Computing (ratios of) normalizing constants of probability models is a fundamental computational problem for many statistical and scientific studies. Monte Carlo simulation is an effective technique, especially with complex and high-dimensional models. This paper aims to bring to the attention of general statistical audiences of some effective methods originating from theoretical physics and at the same time to explore these methods from a more statistical perspective, through establishing theoretical connections and illustrating their uses with statistical problems. We show that the acceptance ratio method and thermodynamic integration are natural generalizations of importance sampling, which is most familiar to statistical audiences. The former generalizes importance sampling through the use of a single "bridge" density and is thus a case of bridge sampling in the sense of Meng and Wong (1996). Thermodynamic integration, which is also known in the numerical analysis literature as Oga...

Abstract: Let pi(w),i =1, 2, be two densities with common support where each density is known up to a normalizing constant: pi(w) =qi(w)/ci. We have draws from each density (e.g., via Markov chain Monte Carlo), and we want to use these draws to simulate the ratio of the normalizing constants, c1/c2. Such a computational problem is often encountered in likelihood and Bayesian inference, and arises in fields such as physics and genetics. Many methods proposed in statistical and other literature (e.g., computational physics) for dealing with this problem are based on various special cases of the following simple identity: c1 c2 = E2[q1(w)α(w)] E1[q2(w)α(w)]. Here Ei denotes the expectation with respect to pi (i =1, 2), and α is an arbitrary function such that the denominator is non-zero. A main purpose of this paper is to provide a theoretical study of the usefulness of this identity, with focus on (asymptotically) optimal and practical choices of α. Using a simple but informative example, we demonstrate that with sensible (not necessarily optimal) choices of α, we can reduce the simulation error by orders of magnitude when compared to the conventional importance sampling method, which corresponds to α =1/q2. We also introduce several generalizations of this identity for handling more complicated settings (e.g., estimating several ratios simultaneously) and pose several open problems that appear to have practical as well as theoretical value. Furthermore, we discuss related theoretical and empirical work.

In recent years, many investigators have proposed Gibbs prior models to regularize images reconstructed from emission computed tomography data. Unfortunately, hyperparameters used to specify Gibbs priors can greatly influence the degree of regularity imposed by such priors, and as a result, numerous procedures have been proposed to estimate hyperparameter values from observed image data. Many of these procedures attempt to maximize the joint posterior distribution on the image scene. To implement these methods, approximations to the joint posterior densities are required, because the dependence of the Gibbs partition function on the hyperparameter values is unknown. In this paper, we use recent results in Markov Chain Monte Carlo sampling to estimate the relative values of Gibbs partition functions, and using these values, sample from joint posterior distributions on image scenes. This allows for a fully Bayesian procedure which does not fix the hyperparameters at some estimated or spe...

In the Bayesian paradigm, a common method for comparing two models is to compute the Bayes factor, defined as the ratio of their respective marginal likelihoods. In recent phylogenetic works, the numerical evaluation of marginal likelihoods has often been performed using the harmonic mean estimation procedure. In the present paper, we propose to employ another method, based on an analogy with statistical physics, called thermodynamic integration.

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The inverse folding problem (i.e. determining the sequence of a protein given its conformation), has received much attention recently. However, it is usually understood in an engineering perspective, in which the aim is to design a sequence that stably folds into a given target structure. In the present work, we propose a reformulation of the problem as one of statistical inference, where the objective is to learn the sequence patterns displayed by natural sequences of known conformation.

Abstract. Computing (ratios of) normalizing constants of probability models is a fundamental computational problem for many statistical and scientific studies. Monte Carlo simulation is an effective technique, especially with complex and high-dimensional models. This paper aims to bring to the attention of general statistical audiences of some effective methods originating from theoretical physics and at the same time to explore these methods from a more statistical perspective, through establishing theoretical connections and illustrating their uses with statistical problems. We show that the acceptance ratio method and thermodynamic integration are natural generalizations of importance sampling, which is most familiar to statistical audiences. The former generalizes importance sampling through the use of a single “bridge ” density and is thus a case of bridge sampling in the sense of Meng and Wong. Thermodynamic integration, which is also known in the numerical analysis literature as Ogata’s method for high-dimensional integration, corresponds to the use of infinitely many and continuously connected bridges (and thus a “path”). Our path sampling formulation offers more flexibility and thus potential efficiency to thermodynamic integration, and the search of optimal paths turns out to have close connections with the Jeffreys prior density and the Rao and Hellinger distances between two densities. We provide an informative theoretical example as well as two empirical examples (involving 17- to 70-dimensional integrations) to illustrate the potential and implementation of path sampling. We also discuss some open problems.

The k-nearest-neighbour procedure is a well-known deterministic method used in supervised classification. While it has been superseded by more recent methods developed in machine learning, it remains an essential tool for classifiers. This paper proposes a reassessment of this approach as a statistical technique derived from a proper probabilistic model; in particular, we modify the assessment made in a previous analysis of this method undertaken by Holmes and Adams (2002, 2003) where the underlying probabilistic model is not completely well-defined. Once clear probabilistic bases of the k-nearest-neighbour procedure are established, we proceed to the derivation of practical computational tools to conduct Bayesian inference on the parameters of the corresponding model. In particular, we assess the difficulties inherent to pseudo-likelihood and to path sampling approximations of a missing normalising constant, and propose a perfect sampling strategy to implement a correct MCMC sampler associated with our model. Illustrations of the performance of the corresponding Bayesian classifier are provided for two benchmark datasets, demonstrating in particular the limitations of the pseudo-likelihood approximation in this set-up.

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