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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…
physics.comp-ph2019
A QMC-deep learning method for diffusivity estimation in random domains
Liyao Lyu, Zhiwen Zhang, Jingrun Chen
Exciton diffusion plays a vital role in the function of many organic semiconducting opto-electronic devices, where an accurate description requires precise control of heterojunctio…