We introduce and characterise the performance of the Markov chain Monte Carlo (MCMC) inference method Prune Sampling for discrete and deterministic Bayesian networks (BNs). We developed a procedure to obtain the performance of a MCMC sampling method in the limit of infinite simulation time, extrapolated from relatively short simulations. This approach was used to conduct a study to compare the accuracy, rate of convergence and the time consumption of Prune Sampling with two conventional MCMC sampling methods: Gibbs- and Metropolis sampling. We show that Markov chains created by Prune Sampling always converge to the desired posterior distribution, also for networks where conventional Gibbs sampling fails. Beside this, we demonstrate that pruning outperforms Gibbs sampling, at least for a certain class of BNs. Though, this tempting feature comes at a price. In the first version of Prune Sampling, for large BNs the procedure to choose the next iteration step uniformly is rather time intensive. Our conclusion is that Prune Sampling is a competitive method for all types of small and medium sized BNs, but (for now) standard methods still perform better for all types of large BNs.
Compact Bayesian Neural Networks via pruned MCMC sampling
ITTC ARC Centre for Data Analytics for Resources and Environment（ITTC ARC资源与环境数据分析中心）；University of Sydney（悉尼大学）；UNSW Data Science Hub（新南威尔士大学数据科学中心）；University of New South Wales（新南威尔士大学）；Geocoastal Research Group（地理海岸研究组）；Transitional Artificial Intelligence Research Group（过渡人工智能研究组）
We establish $L^2$-exponential convergence rate for three popular piecewise deterministic Markov processes for sampling: the randomized Hamiltonian Monte Carlo method, the zigzag process, and the bouncy particle sampler. Our analysis is based on a variational framework for hypocoercivity, which combines a Poincaré-type inequality in time-augmented state space and a standard $L^2$ energy estimate. Our analysis provides explicit convergence rate estimates, which are more quantitative than existing results.
University of Amsterdam（阿姆斯特丹大学）；Higher School of Economics（高等经济学院）；CIFAR（加拿大高等研究院）
Markov Chain Monte Carlo (MCMC) algorithms ubiquitously employ complex deterministic transformations to generate proposal points that are then filtered by the Metropolis-Hastings-Green (MHG) test. However, the condition of the target measure invariance puts restrictions on the design of these transformations. In this paper, we first derive the acceptance test for the stochastic Markov kernel considering arbitrary deterministic maps as proposal generators. When applied to the transformations with orbits of period two (involutions), the test reduces to the MHG test. Based on the derived test we …
Sampling from a complex distribution $π$ and approximating its intractable normalizing constant Z are challenging problems. In this paper, a novel family of importance samplers (IS) and Markov chain Monte Carlo (MCMC) samplers is derived. Given an invertible map T, these schemes combine (with weights) elements from the forward and backward Orbits through points sampled from a proposal distribution $ρ$. The map T does not leave the target $π$ invariant, hence the name NEO, standing for Non-Equilibrium Orbits. NEO-IS provides unbiased estimators of the normalizing constant and self-normalized IS…
Aalto University（阿尔托大学）；Department of Computer Science（计算机科学系）
Approximate Bayesian inference estimates descriptors of an intractable target distribution - in essence, an optimization problem within a family of distributions. For example, Langevin dynamics (LD) extracts asymptotically exact samples from a diffusion process because the time evolution of its marginal distributions constitutes a curve that minimizes the KL-divergence via steepest descent in the Wasserstein space. Parallel to LD, Stein variational gradient descent (SVGD) similarly minimizes the KL, albeit endowed with a novel Stein-Wasserstein distance, by deterministically transporting a set…
We show fundamental properties of the Markov semigroup of recently proposed MCMC algorithms based on Piecewise-deterministic Markov processes (PDMPs) such as the Bouncy Particle Sampler, the Zig-Zag process or the Randomized Hamiltonian Monte Carlo method. Under assumptions typically satisfied in MCMC settings, we prove that PDMPs are Feller and that their generator admits the space of infinitely differentiable functions with compact support as a core. As we illustrate via martingale problems and a simplified proof of the invariance of target distributions, these results provide a fundamental …
