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Grand Canonical Generators
arXiv stat.ML0 views
arXiv:2610.00683v2 Announce Type: replace-cross Abstract: We introduce Grand Canonical Generators (GCG), a generative framework that extends Boltzmann generators to the grand canonical ensemble. We present two designs. The first conditions a variable-size generative model on the chemical potential, sampling particle number and configuration jointly. The second factorizes the grand canonical distribution into a particle-number distribution and the corresponding canonical Boltzmann density. This factorized formulation can use any existing Boltzmann generator for the canonical component, encodes the known linear chemical-potential dependence analytically, and yields a tractable likelihood that supports self-normalized importance sampling (SNIS). Empirically, GCG accurately reproduces grand canonical observables on a Lennard--Jones fluid and methane adsorption in a zeolite, demonstrating generalization across chemical potentials and correction via SNIS and grand canonical Monte Carlo.
Source:https://arxiv.org/abs/2610.00683PreviousContact Geometry and Covariance Deficits in Volume-Sampled Least SquaresNextConsideration Circuits: Depth Separation and Universality Beyond a Single Softmax
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