63 citations · 146 across the 4 of their papers we have counts for
4 papers
Temporally coherent backmapping of molecular trajectories from coarse-grained to atomistic resolution
Kirill Shmilovich, Marc Stieffenhofer, Nicholas E. Charron +1
Coarse-graining offers a means to extend the achievable time and length scales of molecular dynamics simulations beyond what is practically possible in the atomistic regime. Sampli…
Deeptime: a Python library for machine learning dynamical models from time series data
Moritz Hoffmann, Martin Scherer, Tim Hempel +8
Generation and analysis of time-series data is relevant to many quantitative fields ranging from economics to fluid mechanics. In the physical sciences, structures such as metastab…
Generating valid Euclidean distance matrices
Moritz Hoffmann, Frank Noé
Generating point clouds, e.g., molecular structures, in arbitrary rotations, translations, and enumerations remains a challenging task. Meanwhile, neural networks utilizing symmetr…
Variational Selection of Features for Molecular Kinetics
Martin K. Scherer, Brooke E. Husic, Moritz Hoffmann +3
The modeling of atomistic biomolecular simulations using kinetic models such as Markov state models (MSMs) has had many notable algorithmic advances in recent years. The variationa…