163 citations · 332 across the 15 of their papers we have counts for
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Bottom-up transient time models in coarse-graining molecular systems
G. Baxevani, V. Harmandaris, E. Kalligiannaki +1
This work presents a systematic methodology for describing the transient dynamics of coarse-grained molecular systems inferred from all-atom simulated data. We suggest Langevin-typ…
Path-space variational inference for non-equilibrium coarse-grained systems
Vagelis Harmandaris, Evangelia Kalligiannaki, Markos A. Katsoulakis +1
In this paper, we discuss information-theoretic tools for obtaining optimized coarse-grained molecular models for both equilibrium and non-equilibrium molecular dynamics. The latte…
The geometry of generalized force matching in coarse-graining and related information metrics
Evangelia Kalligiannaki, Vagelis Harmandaris, Markos A. Katsoulakis +1
Using the probabilistic language of conditional expectations we reformulate the force matching method for coarse-graining of molecular systems as a projection on spaces of coarse o…