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Nonlinear dimensionality reduction in molecular simulation: The diffusion map approach
2011
Chemical Physics Letters
Molecular simulation is an important and ubiquitous tool in the study of microscopic phenomena in fields as diverse as materials science, protein folding and drug design. While the atomic-level resolution provides unparalleled detail, it can be non-trivial to extract the important motions underlying simulations of complex systems containing many degrees of freedom. The diffusion map is a nonlinear dimensionality reduction technique with the capacity to systematically extract the essential
doi:10.1016/j.cplett.2011.04.066
fatcat:e5ldnrjncngdphkm2jnjlgr3nq