2024
DOI: 10.1021/acs.jctc.4c00242
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Synthetic Force-Field Database for Training Machine Learning Models to Predict Mobility-Preserving Coarse-Grained Molecular-Simulation Potentials

Saientan Bag,
Melissa K. Meinel,
Florian Müller-Plathe

Abstract: Balancing accuracy and efficiency is a common problem in molecular simulation. This tradeoff is evident in coarse-grained molecular dynamics simulation, which prioritizes efficiency, and all-atom molecular simulation, which prioritizes accuracy. Despite continuous efforts, creating a coarse-grained model that accurately captures both the system’s structure and dynamics remains elusive. In this article, we present a data-driven approach for constructing coarse-grained models that aim to describe both the struct… Show more

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