Microcanonical Hamiltonian Monte Carlo and the Helmholtz Theorem

Sampling from an unnormalized Boltzmann density requires proposals that move probability mass globally while retaining enough path-probability information for statistical correction. We introduce Neural Non-Equilibrium Hamiltonian Monte Carlo (NHMC), a train-then-correct learned Hamiltonian sampler. Starting from a tractable base distribution, NHMC learns stochastic Hamiltonian-style paths toward the target. Once training is complete, the learned proposal parameters are fixed; the proposal then generates complete paths and endpoint configurations, which are statistically corrected using the recorded non-equilibrium work. This dimensionless generalized work is determined by the probability ratio between the forward proposal path and a reverse reference path. During training, minimizing its mean reduces a path-space KL divergence and controls an upper bound on endpoint mismatch. During evaluation, the same quantity defines weights for self-normalized importance sampling on paths (path-SNIS), estimates normalizing constants or free-energy differences, and gives the acceptance ratio for path-space independent Metropolis-Hastings (path-IMH). The same forward-reverse laws also define a shared-bridge round-trip Metropolis kernel that acts directly on configurations and preserves the Boltzmann target. On double-well and finite-volume lattice $φ^4$ targets, the NHMC construction gives corrected estimates when path overlap is sufficient; when overlap is poor, weight degeneracy, low acceptance, and long autocorrelation expose proposal failure. We additionally report a molecular internal-coordinate feasibility study using an MD prior and learned-force path proposal.

We show the Randomized Hamiltonian Monte Carlo (RHMC) algorithm has accelerated mixing time guarantees for sampling from log-concave probability distributions. RHMC proceeds by repeatedly simulating the continuous-time Hamiltonian dynamics for some random integration times, and resetting the velocity to be an independent Gaussian random variable between each simulation. We show that when the target distribution is log-concave and satisfies an $α$-Talagrand inequality (for example, if the target distribution is $α$-strongly log-concave), if we use a random integration time from either the triangular or the exponential distribution with mean $Θ(α^{-1/2})$, then RHMC converges exponentially fast in KL divergence, and the total integration time to reach error $\varepsilon$ in KL divergence scales as $O(α^{-1/2} \log(\varepsilon^{-1}))$. We also show that when the target distribution is log-concave, if we use a sequence of random integration times from the triangular distribution with exponentially increasing means, then the total integration time to reach error $\varepsilon$ in KL divergence scales as $O(\varepsilon^{-1/2})$. Our analysis relies on a bound on the average KL divergence along Hamiltonian dynamics, which is inspired by an analogous result on accelerated optimization methods based on Hamiltonian dynamics.

The concept of Markov chain Monte Carlo (MCMC) cycles, an analogy to cyclic processes in heat engines, is presented in order to examine Bayesian inference problems. In this effort, we develop adaptive ensemble schedulers that allow the tuning of external parameters of a Bayesian canonical ensemble during an MCMC run, realising the MCMC cycles in practice. We run these cycles on different statistical models. As a fundamental insight, we find (both theoretically and in practice) that such systems can produce a non-zero net work output if and only if the considered model is non-Gaussian. As such, they may serve as a measure of non-Gaussianity in Bayesian inference, which we test on an example from supernova cosmology.