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Multi-modal Laplace-based sampling

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Abstract

We study the multi-modal Laplace approximation, given by a weighted Gaussian mixture centred at the local minima of the negative log-density, for sampling from probability measures that concentrate around finitely many modes as an inverse-temperature parameter nn grows. Such distributions occur in Bayesian inference in the small noise or large data regime. We derive explicit, non-asymptotic bounds on the Hellinger distance between the multi-modal Laplace approximation and the concentrating posterior. The bound decays like n−1/2n^{-1/2} with nn and the constants depend only polynomially on the dimension dd. Moreover, we analyse the Laplace mixture as a proposal distribution for self-normalised importance sampling and independent Metropolis–Hastings (IMH) targeting concentration multimodal distributions. We derive asymptotic results, as n→∞n\to\infty, on the effective sample size in case of importance sampling as well as on the average acceptance probability, lag-one autocorrelation, and spectral gap in case of IMH. Numerical experiments illustrate and verify our theoretical findings.

Introduction

The extraction of information from complex, multi-modal distributions that are specified only implicitly through evaluations of their densities is a long-standing problem in applied sciences. A promising approach is approximate sampling, that is, generating realizations from a probability measure that is ‘sufficiently close’ to the target distribution. This methodology is frequently used in computational statistics, machine learning, and statistical physics, where the desired distribution often depends on an inverse-temperature parameter. As the inverse temperature increases, intuitively, the distribution becomes increasingly concentrated. While this concentration can make it possible to identify a particularly high probability area, it also poses significant challenges for sampling and can substantially reduce the efficiency of the sampling scheme. We propose a multi-modal Laplace mixture approximation that can serve as a proxy for the target distribution and under suitable assumptions remains capable to capture the asymptotic behavior when the ‘concentration’ increases.

For formalizing the setting let (πn)n∈N(\pi_n)_{n \in\mathbb{N}} be the sequence of (increasingly) concentrating target posterior measures, each defined on Rd\mathbb{R}^d equipped with its Borel σ\sigma-algebra, of the form

πn(dx):=1Zne−nΦn(x)π0(dx),withZn:=∫Rde−nΦn(x)π0(dx),(1)\pi_n(\mathrm{d}x) := \frac{1}{Z_n}e^{-n\Phi_n(x)}\pi_0(\mathrm{d}x), \quad\text{with} \quad Z_n := \int_{\mathbb{R}^d}e^{-n\Phi_n(x)}\pi_0(\mathrm{d}x), \tag*{(1)}

where Φn:Rd→[0,∞)\Phi_n:\mathbb{R}^d \to[0,\infty) represents a (scaled) negative log-likelihood or potential which may depend on the ‘inverse temperature’ n∈Nn \in\mathbb{N} and π0\pi_0 denotes a prior or reference probability measure on Rd\mathbb{R}^d. As motivation of the setting we provide frameworks where such target distributions occur, for instance, as posterior measures in Bayesian inverse problems with real-valued observation vector yy of

Y=Gn(X)+ηnwithX∼π0.Y = G_n(X) + \eta_n \quad\text{with} \quad X \sim\pi_0.

‘Concentration behavior’ for increasing nn of the corresponding posterior distribution is present in the following general scenarios:

a) Assume that the observation operator Gn=GG_n = G (with o∈No \in\mathbb{N}, y∈Roy \in\mathbb{R}^o and G:Rd→RoG:\mathbb{R}^d \to\mathbb{R}^o not depending on nn) and vanishing noise ηn∼N(0,n−1Γ)\eta_n \sim\mathcal{N}(0,n^{-1}\Gamma) (for positive definite symmetric matrix Γ∈Ro×o\Gamma\in\mathbb{R}^{o \times o}) determines

Φn(x):=12∥y−G(x)∥Γ−12,with∥z∥Γ−1:=∥Γ−1/2z∥\Phi_n(x) := \frac{1}{2}\lVert y - G(x)\rVert_{\Gamma^{-1}}^2, \quad\text{with} \quad\lVert z\rVert_{\Gamma^{-1}} := \lVert\Gamma^{-1/2}z\rVert

and Euclidean norm ∥z∥\lVert z\rVert for z∈Roz \in\mathbb{R}^o.

