48 citations · 413 across the 59 of their papers we have counts for
4 papers · 2 filters
Information metrics for long-time errors in splitting schemes for stochastic dynamics and parallel KMC
Konstantinos Gourgoulias, Markos A. Katsoulakis, Luc Rey-Bellet
We propose an information-theoretic approach to analyze the long-time behavior of numerical splitting schemes for stochastic dynamics, focusing primarily on Parallel Kinetic Monte…
Efficient estimators for likelihood ratio sensitivity indices of complex stochastic dynamics
Georgios Arampatzis, Markos A. Katsoulakis, Luc Rey-Bellet
We demonstrate that centered likelihood ratio estimators for the sensitivity indices of complex stochastic dynamics are highly efficient with low, constant in time variance and con…
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…