**O**nce in a while, or a wee bit more frequently (!), it proves impossible to communicate with a contributor of a question on X validated. A recent instance was about simulating from a multivariate kernel density estimate where the kernel terms at x¹,x²,… are Gaussian kernels applied to the inverses of the norms |x-x¹|, |x-x²|,… rather than to the norms as in the usual formulation. The reason for using this type of kernel is unclear, as it certainly does not converge to an estimate of the density of the sample x¹,x²,… as the sample size grows, since it excludes a neighbourhood of each point in the sample. Since the kernel term tends to a non-zero constant at infinity, the support of the density estimate is restricted to the hypercube [0,1]x…x[0,1], again with unclear motivations. No mention being made of the bandwidth adopted for this kernel. If one takes this exotic density as a given, the question is rather straightforward as the support is compact, the density bounded and a vanilla accept-reject can be implemented. As illustrated by the massive number of comments on that entry, it did not work as the contributor adopted a fairly bellicose attitude about suggestions from moderators on that site and could not see the point in our requests for clarification, despite plotting a version of the kernel that had its maximum [and not its minimum] at x¹… After a few attempts, including writing a complete answer, from which the above graph is taken (based on an initial understanding of the support being for (x-x¹), …), I gave up and deleted all my entries.On that question.

## Archive for non-parametric kernel estimation

## hitting a wall

Posted in Books, Kids, R, Statistics, University life with tags basic statistics, cross validated, kernel density estimator, non-parametric kernel estimation, simulation, Statistical Forum on July 5, 2018 by xi'an## ABC²DE

Posted in Books, Statistics with tags ABC, ABC algorithm, Carnegie Mellon University, CMU, conditional density, cosmology, Edinburgh, FlexCode, IAP, local regression, local scaling, Monte Carlo error, non-parametric kernel estimation, reference table on June 25, 2018 by xi'an**A** recent arXival on a new version of ABC based on kernel estimators (but one could argue that *all* ABC versions are based on kernel estimators, one way or another.) In this ABC-CDE version, Izbicki, Lee and Pospisilz [from CMU, hence the picture!] argue that past attempts failed to exploit the full advantages of kernel methods, including the 2016 ABCDE method (from Edinburgh) briefly covered on this blog. (As an aside, CDE stands for conditional density estimation.) They also criticise these attempts at selecting summary statistics and hence failing in sufficiency, which seems a non-issue to me, as already discussed numerous times on the ‘Og. One point of particular interest in the long list of drawbacks found in the paper is the inability to compare several estimates of the posterior density, since this is not directly ingrained in the Bayesian construct. Unless one moves to higher ground by calling for Bayesian non-parametrics within the ABC algorithm, a perspective which I am not aware has been pursued so far…

The selling points of ABC-CDE are that (a) the true focus is on estimating a conditional density at the observable x⁰ rather than everywhere. Hence, rejecting simulations from the reference table if the pseudo-observations are too far from x⁰ (which implies using a relevant distance and/or choosing adequate summary statistics). And then creating a conditional density estimator from this subsample (which makes me wonder at a double use of the data).

The specific density estimation approach adopted for this is called FlexCode and relates to an earlier if recent paper from Izbicki and Lee I did not read. As in many other density estimation approaches, they use an orthonormal basis (including wavelets) in low dimension to estimate the marginal of the posterior for one or a few components of the parameter θ. And noticing that the posterior marginal is a weighted average of the terms in the basis, where the weights are the posterior expectations of the functions themselves. All fine! The next step is to compare [posterior] estimators through an integrated squared error loss that does not integrate the prior or posterior and does not tell much about the quality of the approximation for Bayesian inference in my opinion. It is furthermore approximated by a doubly integrated [over parameter and pseudo-observation] squared error loss, using the ABC(ε) sample from the prior predictive. And the approximation error only depends on the regularity of the error, that is the difference between posterior and approximated posterior. Which strikes me as odd, since the Monte Carlo error should take over but does not appear at all. I am thus unclear as to whether or not the convergence results are that relevant. (A difficulty with this paper is the strong dependence on the earlier one as it keeps referencing one version or another of FlexCode. Without reading the original one, I spotted a mention made of the use of random forests for selecting summary statistics of interest, without detailing the difference with our own ABC random forest papers (for both model selection and estimation). For instance, the remark that “nuisance statistics do not affect the performance of FlexCode-RF much” reproduces what we observed with ABC-RF.

The long experiment section always relates to the most standard rejection ABC algorithm, without accounting for the many alternatives produced in the literature (like Li and Fearnhead, 2018. that uses Beaumont et al’s 2002 scheme, along with importance sampling improvements, or ours). In the case of real cosmological data, used twice, I am uncertain of the comparison as I presume the truth is unknown. Furthermore, from having worked on similar data a dozen years ago, it is unclear why ABC is necessary in such context (although I remember us running a test about ABC in the Paris astrophysics institute once).

