Publications

Publications

  • 2021

  1. G. Baxevani, V. Harmandaris, E. Kalligiannaki, and I. Tsantili. Transient time models in coarse-graining molecular systems, in preparation

  • 2020

  1. T. Jin, A. Chazirakis, E. Kalligiannaki, V. Harmandaris, and M. Katsoulakis. Data-driven Uncertainty Quantification for Systematic Coarse-grained Models. Soft Materials 18(2-3) 348-368, 2020. doi: 10.1080/1539445X.2020.1765803

  2. A. Chazirakis, V. Kirieri, E. Sarris, E. Kalligiannaki, V. Harmandaris. Neural Network Potential Surfaces: A comparison of two approaches. Procedia Computer Science, 2020 , to appear.

  3. V. Harmandaris, E. Kalligiannaki, M. Katsoulakis, Systematic Coarse-Grained Models for Molecular Systems Using Entropy, Proceedings 2020, 46(1), 27 doi:10.3390/ecea-5-06710.


  • 2018-2019

  1. V. Harmandaris, E. Kalligiannaki, M. A. Katsoulakis, Computational Design of Complex Materials Using Information Theory: from Physics-to Data-driven Multi-scale Molecular Models, ERCIM News 115, 19-20 , 2018.

  2. E. Kalligiannaki, M. Katsoulakis and P. Plechac, V. Harmandaris, Path space force matching and relative entropy methods for coarse-graining molecular systems at transient regimes. Procedia Computer Science, 136 (331-340), 2018, doi:10.1016/j.procs.2018.08.281

  3. G. Baxevani, E. Kalligiannaki, V. Harmandaris, Study of the transient dynamics of coarse-grained molecular systems with the path-space force-matching method. Procedia Computer Science, 156 (59-68), 2019, doi:10.1016/j.procs.2019.08.180


  • Other related works

  1. V. Harmandaris, E. Kalligiannaki, M. Katsoulakis and P. Plechac, Path-space variational inference for non-equilibrium coarse-grained systems, J.Comp. Phys.,314(1), 2016, 355-383, doi:10.1016/j.jcp.2016.03.021, arXiv:1508.00289.

  2. S. Elkantassi, E. Kalligiannaki and R. Tempone. Inference and sensitivity for stochastic wind power forecast models. UNCECOMP 2017, 2nd ECCOMAS Thematic Conference on Uncertainty Quantification in Computational Sciences and Engineering, Rhodes Island, Greece, 15-17 June 2017, doi:10.7712/120217.5377.16899.



Software Development