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physics.comp-ph2023
MolSieve: A Progressive Visual Analytics System for Molecular Dynamics Simulations
Rostyslav Hnatyshyn, Jieqiong Zhao, Danny Perez +2
Molecular Dynamics (MD) simulations are ubiquitous in cutting-edge physio-chemical research. They provide critical insights into how a physical system evolves over time given a mod…
physics.comp-ph2022★ 2 cited
Training Data Selection for Accuracy and Transferability of Interatomic Potentials
David Montes de Oca Zapiain, Mitchell A. Wood, Nicholas Lubbers +3
Advances in machine learning (ML) techniques have enabled the development of interatomic potentials that promise both the accuracy of first principles methods and the low-cost, lin…