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physics.comp-ph2022★ 8 cited
Developing Machine-Learned Potentials for Coarse-Grained Molecular Simulations: Challenges and Pitfalls
Eleonora Ricci, George Giannakopoulos, Vangelis Karkaletsis +2
Coarse graining (CG) enables the investigation of molecular properties for larger systems and at longer timescales than the ones attainable at the atomistic resolution. Machine lea…
physics.comp-ph2022★ 5 cited
Investigation of Machine Learning-based Coarse-Grained Mapping Schemes for Organic Molecules
Dimitris Nasikas, Eleonora Ricci, George Giannakopoulos +3
Due to the wide range of timescales that are present in macromolecular systems, hierarchical multiscale strategies are necessary for their computational study. Coarse-graining (CG)…