## postprocessing for ABC

Posted in Books, Statistics with tags ABC, copulas, inverse cdf, non-parametric kernel estimation, post-processing on June 1, 2017 by xi'an**T**wo weeks ago, G.S. Rodrigues, Dennis Prangle and Scott Sisson have recently arXived a paper on recalibrating ABC output to make it correctly calibrated (in the frequentist sense). As in earlier papers, it takes advantage of the fact that the tail posterior probability should be uniformly distributed at the true value of the [simulated] parameter behind the [simulated] data. And as in Prangle et al. (2014), relies on a copula representation. The main notion is that marginals posteriors can be reasonably approximated by non-parametric kernel estimators, which means that an F⁰oF⁻¹ transform can be applied to an ABC reference table in a fully non-parametric extension of Beaumont et al. (2002). Besides the issue that F is an approximation, I wonder about the computing cost of this approach, given that computing the post-processing transforms comes at a cost of O(pT²) when p is the dimension of the parameter and T the size of the ABC learning set… One question that came to me while discussing the paper with Jean-Michel Marin is why one would use F⁻¹(θ¹|s) instead of directly a uniform U(0,1) since in theory this should be a uniform U(0,1).

## importance sampling by kernel smoothing [experiment]

Posted in Books, R, Statistics with tags Bernoulli, importance sampling, leave-one-out calibration, non-parametric kernel estimation, R, unbiased estimation, variance correction on October 13, 2016 by xi'an**F**ollowing my earlier post on Delyon and Portier’s proposal to replacing the true importance distribution ƒ with a leave-one-out (!) kernel estimate in the importance sampling estimator, I ran a simple one-dimensional experiment to compare the performances of the traditional method with this alternative. The true distribution is a N(0,½) with an importance proposal a N(0,1) distribution, the target is the function h(x)=x⁶ [1-0.9 sin(3x)], n=2643 is the number of simulations, and the density is estimated via the call to the default ** density()** R function. The first three boxes are for the regular importance sampler, and the kernel and the corrected kernel versions of Delyon and Portier, while the second set of three considers the self-normalised alternatives. In all kernel versions, the variability is indeed much lower than with importance sampling, but the bias is persistent, with no clear correction brought by the first order proposal in the paper, while those induce a significant increase in computing time:

> benchmark( + for (t in 1:100){ + x=sort(rnorm(N));fx=dnorm(x) + imp1=dnorm(x,sd=.5)/fx}) replicas elapsed relative user.child sys.child 1 100 7.948 7.94 0.012 > benchmark( + for (t in 1:100){ + x=sort(rnorm(N));hatf=density(x) + hatfx=approx(hatf$x,hatf$y, x)$y + imp2=dnorm(x,sd=.5)/hatfx}) replicas elapsed relative user.child sys.child 1 100 19.272 18.473 0.94 > benchmark( + for (t in 1:100){ + x=sort(rnorm(N));hatf=density(x) + hatfx=approx(hatf$x,hatf$y, x)$y + bw=hatf$bw + for (i in 1:N) Kx[i]=1-sum((dnorm(x[i], + mean=x[-i],sd=bw)-hatfx[i])^2)/NmoNmt/hatfx[i]^2 + imp3=dnorm(x,sd=.5)*Kx/hatfx}) replicas elapsed relative user.child sys.child 1 100 11378.38 7610.037 17.239

which follows from the O(n) cost in deriving the kernel estimate for all observations (and I did not even use the leave-one-out option…) The R computation of the variance is certainly not optimal, far from it, but those enormous values give an indication of the added cost of the step, which does not even seem productive in terms of variance reduction… *[Warning: the comparison is only done over one model and one target integrand, thus does not pretend at generality!]*

## importance sampling by kernel smoothing

Posted in Books, Statistics with tags Bernoulli, importance sampling, leave-one-out calibration, non-parametric kernel estimation, unbiased estimation, variance correction on September 27, 2016 by xi'an**A**s noted in an earlier post, Bernard Delyon and François Portier have recently published a paper in Bernoulli about improving the speed of convergence of an importance sampling estimator of

∫ φ(x) dx

when replacing the true importance distribution ƒ with a leave-one-out (!) kernel estimate in the importance sampling estimator… They also consider a debiased version that converges even faster at the rate

where n is the sample size, h the bandwidth and d the dimension. There is however a caveat, namely a collection of restrictive assumptions on the components of this new estimator:

