Developing Machine-Learned Potentials for Coarse-Grained Molecular Simulations: Challenges and Pitfalls

no code implementations • 26 Sep 2022 • Eleonora Ricci, George Giannakopoulos, Vangelis Karkaletsis, Doros N. Theodorou, Niki Vergadou

Coarse graining (CG) enables the investigation of molecular properties for larger systems and at longer timescales than the ones attainable at the atomistic resolution.

Investigation of Machine Learning-based Coarse-Grained Mapping Schemes for Organic Molecules

no code implementations • 26 Sep 2022 • Dimitris Nasikas, Eleonora Ricci, George Giannakopoulos, Vangelis Karkaletsis, Doros N. Theodorou, Niki Vergadou

Due to the wide range of timescales that are present in macromolecular systems, hierarchical multiscale strategies are necessary for their computational study.