver, Colorado
Session Index
Session J45: Emerging Trends in Molecular Dynamics Simulations and Machine Learning I
Focus
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Sponsoring Units: DCOMP GDS DSOFT DPOLY
Chair: Priya Vashishta, University of Southern California
Room: 706
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J45.00001: Generative and Reinforcement Learning assisted Material Design
Invited Speaker:
Pankaj Rajak
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J45.00002: Unbiasing machine learning for molecular dynamics: emphasising out-of-equilibrium geometries using clustering
Grégory Cordeiro Fonseca, Igor Poltavskyi, Alexandre Tkatchenko
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J45.00003: Challenges in developing an extremely accurate many-body force field
Elizabeth Decolvenaere, Rian Cort Kormos, Alexander Donchev, John L Klepeis, David E. Shaw
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J45.00004: Uncertainty quantification in molecular simulations with dropout neural network potentials
Mingjian Wen, Ellad B. Tadmor
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J45.00005: Improving Fidelity and Transferability of Machine-Learned Reactive Interatomic Models Through Active Learning
Rebecca Lindsey, Laurence Fried, Nir Goldman, Sorin Bastea
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J45.00006: Uncertainty quantification of classical interatomic potentials in OpenKIM database
Yonatan Kurniawan, Cody Petrie, Kinamo Jahali Williams, Mark Transtrum
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J45.00007: Molecular dynamics density and viscosity simulations of alkanes
Pavao Santak, Gareth Conduit
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J45.00008: Study of the microstructure of amorphous silicon and its effect on Li transportation with neural network potential
Wenwen Li, Yasunobu Ando
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J45.00009: Relative entropy indicates an ideal concentration for structure-based coarse graining of binary mixtures
David Rosenberger, Nico F. A. van der Vegt
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J45.00010: Exploring, fitting, and characterizing the configuration space of materials with multiscale universal descriptors
Noam Bernstein, Volker L Deringer, Gábor Csányi
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J45.00011: Predictive Atomistic Simulations of Materials using SNAP Data-Driven Potentials
Aidan Thompson, Mitchell Wood, Mary Alice Cusentino, Julien Tranchida, Nicholas Lubbers, Stan Moore, Rahul Gayatri
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J45.00012: Accurate and Data-Efficient Machine Learning Force Fields for Periodic Systems
Luis Gálvez-González, Huziel Sauceda, Stefan Chmiela, Alvaro Posada-Amarillas, Lauro Oliver Paz-Borbón, Klaus-Robert Müller, Alexandre Tkatchenko
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J45.00013: Phase diagrams of nuclear pasta phases in neutron star matter
Jorge Munoz, Jorge Alberto Lopez
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