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08/22/2023
MolSieve: A Progressive Visual Analytics System for Molecular Dynamics Simulations
Molecular Dynamics (MD) simulations are ubiquitous in cutting-edge physi...
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06/09/2023
Improving Estimation of the Koopman Operator with Kolmogorov-Smirnov Indicator Functions
It has become common to perform kinetic analysis using approximate Koopm...
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12/20/2022
Combining machine-learned and empirical force fields with the parareal algorithm: application to the diffusion of atomistic defects
We numerically investigate an adaptive version of the parareal algorithm...
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11/25/2020
Rapid Exploration of Optimization Strategies on Advanced Architectures using TestSNAP and LAMMPS
The exascale race is at an end with the announcement of the Aurora and F...
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10/22/2020