267 citations · 1.2k across the 51 of their papers we have counts for
55 papers
LiveCoMS Roundtable: Discussing Markov state models after two decades of development v1.0
Daniel M. Zuckerman, Gregory R. Bowman, Amedeo Caflisch +14
Markov state models (MSMs) play a central role in the analysis of molecular dynamics (MD) simulations for biomolecules, and MSM methodologies have been under continual development…
Importance sampling of unbounded random stopping times: computing committor functions and exit rates without reweighting
Carsten Hartmann, Annika Jöster, Christof Schütte +2
Rare events in molecular dynamics are often related to noise-induced transitions between different macroscopic states (e.g., in protein folding). A common feature of these rare tra…
Assessing local deformation and computing scalar curvature with nonlinear conformal regularization of decoders
Benjamin Couéraud, Vikram Sunkara, Christof Schütte
One aim of dimensionality reduction is to discover the main factors that explain the data, and as such is paramount to many applications. When working with high dimensional data, a…
Riemannian Denoising Diffusion Probabilistic Models
Zichen Liu, Wei Zhang, Christof Schütte +1
We propose Riemannian Denoising Diffusion Probabilistic Models (RDDPMs) for learning distributions on submanifolds of Euclidean space that are level sets of functions, including mo…
Approximating particle-based clustering dynamics by stochastic PDEs
Nathalie Wehlitz, Mohsen Sadeghi, Alberto Montefusco +3
This work proposes stochastic partial differential equations (SPDEs) as a practical tool to replicate clustering effects of more detailed particle-based dynamics. Inspired by membr…
On finding optimal collective variables for complex systems by minimizing the deviation between effective and full dynamics
Wei Zhang, Christof Schütte
This paper is concerned with collective variables, or reaction coordinates, that map a discrete-in-time Markov process in to a (much) smaller dimension $k \ll…