Hamiltonian dynamics for sampling on discrete spaces

Abstract

We develop a general class of non-reversible Hamiltonian Monte Carlo dynamics on discrete state spaces. The method augments the discrete state with a continuous momentum variable and does not require a continuous embedding of the discrete state space. We establish conditions for invariance of the target distribution and study the resulting processes in terms of ergodicity, exponential contractivity, asymptotic variance and relaxation time. We then derive scaling limits on increasingly fine lattices and high-dimensional hypercubes. In both settings, suitable rescalings converge to Hamiltonian dynamics in continuous space, revealing a diffusive-to-ballistic speed-up over reversible samplers, even for heterogeneous target distributions where standard non-reversible methods become diffusive. The proposed dynamics can be simulated exactly in continuous time, given access to the target distribution at all neighbours of the current state. To reduce computational cost, we provide approximation schemes based on splitting, $\tau$-leaping and gradient approximations. We illustrate the proposed framework numerically on examples involving high-dimensional hypercubes, mixture models and permutations.