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physics.comp-ph2019★ 44 cited
Data-driven molecular modeling with the generalized Langevin equation
Francesca Grogan, Huan Lei, Xiantao Li +1
The complexity of molecular dynamics simulations necessitates dimension reduction and coarse-graining techniques to enable tractable computation. The generalized Langevin equation…
physics.comp-ph2016★ 152 cited
Data-driven parameterization of the generalized Langevin equation
Huan Lei, Nathan Baker, Xiantao Li
We present a data-driven approach to determine the memory kernel and random noise in generalized Langevin equations. To facilitate practical implementations, we parameterize the ke…