Component-wise MCMC algorithms, including Gibbs and conditional Metropolis-Hastings samplers, are commonly used for sampling from multivariate probability distributions. A long-standing question regarding Gibbs algorithms is whether a deterministic-scan (systematic-scan) sampler converges faster than its random-scan counterpart. We answer this question when the samplers involve two components by establishing an exact quantitative relationship between the $L^2$ convergence rates of the two samplers. The relationship shows that the deterministic-scan sampler converges faster. We also establish q…
In this article, we derive a novel non-reversible, continuous-time Markov chain Monte Carlo (MCMC) sampler, called Coordinate Sampler, based on a piecewise deterministic Markov process (PDMP), which can be seen as a variant of the Zigzag sampler. In addition to proving a theoretical validation for this new sampling algorithm, we show that the Markov chain it induces exhibits geometrical ergodicity convergence, for distributions whose tails decay at least as fast as an exponential distribution and at most as fast as a Gaussian distribution. Several numerical examples highlight that our coordina…
MCMC using $\textit{bouncy}$ Hamiltonian dynamics: A unifying framework for Hamiltonian Monte Carlo and piecewise deterministic Markov process samplers
University of Amsterdam（阿姆斯特丹大学）；Qualcomm AI Research, Qualcomm Technologies Netherlands B.V.（高通技术荷兰有限公司高通人工智能研究院）
Deterministic dynamics is an essential part of many MCMC algorithms, e.g. Hybrid Monte Carlo or samplers utilizing normalizing flows. This paper presents a general construction of deterministic measure-preserving dynamics using autonomous ODEs and tools from differential geometry. We show how Hybrid Monte Carlo and other deterministic samplers follow as special cases of our theory. We then demonstrate the utility of our approach by constructing a continuous non-sequential version of Gibbs sampling in terms of an ODE flow and extending it to discrete state spaces. We find that our deterministic…
Label switching is a well-known and fundamental problem in Bayesian estimation of mixture or hidden Markov models. In case that the prior distribution of the model parameters is the same for all states, then both the likelihood and posterior distribution are invariant to permutations of the parameters. This property makes Markov chain Monte Carlo (MCMC) samples simulated from the posterior distribution non-identifiable. In this paper, the \pkg{label.switching} package is introduced. It contains one probabilistic and seven deterministic relabelling algorithms in order to post-process a given MC…
We study control variate methods for Markov chain Monte Carlo (MCMC) in the setting of deterministic sweep sampling using $K\geq 2$ transition kernels. New variance reduction results are provided for MCMC averages based on sweeps over general transition kernels, leading to a particularly simple control variate estimator in the setting of deterministic sweep Gibbs sampling. Theoretical comparisons of our proposed control variate estimators with existing literature are made, and a simulation study is performed to examine the amount of variance reduction in some example cases. We also relate cont…
Markov chain Monte Carlo algorithms are used to simulate from complex statistical distributions by way of a local exploration of these distributions. This local feature avoids heavy requests on understanding the nature of the target, but it also potentially induces a lengthy exploration of this target, with a requirement on the number of simulations that grows with the dimension of the problem and with the complexity of the data behind it. Several techniques are available towards accelerating the convergence of these Monte Carlo algorithms, either at the exploration level (as in tempering, Ham…
We introduce a new version of particle filter in which the number of "children" of a particle at a given time has a Poisson distribution. As a result, the number of particles is random and varies with time. An advantage of this scheme is that descendants of different particles can evolve independently. It makes easy to parallelize computations. Moreover, particle filter with Poisson resampling is readily adapted to the case when a hidden process is a continuous time, piecewise deterministic semi-Markov process. We show that the basic techniques of particle MCMC, namely particle independent Met…
In this paper, an approach to estimating a nonlinear deterministic model is presented. We introduce a stochastic model with extremely small variances so that the deterministic and stochastic models are essentially indistinguishable from each other. This point is explained in the paper. The estimation is then carried out using stochastic optimisation based on Markov chain Monte Carlo (MCMC) methods.