b) For GG given as in a), y=(y1,…,yn)∈Rn⋅oy = (y_1,\ldots,y_n) \in\mathbb{R}^{n \cdot o} for y1,…,yn∈Roy_1,\ldots,y_n \in\mathbb{R}^o, ηn∼N(0,σ2Id⁡no)\eta_n \sim\mathcal{N}(0,\sigma^2\operatorname{Id}_{no}) (with σ>0\sigma> 0 and identity matrix Id⁡no∈Rno×no\operatorname{Id}_{no} \in\mathbb{R}^{no \times no}) consider an observation operator of the form

Gn=(G,…,G):Rd→Rn⋅o,G_n = (G,\ldots,G):\mathbb{R}^d \to\mathbb{R}^{n \cdot o},

such that (for i=1,…,ni = 1,\ldots,n interpreting yiy_i as realization of G(X)+ξiG(X) + \xi_i with ηn=(ξ1,…,ξn)\eta_n = (\xi_1,\ldots,\xi_n)) we have

Φn(x):=12nσ2∑k=1n∥yk−G(x)∥2.\Phi_n(x) := \frac{1}{2n\sigma^2}\sum_{k=1}^{n}\lVert y_k - G(x)\rVert^2.

Scenario a) is referred to as small noise limit case and scenario b) as large data limit case. Let us mention here that we will mostly focus on the small noise limit framework in the theoretical analysis but also consider the large data limit in our numerical experiments.

For large n∈Nn \in\mathbb{N}, a standard tool in Bayesian analysis, cf. [8], and Bayesian machine learning, cf. [4], for dealing with a concentrated posterior measure πn\pi_n is to use their Laplace approximation (LALA) Lπn\mathcal{L}_{\pi_n} as proxy or surrogate. The LA is a Gaussian approximation to πn\pi_n centered around the (assumed) global maximum of its Lebesgue density. It has gained quite some attention in recent years. Particularly, there have been a number of results regarding explicit error bounds and convergence analysis for increasing n→∞n \to\infty, see for example [10, 11, 14, 15, 25, 24, 26].

A particularly remarkable recent result obtained by Katsoulakis and Sverkoiny in [15] provides an explicit upper bound of the total variation distance between πn\pi_n and Lπn\mathcal{L}_{\pi_n} of the form d n−1/2d\,n^{-1/2}, which shows linear dependence on the dimension. Notably, most of the previously cited papers consider the case of uni-modal πn\pi_n. In this work we analyze a suitable LA LπnK\mathcal{L}_{\pi_n}^{K} in the case of multiple but finitely many (here KK) global minimizers of the potential Φn\Phi_n. The, to our knowledge, first asymptotic result on this multi-modal case for Φn=Φ\Phi_n = \Phi being independent of nn can be found in [13]. There, the author shows that when argmin⁡x∈RdΦ(x)={x1,…,xK}\operatorname*{argmin}_{x \in\mathbb{R}^d}\Phi(x) = \{x_1,\ldots,x_K\} for K∈NK \in\mathbb{N}, the weak limit of πn\pi_n is a convex mixture of the Dirac measures δx1,…,δxK\delta_{x_1},\ldots,\delta_{x_K}. Via the construction of explicit couplings, an extension of the former result is achieved in [10], where the pp-Wasserstein distances (with p∈[1,∞)p \in[1,\infty)) between πn\pi_n to the aforementioned Dirac mixture are estimated. In particular, the authors show a convergence of the form n−1/2pn^{-1/2p} under suitable assumptions.

Our contribution. We study the behavior and benefits of the LA for the computation of expectations w.r.t. πn\pi_n of quantities of interest by the use of Monte Carlo methods. In particular, we consider a Gaussian mixture LA for multimodal targets πn\pi_n, cf. [8]. In the first part of the paper, we generalize the convergence result of [24 Theorem 2] to the case of multimodal LA and multimodal πn\pi_n. Moreover, following ideas of [11] we also derive a non-asymptotic bound in Hellinger distance. A particular attention is given to explicitly stating all the constants involved in this bound, especially their dependence on the dimension dd. The second part of the paper is devoted to analyze LA-based methods for Monte Carlo integration w.r.t πn\pi_n. We study the use of the LA as proposal distribution for both self-normalized importance sampling and the independent Metropolis–Hastings algorithm and analyze how their efficiency behaves as n→∞n \to\infty. For LA-based importance sampling, we establish convergence in probability of order n−1+δn^{-1+\delta}, for arbitrary δ>0\delta> 0, for the effective sample size tending to the total sample size as n→∞n \to\infty. For the independent Metropolis–Hastings algorithm we analyze the average acceptance probability, the lag-one autocorrelation, as well as the spectral gap. We provide, under suitable assumptions, a ‘convergence to 1’ statement of the average acceptance rate and spectral gap, accompanied by a ‘convergence to 0’ statement of the lag-one autocorrelation of order n−1/2n^{-1/2}. These theoretical findings are illustrated in various numerical examples.

