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Title: Langevin Dynamics as Nonparametric Variational Inference

Paper content:
Variational inference (VI) and Markov chain Monte Carlo (MCMC) are approximate posterior inference algorithms that are often said to have complementary strengths, with VI being fast but biased and MCMC being slower but asymptotically unbiased.
In this paper, we analyze gradient-based MCMC and VI procedures and find theoretical and empirical evidence that these procedures are not as different as one might think.
In particular, a close examination of the Fokker-Planck equation that governs the Langevin dynamics (LD) MCMC procedure reveals that LD implicitly follows a gradient flow that corresponds to a variational inference procedure based on optimizing a nonparametric normalizing flow.
This result suggests that the transient bias of LD (due to too few warmup steps) may track that of VI (due to too few optimization steps), up to differences due to VI’s parameterization and asymptotic bias.
Empirically, we find that the transient biases of these algorithms (and momentum-accelerated versions) do evolve similarly.
This suggests that practitioners with a limited time budget may get more accurate results by running an MCMC procedure (even if it’s far from burned in) than a VI procedure, as long as the variance of the MCMC estimator can be dealt with (e.g., by running many parallel chains).
The central computational problem in Bayesian data analysis is posterior inference.
Exact inference is usually intractable, so practitioners resort to approximations.
Two of the most popular classes of approximate inference algorithms are Markov chain Monte Carlo (MCMC) and variational inference (VI).
VI chooses a family of tractable distributions, and tries to find the member of that family with the lowest KL divergence to the posterior, whereas MCMC simulates a Markov chain whose stationary distribution is the posterior.
VI and MCMC are often said to have complementary strengths: VI is faster but biased, whereas MCMC is slower but asymptotically unbiased.
But statements like this are imprecise; the question is not "how much longer does MCMC take to converge than VI?" but "for a given computational budget, will VI or MCMC give more accurate estimates?"
For that matter, the notion of a one-dimensional computation budget is an oversimplification of modern reality, where parallel computation (especially on GPUs and TPUs) has become cheap but clock speeds have remained nearly constant.
MCMC error due to variance (a.k.a. small effective sample sizes) can be reduced by running more parallel chains on more cores without affecting latency, whereas transient bias (a.k.a. incomplete burn-in or warmup) can only be reduced by running longer chains, necessarily increasing latency.
Likewise, one can reduce the variance of stochastic-gradient VI estimators using parallel computation in the form of minibatches, but zero-variance gradients do not translate to instant convergence.
c A. Authors.
In this paper, we will mostly be motivated by the following question: for a given parallelcompute budget, will VI or MCMC reach a given level of accuracy faster?
We examine this question both theoretically and empirically for two popular gradient-based VI and MCMC algorithms: reparameterized black-box VI (BBVI; Ranganath et al., 2014; Kingma and Welling, 2014; Rezende et al., 2014; Roeder et al., 2017) and Langevin-dynamics MCMC (LD; Roberts and Rosenthal, 1998) .
By reformulating LD as a deterministic normalizing flow (Rezende and Mohamed, 2015) via the Fokker-Planck equation (Jordan et al., 1998; Villani, 2003) , we arrive at a reinterpretation of BBVI as a parametric approximation to the nonparametric LD MCMC procedure.
This interpretation suggests that the transient bias (Angelino et al., 2016) of BBVI (i.e., bias due to insufficient optimization) may track the transient bias of LD (i.e., bias due to insufficient burn-in), and suggesting that the claim that VI is faster than MCMC is an oversimplification.
Empirically, we find that BBVI's transient bias indeed tracks that of LD on several problems.
Our main results are:
• We show theoretically that LD and BBVI both follow the same gradient flow, up to gradient noise and a tangent field induced by the variational parameterization.
• We show empirically that the transient bias of BBVI and MCMC estimators often converges at similar speeds, even when BBVI uses very low-variance gradient estimators and can exactly match the posterior.
When BBVI is asymptotically biased, we likewise find similar convergence behavior until this asymptotic bias kicks in.
Taken together, these results have important implications for practitioners choosing between BBVI and gradient-based MCMC algorithms.
In particular, we argue that BBVI is unlikely to be significantly faster than MCMC unless we can use an amortized-inference strategy (Gershman and Goodman, 2014) to spread the cost of BBVI across many problems, or we do not have access to enough parallel computation that we can reduce the variance of our MCMC estimator to acceptable levels by running many chains in parallel.
Otherwise, as an alternative to BBVI we recommend running as many short MCMC chains as possible, possibly discarding all but the last sample of each chain.
As GPUs and TPUs get more powerful, this strategy will apply to more and more one-off Bayesian-data-analysis problems.
We showed that gradient-based MCMC and VI algorithms implicitly follow the same gradient flow, which causes them to exhibit similar transient behavior.
This suggests that MCMC's main disadvantage over VI is not slow convergence, but high variance.
This disadvantage evaporates when one can cheaply run many parallel MCMC chains, e.g., on modern commodity GPUs.
As such parallel hardware gets cheaper, we predict that MCMC will become attractive relative to VI for more and more problems.

assistant: text: The transient behavior of gradient-based MCMC and variational inference algorithms is more similar than one might think, calling into question the claim that variational inference is faster than MCMC.