arXiv Statistics ML
Neural Boltzmann Equations
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Neural Boltzmann Equations
The dynamics of particles in the early universe are described by Boltzmann equations, which involve high-dimensional phase-space integrals. Classical approaches use quadrature integration and evolve t...
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Autoregressive Boltzmann Generators
Efficient sampling of molecular systems at thermodynamic equilibrium is a hallmark challenge in statistical physics. This challenge has driven the development of Boltzmann Generators (BGs), which allow rapid generation of uncorrelated equilibrium samples by combining a generative model with exact likelihoods and an importance sampling correction.
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Neural Transport Nested Sampling
Neural Transport Nested Sampling (NTNS) is a new sampling algorithm that merges nested sampling with neural flow-based methods to sample from Boltzmann distributions of molecular systems. It employs a flow-matching velocity as the drift in a Metropolis–Hastings corrected Langevin kernel within a nested sampling loop, requiring only target energy evaluations and enabling scalable estimation of the full partition function for high-dimensional particle systems. Benchmarks on Lennard–Jones clusters up to 55 particles show NTNS reduces interatomic distance and energy Wasserstein errors by more than an order of magnitude compared to leading neural baselines, while also providing a calibrated, temperature-resolved partition function estimate that captures phase structure from a single run.
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Autoregressive Boltzmann Generators
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Generative Monte Carlo Sampling for Constant-Cost Particle Transport
Generative Monte Carlo (GMC) is a new particle transport simulation method that embeds generative AI into solving the linear Boltzmann equation. By treating cell transmission as a conditional generation task, neural networks trained with conditional flow matching produce particle exit states—position, direction, and path length—without simulating scattering histories. GMC generalizes across materials using optical coordinate scaling, matches standard Monte Carlo’s statistical accuracy and convergence, and achieves constant‑cost per cell transmission, offering significant speedups in optically thick regimes.
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