Outline. In § 2 we introduce the general setting, assumptions and the multimodal LA. § 3 establishes the convergence of LA to πn\pi_n in the Hellinger distance. In Section 4.1 we analyze the LA-based importance sampling whereas in § 4.2 we study the independent Metropolis–Hastings algorithm using the LA as proposal. Afterwards, both methods and statements are considered in several numerical experiments in Section 5. Finally, § 6 concludes.

Preliminaries and Laplace mixture approximation

Notation and Preliminaries

We denote the usual inner product on Rd\mathbb{R}^d and the induced Euclidean norm by ⟨⋅,⋅⟩\langle\cdot,\cdot\rangle and ∥⋅∥\|\cdot\|, respectively. By ∥ ⁣∥ ⁣∥⋅∥ ⁣∥ ⁣∥\|\!\|\!\|\cdot\|\!\|\!\| we denote the matrix norm associated with the Euclidean norm and for a symmetric positive definite matrix A∈Rd×dA \in\mathbb{R}^{d \times d} we define ∥⋅∥A=∥A1/2⋅∥\| \cdot\|_A = \|A^{1/2}\cdot\|.

For a given probability measure π\pi on Rd\mathbb{R}^d we denote by Lp(π)L^p(\pi) the Lebesgue space of all pp-integrable functions f:Rd→Rf:\mathbb{R}^d \to\mathbb{R} with the corresponding Lp(π)L^p(\pi)-norm ∥⋅∥Lp(π)\| \cdot\|_{L^p(\pi)}. For f∈L1(π)f \in L^1(\pi) we set Eπ[f]:=∫Rdf dπ\mathbb{E}_{\pi}[f] := \int_{\mathbb{R}^d} f\,\mathrm{d}\pi and for f∈L2(π)f \in L^2(\pi) we denote Var⁡π(f):=Eπ[(f−Eπ[f])2]\operatorname{Var}_{\pi}(f) := \mathbb{E}_{\pi}[(f-\mathbb{E}_{\pi}[f])^2].

In the following we work with three classical distances and divergences of probability measures π\pi, π~\widetilde{\pi} on Rd\mathbb{R}^d, namely, the total variation distance dTVd_{\mathrm{TV}} and the Hellinger distance dHd_{\mathrm{H}}, which are given by

dTV(π,π~):=12∫Rd∣dπdμ−dπ~dμ∣ dμ,dH(π,π~):=(∫Rd∣dπdμ−dπ~dμ∣2 dμ)1/2,d_{\mathrm{TV}}(\pi,\widetilde{\pi}) := \frac{1}{2}\int_{\mathbb{R}^d}\left|\frac{\mathrm{d}\pi}{\mathrm{d}\mu}-\frac{\mathrm{d}\widetilde{\pi}}{\mathrm{d}\mu}\right|\,\mathrm{d}\mu,\qquad d_{\mathrm{H}}(\pi,\widetilde{\pi}) := \left(\int_{\mathbb{R}^d}\left|\sqrt{\frac{\mathrm{d}\pi}{\mathrm{d}\mu}}-\sqrt{\frac{\mathrm{d}\widetilde{\pi}}{\mathrm{d}\mu}}\right|^2\,\mathrm{d}\mu\right)^{1/2},

where μ\mu denotes a common dominating measure of π\pi and π~\widetilde{\pi} on Rd\mathbb{R}^d and dπdμ\frac{\mathrm{d}\pi}{\mathrm{d}\mu}, dπ~dμ\frac{\mathrm{d}\widetilde{\pi}}{\mathrm{d}\mu} the corresponding Radon–Nikodym derivatives, as well as the χ2\chi^2-divergence of π~\tilde{\pi} from π\pi defined as

χ2(π~∥π):=∫Rd(dπ~dπ−1)2dπ∈[0,∞]\chi^2(\tilde{\pi}\mathbin\Vert\pi) := \int_{\mathbb{R}^d} \left(\frac{\mathrm{d}\tilde{\pi}}{\mathrm{d}\pi}-1\right)^2 \mathrm{d}\pi\in[0,\infty]

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