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Zhen Huang
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2025 / Journal article

Automated Refinement of Property-Specific Polarizable Gaussian Multipole Water Models Using Bayesian Black-Box Optimization

Yongxian Wu, Qiang Zhu, Zhen Huang, Piotr Cieplak, Yong Duan, Ray Luo

Journal of Chemical Theory and Computation 21(7), 3563–3575

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Automated refinement of polarizable Gaussian multipole water parameters against liquid properties, with tests of thermodynamic properties beyond the training set.

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Selected papers

A Density-Consistent, Finite van der Waals Potential from Gaussian Atomic DensitiesDEGAUSS: A Novel Softcore Force Field Using Double Exponential van der Waals and Gaussian Charge for Molecular Dynamics Simulations I: Theory and ValidationIsotropic Periodic Sum for Polarizable Gaussian Multipole ModelPerformance Tuning of Polarizable Gaussian Multipole Model in Molecular Dynamics SimulationsOptimal Scheme to Achieve Energy Conservation in Induced Dipole Models
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