Differentiable Grand-Canonical Monte Carlo with Importance-Sampled Insertions for Gas Adsorption in Porous Materials.
Gas adsorption in porous materials is naturally modeled in the grand-canonical ensemble. We give a compact, self-contained derivation of Metropolis-Hastings acceptance criteria for insertion, deletion, and displacement moves, including nonuniform insertion proposals based on a mixture of Gaussians (MoG) matched to pore...