Gradient-based tuning of Hamiltonian Monte Carlo hyperparameters
Authors: Andrew Campbell, Wenlong Chen, Vincent Stimper, José Miguel Hernández-Lobato, Yichuan Zhang
Keywords: Hamiltonian Monte Carlo, HMC, MCMC, Variational Inference
Abstract: Hamiltonian Monte Carlo (HMC) is one of the most successful sampling methods in machine learning. However, its performance is significantly affected by the choice of hyperparameter values, which require careful tuning. Existing approaches for automating this task either optimise a proxy for mixing speed or consider the HMC chain as an implicit variational distribution and optimize a tractable lower bound that is too loose to be useful in practice. Instead, we propose to optimize an objective that quantifies directly the speed of convergence to the target distribution. Our objective can be easily optimized using stochastic gradient descent.  We evaluate our proposed method and compare to baselines on a variety of problems including synthetic 2D distributions, the posteriors of variational autoencoders and the Boltzmann distribution for molecular configurations of a 22 atom molecule. We find our method is competitive with or improves upon alternative baselines on all problems we consider.