17 citations · 18 across the 4 of their papers we have counts for
4 papers
Enhanced Diffusion Sampling: Efficient Rare Event Sampling and Free Energy Calculation with Diffusion Models
Yu Xie, Ludwig Winkler, Lixin Sun +10
The rare-event sampling problem has long been the central limiting factor in molecular dynamics (MD), especially in biomolecular simulation. Recently, diffusion models such as BioE…
A simple reconstruction method to infer nonreciprocal interactions and local driving in complex systems
Tim Hempel, Sarah A. M. Loos
Data-based inference of directed interactions in complex dynamical systems is a problem common to many disciplines of science. In this work, we study networks of spatially separate…
Markov Field Models: scaling molecular kinetics approaches to large molecular machines
Tim Hempel, Simon Olsson, Frank Noé
With recent advances in structural biology, including experimental techniques and deep learning-enabled high-precision structure predictions, molecular dynamics methods that scale…
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…