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most citedMachine learning force fields and coarse-grained variables in molecular dynamics: application to materials and biological systems

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physics.data-an2019

Local and Global Perspectives on Diffusion Maps in the Analysis of Molecular Systems

Zofia Trstanova, Ben Leimkuhler, Tony Lelièvre

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 molec…