4 papers
Nuclear Quantum Effects as a Denoising Problem
Weizhou Wang, Jonathan Weare, Aaron R. Dinner
Nuclear quantum effects are rigorously captured by imaginary-time path integrals, which map the quantum Boltzmann distribution onto a ring polymer of classical replicas. Yet the nu…
Composing diffusion priors with explicit physical context via generative Gibbs sampling
Weizhou Wang, Jonathan Weare, Aaron R. Dinner
Pretrained diffusion models provide powerful learned priors, but in scientific sampling the target distribution often depends on physical context that is not fully represented by o…
Quantum statistics from classical simulations via generative Gibbs sampling
Weizhou Wang, Xuanxi Zhang, Jonathan Weare +1
Accurate simulation of nuclear quantum effects is essential for molecular modeling but expensive using path integral molecular dynamics (PIMD). We present GG-PI, a ring-polymer-bas…
An Efficient Integrator Scheme for Sampling the (Quantum) Isobaric-Isothermal Ensemble in (Path Integral) Molecular Dynamics Simulations
Weihao Liang, Sihan Wang, Cong Wang +5
Because most chemical or biological experiments are performed under conditions of controlled pressure and temperature, it is important to simulate the isobaric-isothermal ensemble…