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physics.comp-ph2023
Consensus-based adaptive sampling and approximation for high-dimensional energy landscapes
Liyao Lyu, Huan Lei
We present a consensus-based framework that unifies phase space exploration with posterior-residual-based adaptive sampling for surrogate construction in high-dimensional energy la…
physics.comp-ph2023★ 22 cited
Construction of coarse-grained molecular dynamics with many-body non-Markovian memory
Liyao Lyu, Huan Lei
We introduce a machine-learning-based coarse-grained molecular dynamics (CGMD) model that faithfully retains the many-body nature of the inter-molecular dissipative interactions. U…