19 citations · 19 across the 1 of their papers we have counts for
7 papers
NEP89: Universal neuroevolution potential for inorganic and organic materials across 89 elements
Ting Liang, Ke Xu, Eric Lindgren +16
While machine-learned interatomic potentials offer near-quantum-mechanical accuracy for atomistic simulations, many are material-specific or computationally intensive, limiting the…
NEP-CG and NEP-AACG: Efficient coarse-grained and multiscale all-atom-coarse-grained neuroevolution potentials
Zheyong Fan, Wenjun Zhang, Zhenhao Zhang +3
Machine-learned coarse-grained (CG) models often suffer from noisy training data, limiting their accuracy and transferability. We propose a method to generate low-noise training da…
qNEP: A highly efficient neuroevolution potential with dynamic charges for large-scale atomistic simulations
Zheyong Fan, Benrui Tang, Esmée Berger +13
Although electrostatics can be incorporated into machine-learned interatomic potentials, existing approaches are computationally very demanding, limiting large-scale, long-time sim…
Thermal conductivities of monolayer graphene oxide from machine learning molecular dynamics simulations
Bohan Zhang, Biyuan Liu, Penghua Ying +6
Graphene oxide (GO) exhibits rich chemical heterogeneity that strongly influences its structural, thermal, and mechanical properties, yet quantitatively linking reduction chemistry…
Anisotropic and isotropic elasticity and thermal transport in monolayer C networks from machine-learning molecular dynamics
Qing Li, Haikuan Dong, Penghua Ying +1
Two-dimensional fullerene networks have recently attracted increasing interest due to their diverse bonding topologies and mechanically robust architectures. In this work, we devel…
Optimizing thermoelectric performance of graphene antidot lattices via quantum transport and machine-learning molecular dynamics simulations
Yang Xiao, Yuqi Liu, Zihan Tan Bohan Zhang +5
Thermoelectric materials, which can convert waste heat to electricity or be utilized as solid-state coolers, hold promise for sustainable energy applications. However, optimizing t…