Lightweight, source-to-source transformation approaches to implementing MCMC for probabilistic programming languages are popular for their simplicity, support of existing deterministic code, and ability to execute on existing fast runtimes. However, they are also slow, requiring a complete re-execution of the program on every Metropolis Hastings proposal. We present a new extension to the lightweight approach, C3, which enables efficient, incrementalized re-execution of MH proposals. C3 is based on two core ideas: transforming probabilistic programs into continuation passing style (CPS), and c…
We introduce a new algorithm for approximate inference that combines reparametrization, Markov chain Monte Carlo and variational methods. We construct a very flexible implicit variational distribution synthesized by an arbitrary Markov chain Monte Carlo operation and a deterministic transformation that can be optimized using the reparametrization trick. Unlike current methods for implicit variational inference, our method avoids the computation of log density ratios and therefore it is easily applicable to arbitrary continuous and differentiable models. We demonstrate the proposed algorithm fo…
Markov Chain Monte Carlo (MCMC) is a class of algorithms to sample complex and high-dimensional probability distributions. The Metropolis-Hastings (MH) algorithm, the workhorse of MCMC, provides a simple recipe to construct reversible Markov kernels. Reversibility is a tractable property that implies a less tractable but essential property here, invariance. Reversibility is however not necessarily desirable when considering performance. This has prompted recent interest in designing kernels breaking this property. At the same time, an active stream of research has focused on the design of nove…
We introduce deep involutive generative models, a new architecture for deep generative modeling, and use them to define Involutive Neural MCMC, a new approach to fast neural MCMC. An involutive generative model represents a probability kernel $G(ϕ\mapsto ϕ')$ as an involutive (i.e., self-inverting) deterministic function $f(ϕ, π)$ on an enlarged state space containing auxiliary variables $π$. We show how to make these models volume preserving, and how to use deep volume-preserving involutive generative models to make valid Metropolis-Hastings updates based on an auxiliary variable scheme with …
Bayesian modelling and computational inference by Markov chain Monte Carlo (MCMC) is a principled framework for large-scale uncertainty quantification, though is limited in practice by computational cost when implemented in the simplest form that requires simulating an accurate computer model at each iteration of the MCMC. The delayed acceptance Metropolis--Hastings MCMC leverages a reduced model for the forward map to lower the compute cost per iteration, though necessarily reduces statistical efficiency that can, without care, lead to no reduction in the computational cost of computing estim…
Markov Chain Monte Carlo (MCMC) and Belief Propagation (BP) are the most popular algorithms for computational inference in Graphical Models (GM). In principle, MCMC is an exact probabilistic method which, however, often suffers from exponentially slow mixing. In contrast, BP is a deterministic method, which is typically fast, empirically very successful, however in general lacking control of accuracy over loopy graphs. In this paper, we introduce MCMC algorithms correcting the approximation error of BP, i.e., we provide a way to compensate for BP errors via a consecutive BP-aware MCMC. Our fra…
ParaMonte::Python (standing for Parallel Monte Carlo in Python) is a serial and MPI-parallelized library of (Markov Chain) Monte Carlo (MCMC) routines for sampling mathematical objective functions, in particular, the posterior distributions of parameters in Bayesian modeling and analysis in data science, Machine Learning, and scientific inference in general. In addition to providing access to fast high-performance serial/parallel Monte Carlo and MCMC sampling routines, the ParaMonte::Python library provides extensive post-processing and visualization tools that aim to automate and streamline t…
Recently there have been exciting developments in Monte Carlo methods, with the development of new MCMC and sequential Monte Carlo (SMC) algorithms which are based on continuous-time, rather than discrete-time, Markov processes. This has led to some fundamentally new Monte Carlo algorithms which can be used to sample from, say, a posterior distribution. Interestingly, continuous-time algorithms seem particularly well suited to Bayesian analysis in big-data settings as they need only access a small sub-set of data points at each iteration, and yet are still guaranteed to target the true posteri…
Piecewise Deterministic Markov Processes (PDMPs) are studied in a general framework. First, different constructions are proven to be equivalent. Second, we introduce a coupling between two PDMPs following the same differential flow which implies quantitative bounds on the total variation between the marginal distributions of the two processes. Finally two results are established regarding the invariant measures of PDMPs. A practical condition to show that a probability measure is invariant for the associated PDMP semi-group is presented. In a second time, a bound on the invariant probability m…
