3 papers
cond-mat.soft2026
Lost in Projection? Gaussian Filtering Recovers Hidden Conformational States
Sofia Sartore, Daniel Nagel, Georg Diez +1
To interpret molecular dynamics (MD) simulations, it is common practice to reduce the dimensionality of the molecular coordinates to a low-dimensional collective variable . Proj…
cond-mat.soft2025
Recovering Hidden Degrees of Freedom Using Gaussian Processes
Georg Diez, Nele Dethloff, Gerhard Stock
Dimensionality reduction represents a crucial step in extracting meaningful insights from Molecular Dynamics (MD) simulations. Conventional approaches, including linear methods suc…
physics.data-an2024
Accurate estimation of the normalized mutual information of multidimensional data
Daniel Nagel, Georg Diez, Gerhard Stock
While the linear Pearson correlation coefficient represents a well-established normalized measure to quantify the interrelation of two stochastic variables and , it fails fo…