Tensor-based Approximation of Molecular Kinetics: Generator Learning, Reaction Coordinates and Incremental Updating
An approach to analyze long-timescale kinetics of molecular dynamics simulations - meta-stable states and transition timescales - by a tensor-based approximation of the infinitesimal generator is presented, and the number of reaction coordinates can be gradually increased without having to solve the variational problem...
Minakshi Verma, Peter Benner, F. Nüske
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