Local and global perspectives on diffusion maps in the analysis of molecular systems

@article{Trstanova2020LocalAG,
  title={Local and global perspectives on diffusion maps in the analysis of molecular systems},
  author={Zofia Trstanova and Ben Leimkuhler and Tony Leli{\`e}vre},
  journal={Proceedings. Mathematical, Physical, and Engineering Sciences},
  year={2020},
  volume={476}
}
  • Zofia Trstanova, Ben Leimkuhler, Tony Lelièvre
  • Published 2020
  • Physics, Medicine
  • Proceedings. Mathematical, Physical, and Engineering Sciences
  • 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… CONTINUE READING

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