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A list of all the posts and pages found on the site. For you robots out there, there is an XML version available for digesting as well.
Pages
Posts
publications
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.
Quantum statistics from classical simulations via generative Gibbs sampling
arXiv preprint, 2026
Generative Gibbs Sampling for Path Integrals (GG-PI): a ring-polymer-based generative Gibbs sampling framework for recovering quantum statistics from classical simulation data.
Composing diffusion priors with explicit physical context via generative Gibbs sampling
Advances in Neural Information Processing Systems (NeurIPS), 2026. Accepted, to appear
Generative Gibbs for Physics-Aware Sampling (GG-PA): a training-free framework for composing learned diffusion priors with explicit physical context through a joint augmented target distribution.
Nuclear Quantum Effects as a Denoising Problem
arXiv preprint, 2026
A denoiser trained on classical Boltzmann statistics alone, composed at sampling time with an analytic Gaussian component carrying the quantum context, yields the quantum Boltzmann distribution of the nuclei and transfers exactly across temperature, isotopic mass, dissipation strength, and path boundary conditions.
talks
Nuclear Quantum Effects as a Denoising Problem
Published:
Contributed talk at the CECAM Flagship School on Path Integral Quantum Mechanics in the Era of Machine Learning (PIQM 2026). Best Contributed Talk Award (Runner-up). Paper
Reusing pretrained molecular diffusion priors across explicit physical environments via Generative Gibbs sampling
Published:
Poster on Generative Gibbs for Physics-Aware Sampling (GG-PA) at ACS Fall 2026 (August 23–27, 2026). Paper
Quantum statistics from classical simulations via generative Gibbs sampling
Published:
Oral presentation on GG-PI at ACS Fall 2026 (August 23–27, 2026). Paper
Generative Gibbs sampling: Composing generative models with explicit physical context Permalink
Published:
Seminar talk on generative Gibbs sampling, covering Generative Gibbs for Physics-Aware Sampling (GG-PA, NeurIPS 2026) and its applications to path-integral quantum statistics and molecular composition.