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Vergadou, Niki and Constantoudis, Vassilios, Machine Learning Approaches in Soft Matter Molecular Simulation and Materials Characterization: Challenges and Perspectives ChemPlusChem, Volume 90, 2025 [doi]

Schmidt, Patrick S., Kankanamge, Chathura J., Klose, Jörn, Jander, Julius H., Vergadou, Niki, Economou, Ioannis G., Klein, Tobias and Fröba, Andreas P., Fick Diffusion Coefficients of Polystyrene Oligomers with Dissolved Blowing Agents by Dynamic Light Scattering and Molecular Dynamics Simulations Macromolecules, Volume 58, Pages: 10238 – 10252, 2025 [doi]

Dellis, Spilios, Ricci, Eleonora, Gerakinis, Dimitrios-Paraskevas, Vergadou, Niki and Giannakopoulos, George, Self-Adaptive Optimization of Coefficients in Multi-Objective Loss Functions ACM International Conference Proceeding Series, Volume 46, Pages: 1 - 9, 2024 [doi]

Gerakinis, Dimitrios-Paraskevas, Ricci, Eleonora, Giannakopoulos, George, Karkaletsis, Vangelis, Theodorou, Doros N. and Vergadou, Niki, Molecular Simulation of Coarse-grained Systems using Machine Learning ACM International Conference Proceeding Series, Volume 43, Pages: 1 - 6, 2024 [doi]

Ricci, Eleonora and Vergadou, Niki, Integrating Machine Learning in the Coarse-Grained Molecular Simulation of Polymers Journal of Physical Chemistry B, Volume 127, Pages: 2302 – 2322, 2023 [doi]

Romanos, G., Vergadou, N. and Economou, I.G., Ionic Liquids in Carbon Capture CRC Press, Pages: 73-141, 2022 [doi]

Ricci, Eleonora, Giannakopoulos, George, Karkaletsis, Vangelis, Theodorou, Doros N. and Vergadou, Niki, Developing Machine-Learned Potentials for Coarse-Grained Molecular Simulations: Challenges and Pitfalls Article Number: 51, 2022 [doi]

Nasikas, Dimitris, Ricci, Eleonora, Giannakopoulos, George, Karkaletsis, Vangelis, Theodorou, Doros N. and Vergadou, Niki, Investigation of Machine Learning-Based Coarse-Grained Mapping Schemes for Organic Molecules Article Number: 51, 2022 [doi]

Ricci, E., Vergadou, N., Vogiatzis, G.G., De Angelis, M.G. and Theodorou, D.N., Molecular Simulations and Mechanistic Analysis of the Effect of CO2Sorption on Thermodynamics, Structure, and Local Dynamics of Molten Atactic Polystyrene Macromolecules, Volume 53, Pages: 3669-3689, 2020 [doi]

Vergadou, N. and Theodorou, D.N., Molecular modeling investigations of sorption and diffusion of small molecules in Glassy polymers Membranes, Volume 9, Article Number: 98, 2019 [doi]

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Disclaimer: Publications of INN count all publications involving members of its constituent groups, including those authored when members were working in other Institutions (i.e. without INN affiliation). We apologize for this inconvenience due to method used to find group publications, and declare that the Institute has no claims over publications involving non-INN affiliations.

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