- the integrand φ has a compact support, is bounded, and satisfies some Hölder-type regularity condition;
- the importance distribution ƒ is upper and lower bounded, its r-th order derivatives are upper bounded;
- the kernel K is order r, with exponential tails, and symmetric;
- the leave-one-out correction for bias has a cost O(n²) compared with O(n) cost of the regular Monte-Carlo estimator;
- the bandwidth h in the kernel estimator has a rate in n linked with the dimension d and the regularity indices of ƒ and φ

and this bandwidth needs to be evaluated as well. In the paper the authors rely on a control variate for which the integral is known, but which “looks like φ”, a strong requirement *in appearance only* since this new function is the convolution of φ with a kernel estimate of ƒ which expectation is the original importance estimate of the integral. This sounds convoluted but this is a generic control variate nonetheless! But this is also a costly step. Because of the kernel estimation aspect, the method deteriorates with the dimension of the variate x. However, since φ(x) is a real number, I wonder if running the non-parametric density estimate directly on the sample of φ(x)’s would lead to an improved estimator…

## Kamiltonian Monte Carlo [reply]

Posted in Books, Statistics, University life with tags adaptive MCMC methods, Bayesian quadrature, Gatsby, Hamiltonian Monte Carlo, London, Markov chain, Monte Carlo Statistical Methods, non-parametric kernel estimation, reproducing kernel Hilbert space, RKHS, smoothness on July 3, 2015 by xi'an**H**eiko 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.

**ABC example.**

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).

## Kamiltonian Monte Carlo [no typo]

Posted in Books, Statistics, University life with tags adaptive MCMC methods, Bayesian quadrature, Gatsby, Hamiltonian Monte Carlo, Introducing Monte Carlo Methods with R, London, Markov chain, non-parametric kernel estimation, reproducing kernel Hilbert space, RKHS, smoothness on June 29, 2015 by xi'an**H**eiko Strathmann, Dino Sejdinovic, Samuel Livingstone, Zoltán Szabó, and Arthur Gretton arXived a paper last week about Kamiltonian MCMC, the K being related with RKHS. (RKHS as in another KAMH paper for adaptive Metropolis-Hastings by essentially the same authors, plus Maria Lomeli and Christophe Andrieu. And another paper by some of the authors on density estimation via infinite exponential family models.) The goal here is to bypass the computation of the derivatives in the moves of the Hamiltonian MCMC algorithm by using a kernel surrogate. While the genuine RKHS approach operates within an infinite exponential family model, two versions are proposed, KMC lite with an increasing sequence of RKHS subspaces, and KMC finite, with a finite dimensional space. In practice, this means using a leapfrog integrator with a different potential function, hence with a different dynamics.

The estimation of the infinite exponential family model is somewhat of an issue, as it is estimated from the past history of the Markov chain, simplified into a random subsample from this history [presumably without replacement, meaning the Markovian structure is lost on the subsample]. This is puzzling because there is dependence on the whole past, which cancels ergodicity guarantees… For instance, we gave an illustration in Introducing Monte Carlo Methods with R [Chapter 8] of the poor impact of approximating the target by non-parametric kernel estimates. I would thus lean towards the requirement of a secondary Markov chain to build this kernel estimate. The authors are obviously aware of this difficulty and advocate an attenuation scheme. There is also the issue of the cost of a kernel estimate, in O(n³) for a subsample of size n. If, instead, a fixed dimension m for the RKHS is selected, the cost is in O(tm²+m³), with the advantage of a feasible on-line update, making it an O(m³) cost in fine. But again the worry of using the whole past of the Markov chain to set its future path…

Among the experiments, a KMC for ABC that follows the recent proposal of Hamiltonian ABC by Meeds et al. The arguments are interesting albeit sketchy: KMC-ABC does not require simulations at each leapfrog step, is it because the kernel approximation does not get updated at each step? Puzzling.

I also discussed the paper with Michael Betancourt (Warwick) and here his comments:

“I’m hesitant for the same reason I’ve been hesitant about algorithms like Bayesian quadrature and GP emulators in general. Outside of a few dimensions I’m not convinced that GP priors have enough regularization to really specify the interpolation between the available samples, so any algorithm that uses a single interpolation will be fundamentally limited (as I believe is born out in non-trivial scaling examples) and trying to marginalize over interpolations will be too awkward.

They’re really using kernel methods to model the target density which then gives the gradient analytically. RKHS/kernel methods/ Gaussian processes are all the same math — they’re putting prior measures over functions. My hesitancy is thatthese measures are at once more diffuse than people think (there are lots of functions satisfying a given smoothness criterion) and more rigid than people think (perturb any of the smoothness hyper-parameters and you get an entirely new space of functions).

When using these methods as an emulator you have to set the values of the hyper-parameters which locks in a very singulardefinition of smoothness and neglects all others. But even within this singular definition there are a huge number of possible functions. So when you only have a few points to constrain the emulation surface, how accurate can you expect the emulator to be between the points?

In most cases where the gradient is unavailable it’s either because (a) people are using decades-old Fortran black boxes that no one understands, in which case there are bigger problems than trying to improve statistical methods or (b) there’s a marginalization, in which case the gradients are given by integrals which can be approximated with more MCMC. Lots of options.”