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Machine Learning-aided Multiscale Modelling Framework for Polymer Membranes

Publications

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

Author(s): Ricci, Eleonora; Giannakopoulos, George; Karkaletsis, Vangelis; Theodorou, Doros N.; Vergadou, Niki
Published in: Proceedings of 12th Conference on Artificial Intelligence (SETN), Issue September 7-9, 2022, 2022
Publisher: ACM
DOI: 10.1145/3549737.3549793

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

Author(s): Nasikas, Dimitris; Ricci, Eleonora; Giannakopoulos, George; Karkaletsis, Vangelis; Theodorou, Doros N.; Vergadou, Niki
Published in: Proceedings of 12th Conference on Artificial Intelligence (SETN), Issue September 7-9, 2022, 2022
Publisher: ACM
DOI: 10.1145/3549737.3549792

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