Ontology highlight
ABSTRACT:
SUBMITTER: Trstanova Z
PROVIDER: S-EPMC7016551 | biostudies-literature | 2020 Jan
REPOSITORIES: biostudies-literature
Trstanova Z Z Leimkuhler B B Lelièvre T T
Proceedings. Mathematical, physical, and engineering sciences 20200115 2233
Diffusion maps approximate the generator of Langevin dynamics from simulation data. They afford a means of identifying the slowly evolving principal modes of high-dimensional molecular systems. When combined with a biasing mechanism, diffusion maps can accelerate the sampling of the stationary Boltzmann-Gibbs distribution. In this work, we contrast the local and global perspectives on diffusion maps, based on whether or not the data distribution has been fully explored. In the global setting, we ...[more]