We construct a new framework for accelerating Markov chain Monte Carlo in posterior sampling problems where standard methods are limited by the computational cost of the likelihood, or of numerical models embedded therein. Our approach introduces local approximations of these models into the Metropolis-Hastings kernel, borrowing ideas from deterministic approximation theory, optimization, and experimental design. Previous efforts at integrating approximate models into inference typically sacrifice either the sampler's exactness or efficiency; our work seeks to address these limitations by expl…
An intriguing new class of piecewise deterministic Markov processes (PDMPs) has recently been proposed as an alternative to Markov chain Monte Carlo (MCMC). In order to facilitate the application to a larger class of problems, we propose a new class of PDMPs termed Gibbs zig-zag samplers, which allow parameters to be updated in blocks with a zig-zag sampler applied to certain parameters and traditional MCMC-style updates to others. We demonstrate the flexibility of this framework on posterior sampling for logistic models with shrinkage priors for high-dimensional regression and random effects …
Parallel tempering (PT) methods are a popular class of Markov chain Monte Carlo schemes used to sample complex high-dimensional probability distributions. They rely on a collection of $N$ interacting auxiliary chains targeting tempered versions of the target distribution to improve the exploration of the state-space. We provide here a new perspective on these highly parallel algorithms and their tuning by identifying and formalizing a sharp divide in the behaviour and performance of reversible versus non-reversible PT schemes. We show theoretically and empirically that a class of non-reversibl…
We explore a general framework in Markov chain Monte Carlo (MCMC) sampling where sequential proposals are tried as a candidate for the next state of the Markov chain. This sequential-proposal framework can be applied to various existing MCMC methods, including Metropolis-Hastings algorithms using random proposals and methods that use deterministic proposals such as Hamiltonian Monte Carlo (HMC) or the bouncy particle sampler. Sequential-proposal MCMC methods construct the same Markov chains as those constructed by the delayed rejection method under certain circumstances. In the context of HMC,…
Very recently, Transformation based Markov Chain Monte Carlo (TMCMC) was proposed by Dutta and Bhattcharya (2013) as a much efficient alternative to the Metropolis-Hastings algorithm, Random Walk Metropolis (RWM) algorithm, especially in high dimensions. The main advantage of this algorithm is that it simultaneously updates all components of a high dimensional parameter by some appropriate deterministic transformation of a single random variable, thereby reducing time complexity and enhancing the acceptance rate. The optimal scaling of the additive TMCMC approach has already been studied for t…
Andersen dynamics is a standard method for molecular simulations, and a precursor of the Hamiltonian Monte Carlo algorithm used in MCMC inference. The stochastic process corresponding to Andersen dynamics is a PDMP (piecewise deterministic Markov process) that iterates between Hamiltonian flows and velocity randomizations of randomly selected particles. Both from the viewpoint of molecular dynamics and MCMC inference, a basic question is to understand the convergence to equilibrium of this PDMP particularly in high dimension. Here we present couplings to obtain sharp convergence bounds in the …
Markov Chain Monte Carlo (MCMC) algorithms are widely used for stochastic optimization, sampling, and integration of mathematical objective functions, in particular, in the context of Bayesian inverse problems and parameter estimation. For decades, the algorithm of choice in MCMC simulations has been the Metropolis-Hastings (MH) algorithm. An advancement over the traditional MH-MCMC sampler is the Delayed-Rejection Adaptive Metropolis (DRAM). In this paper, we present MatDRAM, a stochastic optimization, sampling, and Monte Carlo integration toolbox in MATLAB which implements a variant of the D…
Markov chain Monte Carlo (MCMC) is a key algorithm in computational statistics, and as datasets grow larger and models grow more complex, many popular MCMC algorithms become too computationally expensive to be practical. Recent progress has been made on this problem through development of MCMC algorithms based on Piecewise Deterministic Markov Processes (PDMPs), irreversible processes that can be engineered to converge at a rate which is independent of the size of data. While there has understandably been a surge of theoretical studies following these results, PDMPs have so far only been imple…
We propose and analyze two new MCMC sampling algorithms, the Vaidya walk and the John walk, for generating samples from the uniform distribution over a polytope. Both random walks are sampling algorithms derived from interior point methods. The former is based on volumetric-logarithmic barrier introduced by Vaidya whereas the latter uses John's ellipsoids. We show that the Vaidya walk mixes in significantly fewer steps than the logarithmic-barrier based Dikin walk studied in past work. For a polytope in $\mathbb{R}^d$ defined by $n >d$ linear constraints, we show that the mixing time from a wa…
In this article we propose a novel MCMC method based on deterministic transformations T: X x D --> X where X is the state-space and D is some set which may or may not be a subset of X. We refer to our new methodology as Transformation-based Markov chain Monte Carlo (TMCMC). One of the remarkable advantages of our proposal is that even if the underlying target distribution is very high-dimensional, deterministic transformation of a one-dimensional random variable is sufficient to generate an appropriate Markov chain that is guaranteed to converge to the high-dimensional target distribution. Apa…
