Kamiltonian Monte Carlo [reply]
Heiko Strathmann, Dino Sejdinovic, Samuel Livingstone, Zoltán Szabó, and Arthur Gretton arXived paper about Kamiltonian MCMC generated comments from Michael Betancourt, Dan Simpson and myself, which themselves induced the following reply by Heiko, detailed enough to deserve a post of its own.
Adaptation and ergodicity.
We certainly agree that the naive approach of using a non-parametric kernel density estimator on the chain history (as in [Christian’s book, Example 8.8]) as a *proposal* fails spectacularly on simple examples: the probability of proposing in unexplored regions is extremely small, independent of the current position of the MCMC trajectory. This is not what we do though. Instead, we use the gradient of a density estimator, and not the density itself, for our HMC proposal. Just like KAMH, KMC lite in fact falls back to Random Walk Metropolis in previously unexplored regions and therefore inherits geometric ergodicity properties. This in particular includes the ability to explore previously “unseen” regions, even if adaptation has stopped. I implemented a simple illustration and comparison here.
The main point of the ABC example, is that our method does not suffer from the additional bias from Gaussian synthetic likelihoods when being confronted with skewed models. But there is also a computational efficiency aspect. The scheme by Meeds et al. relies on finite differences and requires $2D$ simulations from the likelihood *every time* the gradient is evaluated (i.e. every leapfrog iteration) and H-ABC discards this valuable information subsequently. In contrast, KMC accumulates gradient information from simulations: it only requires to simulate from the likelihood *once* in the accept/reject step after the leapfrog integration (where gradients are available in closed form). The density is only updated then, and not during the leapfrog integration. Similar work on speeding up HMC via energy surrogates can be applied in the tall data scenario.
Monte Carlo gradients.
Approximating HMC when gradients aren’t available is in general a difficult problem. One approach (like surrogate models) may work well in some scenarios while a different approach (i.e. Monte Carlo) may work better in others, and the ABC example showcases such a case. We very much doubt that one size will fit all — but rather claim that it is of interest to find and document these scenarios.
Michael raised the concern that intractable gradients in the Pseudo-Marginal case can be avoided by running an MCMC chain on the joint space (e.g. $(f,\theta)$ for the GP classifier). To us, however, the situation is not that clear. In many cases, the correlations between variables can cause convergence problems (see e.g. here) for the MCMC and have to be addressed by de-correlation schemes (as here), or e.g. by incorporating geometric information, which also needs fixes as Michaels’s very own one. Which is the method of choice with a particular statistical problem at hand? Which method gives the smallest estimation error (if that is the goal?) for a given problem? Estimation error per time? A thorough comparison of these different classes of algorithms in terms of performance related to problem class would help here. Most papers (including ours) only show experiments favouring their own method.
GP estimator quality.
Finally, to address Michael’s point on the consistency of the GP estimator of the density gradient: this is discussed In the original paper on the infinite dimensional exponential family. As Michael points out, higher dimensional problems are unavoidably harder, however the specific details are rather involved. First, in terms of theory: both the well-specified case (when the natural parameter is in the RKHS, Section 4), and the ill-specified case (the natural parameter is in a “reasonable”, larger class of functions, Section 5), the estimate is consistent. Consistency is obtained in various metrics, including the L² error on gradients. The rates depend on how smooth the natural parameter is (and indeed a poor choice of hyper-parameter will mean slower convergence). The key point, in regards to Michael’s question, is that the smoothness requirement becomes more restrictive as the dimension increases: see Section 4.2, “range space assumption”.
Second, in terms of practice: we have found in experiments that the infinite dimensional exponential family does perform considerably better than a kernel density estimator when the dimension increases (Section 6). In other words, our density estimator can take advantage of smoothness properties of the “true” target density to get good convergence rates. As a practical strategy for hyper-parameter choice, we cross-validate, which works well empirically despite being distasteful to Bayesians. Experiments in the KMC paper also indicate that we can scale these estimators up to dimensions in the 100s on Laptop computers (unlike most other gradient estimation techniques in HMC, e.g. the ones in your HMC & sub-sampling note, or the finite differences in Meeds et al).