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An Efficient Integrator Scheme for Sampling the (Quantum) Isobaric–Isothermal Ensemble in (Path Integral) Molecular Dynamics Simulations
Journal of Chemical Theory and Computation, 2025
A unified middle scheme for accurately sampling classical and quantum isobaric–isothermal ensembles in molecular dynamics and path-integral molecular dynamics simulations.
Recommended citation: Weihao Liang, Sihan Wang, Cong Wang, Weizhou Wang, Xinchen She, Chongbin Wang, Jiushu Shao, and Jian Liu. An Efficient Integrator Scheme for Sampling the (Quantum) Isobaric–Isothermal Ensemble in (Path Integral) Molecular Dynamics Simulations. Journal of Chemical Theory and Computation 2025, 21 (13), 6394–6409.
Article
Quantum statistics from classical simulations via generative Gibbs sampling
arXiv preprint, 2026. Under review
A ring-polymer-based generative Gibbs sampling framework for recovering quantum statistics from classical simulation data.
Recommended citation: Weizhou Wang, Xuanxi Zhang, Jonathan Weare, and Aaron R. Dinner. Quantum statistics from classical simulations via generative Gibbs sampling. arXiv:2601.20228, 2026.
arXiv | Code
Composing diffusion priors with explicit physical context via generative Gibbs sampling
arXiv preprint, 2026
A training-free framework for composing learned diffusion priors with explicit physical context through a joint augmented target distribution.
Recommended citation: Weizhou Wang, Jonathan Weare, and Aaron R. Dinner. Composing diffusion priors with explicit physical context via generative Gibbs sampling. arXiv:2605.10642, 2026.
arXiv | Code