Newtonian Monte Carlo: single-site MCMC meets second-order gradient methods

TL;DR

Newtonian Monte Carlo (NMC) enhances single-site MCMC by leveraging second-order gradient information to adapt proposals automatically, improving convergence especially in structured models and non-conjugate settings.

Contribution

The paper introduces NMC, a novel MCMC method that uses second-order gradients for efficient proposal generation without transformation of constrained variables.

Findings

NMC converges faster than first-order methods like NUTS.

NMC performs well on large non-conjugate models.

NMC trivially recovers the posterior in conjugate models.

Abstract

Single-site Markov Chain Monte Carlo (MCMC) is a variant of MCMC in which a single coordinate in the state space is modified in each step. Structured relational models are a good candidate for this style of inference. In the single-site context, second order methods become feasible because the typical cubic costs associated with these methods is now restricted to the dimension of each coordinate. Our work, which we call Newtonian Monte Carlo (NMC), is a method to improve MCMC convergence by analyzing the first and second order gradients of the target density to determine a suitable proposal density at each point. Existing first order gradient-based methods suffer from the problem of determining an appropriate step size. Too small a step size and it will take a large number of steps to converge, while a very large step size will cause it to overshoot the high density region. NMC is similar to the Newton-Raphson update in optimization where the second order gradient is used to automatically scale the step size in each dimension. However, our objective is to find a parameterized proposal density rather than the maxima. As a further improvement on existing first and second order methods, we show that random variables with constrained supports don't need to be transformed before taking a gradient step. We demonstrate the efficiency of NMC on a number of different domains. For statistical models where the prior is conjugate to the likelihood, our method recovers the posterior quite trivially in one step. However, we also show results on fairly large non-conjugate models, where NMC performs better than adaptive first order methods such as NUTS or other inexact scalable inference methods such as Stochastic Variational Inference or bootstrapping.