Reweighted Manifold Learning of Collective Variables from Enhanced Sampling Simulations
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DOI: 10.1021/acs.jctc.2c00873
Abstract: Enhanced sampling methods are indispensable in computational chemistry and physics, where atomistic simulations cannot exhaustively sample the high-dimensional configuration space of dynamical systems due to the sampling problem. A class of such enhanced sampling methods… read more here.
Keywords: learning collective; enhanced sampling; reweighted manifold; manifold learning ... See more keywords