Multi-fidelity Hamiltonian Monte Carlo

Abstract

Numerous applications in biology, statistics, science, and engineering require generating samples from high-dimensional probability distributions. In recent years, the Hamiltonian Monte Carlo (HMC) method has emerged as a state-of-the-art Markov chain Monte Carlo technique, exploiting the shape of such high-dimensional target distributions to efficiently generate samples. Despite its impressive empirical success and increasing popularity, its wide-scale adoption remains limited due to the high computational cost of gradient calculation. Moreover, applying this method is impossible when the gradient of the posterior cannot be computed (for example, with black-box simulators). To overcome these challenges, we propose a novel two-stage Hamiltonian Monte Carlo algorithm with a surrogate model. In this multi-fidelity algorithm, the acceptance probability is computed in the first stage via a standard HMC proposal using an inexpensive differentiable surrogate model, and if the proposal is accepted, the posterior is evaluated in the second stage using the high-fidelity (HF) numerical solver. Splitting the standard HMC algorithm into these two stages allows for approximating the gradient of the posterior efficiently, while producing accurate posterior samples by using HF numerical solvers in the second stage. We demonstrate the effectiveness of this algorithm for a range of problems, including linear and nonlinear Bayesian inverse problems with in-silico data and experimental data. The proposed algorithm is shown to seamlessly integrate with various low-fidelity and HF models, priors, and datasets. Remarkably, our proposed method outperforms the traditional HMC algorithm in both computational and statistical efficiency by several orders of magnitude, all while retaining or improving the accuracy in computed posterior statistics.