Constructing Collective Variables Using Invariant Learned Representations.
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DOI: 10.1021/acs.jctc.2c00729
Abstract: On the time scales accessible to atomistic numerical modeling, chemical reactions are considered rare events. Therefore, the atomistic simulations are commonly biased along a low-dimensional representation of a chemical reaction in an atomic structure space,… read more here.
Keywords: constructing collective; learned representations; variables using; collective variables ... See more keywords