arXiv AI By Heinrich von Campe, Bjoern Malte Schaefer

Thermodynamic Cyclic Processes with Markov Samplers in Bayesian Inference

Read the original on arXiv AI →

The Flow has not summarised this story yet — read it at arXiv AI.

arXiv AI
Sep 10

Microcanonical Hamiltonian Monte Carlo and the Helmholtz Theorem

The paper investigates the Microcanonical Hamiltonian Monte Carlo (MHMC) algorithm from a thermodynamic perspective, deriving its state variables and potentials to show that it represents a microcanonical thermodynamic ensemble. It demonstrates analytically and numerically that MHMC satisfies the Helmholtz theorem, an alternative form of the first law of thermodynamics, and introduces a new sampling algorithm tailored for lower-dimensional inference problems. The authors conclude that canonical Markov Chain Monte Carlo methods are more natural than MHMC when evaluated through thermodynamic and information-theoretic lenses.

By Heinrich von Campe, Bjoern Malte Schaefer
arXiv Machine Learning
Sep 4

FrOGS: Discrete Neural Sampler for Independent Alloy Configurations Across Chemical Conditions

FrOGS is a hybrid discrete neural sampler that couples an autoregressive model with a continuous-time Markov chain, trained under a single shared loss to sample alloy configurations across many chemical conditions. It produces independent, unbiased configurations, estimates the partition function, and yields consistent thermodynamic observables on a common absolute free‑energy scale. The method matches exact results for the 2D Ising model and reproduces reference phase diagrams for AgPd and CuAu, avoiding mode collapse and correctly recovering the stability range of the CuAu$_3$ phase.

By Kyucheol Min, Elyssa Hofgard, Tess Smidt