ISOKANN learns collective variables via neural Koopman subspaces and derives effective dynamics to compute transition rates, times, and pathways from molecular simulation data.
Robust Perron cluster analysis in conformation dy- namics.Linear Algebra Appl., 398:161–184, 2004
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Effective Dynamics and Transition Pathways from Koopman-Inspired Neural Learning of Collective Variables
ISOKANN learns collective variables via neural Koopman subspaces and derives effective dynamics to compute transition rates, times, and pathways from molecular simulation data.