Thermodynamic Cyclic Processes with Markov Samplers in Bayesian Inference
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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.
arXiv:2608. 07648v1 Announce Type: cross Abstract: Sampling high-dimensional probability distributions is a central task in scientific computing, with applications ranging from Bayesian inference to statistical physics and molecular simulation.
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.
arXiv:2512. 11415v3 Announce Type: replace-cross Abstract: We show that nonequilibrium dynamics can play a constructive role in unsupervised machine learning by inducing the spontaneous emergence of latent-state cycles.
arXiv:2606. 00795v1 Announce Type: cross Abstract: Metamodels for discrete-event simulations approximate the behavior of simulation models without running expensive simulations.
arXiv:2608. 13774v1 Announce Type: new Abstract: Markov chain Monte Carlo (MCMC) requires only the ability to evaluate the likelihood, making it a common technique for inference in complex models.