A novel class of non-reversible Markov chain Monte Carlo schemes relying on continuous-time piecewise-deterministic Markov Processes has recently emerged. In these algorithms, the state of the Markov process evolves according to a deterministic dynamics which is modified using a Markov transition kernel at random event times. These methods enjoy remarkable features including the ability to update only a subset of the state components while other components implicitly keep evolving and the ability to use an unbiased estimate of the gradient of the log-target while preserving the target as invar…
Max Planck Institute for Empirical Aesthetics（马克斯·普朗克经验美学研究所）；Frankfurt（法兰克福）；Hunter College CUNY（纽约市立大学亨特学院）；The CUNY Graduate Center（纽约市立大学研究生院）
A core problem in cognitive science and machine learning is to understand how humans derive semantic representations from perceptual objects, such as color from an apple, pleasantness from a musical chord, or seriousness from a face. Markov Chain Monte Carlo with People (MCMCP) is a prominent method for studying such representations, in which participants are presented with binary choice trials constructed such that the decisions follow a Markov Chain Monte Carlo acceptance rule. However, while MCMCP has strong asymptotic properties, its binary choice paradigm generates relatively little infor…
We present an iterative Markov chainMonte Carlo algorithm for computingreference priors and minimax risk forgeneral parametric families. Ourapproach uses MCMC techniques based onthe Blahut-Arimoto algorithm forcomputing channel capacity ininformation theory. We give astatistical analysis of the algorithm,bounding the number of samples requiredfor the stochastic algorithm to closelyapproximate the deterministic algorithmin each iteration. Simulations arepresented for several examples fromexponential families. Although we focuson applications to reference priors andminimax risk, the methods and …
University of Helsinki（赫尔辛基大学）；Universidad Carlos III de Madrid（马德里卡洛斯三世大学）；Universidad Politécnica de Madrid（马德里理工大学）
Monte Carlo methods represent the "de facto" standard for approximating complicated integrals involving multidimensional target distributions. In order to generate random realizations from the target distribution, Monte Carlo techniques use simpler proposal probability densities to draw candidate samples. The performance of any such method is strictly related to the specification of the proposal distribution, such that unfortunate choices easily wreak havoc on the resulting estimators. In this work, we introduce a layered (i.e., hierarchical) procedure to generate samples employed within a Mon…
The sampling of probability distributions specified up to a normalization constant is an important problem in both machine learning and statistical mechanics. While classical stochastic sampling methods such as Markov Chain Monte Carlo (MCMC) or Langevin Dynamics (LD) can suffer from slow mixing times there is a growing interest in using normalizing flows in order to learn the transformation of a simple prior distribution to the given target distribution. Here we propose a generalized and combined approach to sample target densities: Stochastic Normalizing Flows (SNF) -- an arbitrary sequence …
This paper introduces Tree-Pyramidal Adaptive Importance Sampling (TP-AIS), a novel iterated sampling method that outperforms state-of-the-art approaches like deterministic mixture population Monte Carlo (DM-PMC), mixture population Monte Carlo (M-PMC) and layered adaptive importance sampling (LAIS). TP-AIS iteratively builds a proposal distribution parameterized by a tree pyramid, where each tree leaf spans a subspace that represents its importance density. After each new sample operation, a set of tree leaves are subdivided for improving the approximation of the proposal distribution to the …
In this article, we propose a novel and general dimension-hopping MCMC methodology that can update all the parameters as well as the number of parameters simultaneously using simple deterministic transformations of some low-dimensional (often one-dimensional) random variable. This methodology, which has been inspired by the recent Transformation based MCMC (TMCMC) for updating all the parameters simultaneously in general fixed-dimensional set-ups using low-dimensional random variables, facilitates great speed in terms of computation time and provides high acceptance rates, thanks to the low-di…
To train an inference network jointly with a deep generative topic model, making it both scalable to big corpora and fast in out-of-sample prediction, we develop Weibull hybrid autoencoding inference (WHAI) for deep latent Dirichlet allocation, which infers posterior samples via a hybrid of stochastic-gradient MCMC and autoencoding variational Bayes. The generative network of WHAI has a hierarchy of gamma distributions, while the inference network of WHAI is a Weibull upward-downward variational autoencoder, which integrates a deterministic-upward deep neural network, and a stochastic-downward…
Markov chain Monte Carlo methods provide an essential tool in statistics for sampling from complex probability distributions. While the standard approach to MCMC involves constructing discrete-time reversible Markov chains whose transition kernel is obtained via the Metropolis- Hastings algorithm, there has been recent interest in alternative schemes based on piecewise deterministic Markov processes (PDMPs). One such approach is based on the Zig-Zag process, introduced in Bierkens and Roberts (2016), which proved to provide a highly scalable sampling scheme for sampling in the big data regime …
