Unbiasing Hamiltonian Monte Carlo algorithms for a general Hamiltonian function (2303.15918v2)

Abstract: Hamiltonian Monte Carlo (HMC) is a Markov chain Monte Carlo method that allows to sample high dimensional probability measures. It relies on the integration of the Hamiltonian dynamics to propose a move which is then accepted or rejected thanks to a Metropolis procedure. Unbiased sampling is guaranteed by the preservation by the numerical integrators of two key properties of the Hamiltonian dynamics: volume-preservation and reversibility up to momentum reversal. For separable Hamiltonian functions, some standard explicit numerical schemes, such as the St\"ormer-Verlet integrator, satisfy these properties. However, for numerical or physical reasons, one may consider a Hamiltonian function which is nonseparable, in which case the standard numerical schemes which preserve the volume and satisfy reversibility up to momentum reversal are implicit. When implemented in practice, such implicit schemes may admit many solutions or none, especially when the timestep is too large. We show here how to enforce the numerical reversibility, and thus unbiasedness, of HMC schemes in this context by introducing a reversibility check. In addition, for some specific forms of the Hamiltonian function, we discuss the consistency of these HMC schemes with some Langevin dynamics, and show in particular that our algorithm yields an efficient discretization of the metropolized overdamped Langevin dynamics with position-dependent diffusion coefficients. Numerical results illustrate the relevance of the reversibility check on simple problems.