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physics.comp-ph2026
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-ph2025
A unified framework for data-driven construction of stochastic reduced models with state-dependent memory
Zhiyuan She, Liyao Lyu, Bryan Ronain Smith +1
We present a unified framework for the data-driven construction of stochastic reduced models with state-dependent memory for high-dimensional Hamiltonian systems. The method addres…
physics.comp-ph2024
On the generalization ability of coarse-grained molecular dynamics models for non-equilibrium processes
Liyao Lyu, Huan Lei
One essential goal of constructing coarse-grained molecular dynamics (CGMD) models is to accurately predict non-equilibrium processes beyond the atomistic scale. While a CG model c…