Toward sampling from undirected probabilistic graphical models using a D-Wave quantum annealer

The next generation D-Wave quantum computer (QC) having more than 2000 qubits was demonstrated to be adequate for embedding graphs of restricted Boltzmann machines (RBMs) having the connectivity between RBM units (though still limited) already sufficient for successful training by classical algorithms. As a verification of the validity and quality of the employed embedding approach, the RBM was trained by classical contrastive divergence (CD), while the D-Wave was initially used only in the recognition step for reconstruction of incomplete test images (8 × 8 bars-and-stripes), and for their classification. The label classification errors by the D-Wave compared favorably to those obtained by classical Gibbs sampling, indicating that the QC was successfully finding the most energetically favorable combinations of the unknown visible RBM units/labels for the given fixed incomplete input image. The valid RBM embedding was further applied to investigate opportunities for using QCs in the RBM training, and specifically for replacing the classical Gibbs technique in generating a representative sample from the RBM model distribution. Statistical comparison of samples obtained by the Gibbs technique versus 10000 sample states generated from the D-Wave revealed significant differences in the observed outcomes. The D-Wave samples were found insufficiently representative of the model distribution, specifically by missing many local valley found by the Gibbs sampling. On the other hand, the D-Wave possessed an ability to find local valleys of the configuration space that were consistently missed by the classical sampling algorithms, which could potentially be very interesting for sampling applications.

Global illumination algorithms using Markov chain Monte Carlo (MCMC) sampling are well-known for their efficiency in scenes with complex light transport. Samples in such algorithms are generated as a history of Markov chain states so that they are distributed according to the contributions to the image. The whole process is done based only on the information of the path contributions and user-defined transition probabilities from one state to the others. In light transport simulation, however, there is more information that can be used to improve the efficiency of path sampling. A notable example is multiple importance sampling (MIS) in bidirectional path tracing, which utilizes the probability densities of constructing a given path with different estimators. While MIS is a powerful ordinary Monte Carlo method, how to incorporate such additional information into MCMC sampling has been an open problem. We introduce a novel MCMC sampling framework, primary space serial tempering , which fuses the ideas of MCMC sampling and MIS for the first time. The key idea is to explore not only the sample space using a Markov chain, but also different estimators to generate samples by utilizing the information already available for MIS. Based on this framework, we also develop a novel rendering algorithm, multiplexed Metropolis light transport , which automatically and adaptively constructs paths with appropriate techniques as predicted by MIS. The final algorithm is very easy to implement, yet in many cases shows comparable (or even better) performance than significantly more complex MCMC rendering algorithms.

This article is a review article on the optimal Markov chain Monte Carlo (MCMC) sampling. The focus is on homogeneous Markov chains. This article first reviews the problem of finding the optimal transition matrix, which is defined to minimize the asymptotic variance of MCMC estimators. The article later reviews the locally optimal sampler (LOS), an MCMC sampling that performs local updates based on the optimal transition matrix. We conducted a simulation study to compare the LOS with the Metropolis–Hastings and the Gibbs Sampler. The LOS was shown to provide an improved rate of convergence over these two most popular sampling schemes. The implementation of the LOS requires only minor modifications in existing Gibbs sampling code. WIREs Comput Stat 2013. doi: 10.1002/wics.1265This article is categorized under: Statistical and Graphical Methods of Data Analysis > Markov Chain Monte Carlo (MCMC)

RNA exosomes are large multi-subunit protein complexes involved in controlled and processive 3' to 5' RNA degradation. Exosomes form large molecular chambers and harbor multiple nuclease sites as well as RNA binding regions. This makes a quantitative kinetic analysis of RNA degradation with reliable parameter and error estimates challenging. For instance, recent quantitative biochemical assays revealed that degradation speed and efficiency depend on various factors, such as the type of RNA binding caps and the RNA length. We propose the combination of a differential equation model with Bayesian Markov Chain Monte Carlo (MCMC) sampling for a more robust and reliable analysis of such complex kinetic systems. Using the exosome as a paradigm, it is shown that conventional “best fit” approaches to parameter estimation are outperformed by the MCMC method. The parameter distribution returned by MCMC sampling allows for a reliable and meaningful comparison of the data from different time series. In the case of the exosome, we find that the cap structures of the exosome have a direct effect on the recruitment and degradation of RNA, and that these effects are RNA length-dependent. The described approach can be widely applied to any processive reaction with a similar kinetics like the XRN1-dependent RNA degradation, RNA/DNA synthesis by polymerases, and protein synthesis by the ribosome.

Global fits of physics models require efficient methods for exploring high-dimensional and/or multimodal posterior functions. We introduce a novel method for accelerating Markov Chain Monte Carlo (MCMC) sampling by pairing a Metropolis-Hastings algorithm with a diffusion model that can draw global samples with the aim of approximating the posterior. We briefly review diffusion models in the context of image synthesis before providing a streamlined diffusion model tailored towards low-dimensional data arrays. We then present our adapted Metropolis-Hastings algorithm which combines local proposals with global proposals taken from a diffusion model that is regularly trained on the samples produced during the MCMC run. Our approach leads to a significant reduction in the number of likelihood evaluations required to obtain an accurate representation of the Bayesian posterior across several analytic functions, as well as for a physical example based on a global analysis of parton distribution functions. Our method is extensible to other MCMC techniques, and we briefly compare our method to similar approaches based on normalizing flows. A code implementation can be found at https://github.com/NickHunt-Smith/MCMC-diffusion.

We present a new galaxy survey simulation package, which combines the power of Markov Chain Monte Carlo (MCMC) sampling with a robust and adaptable model of galaxy evolution. The aim of this code is to aid in the characterization and study of new and existing galaxy surveys. In this paper we briefly describe the MCMC implementation and the survey simulation methodology and associated tools. A test case of this full suite was to constrain the evolution of the IR Luminosity Function (LF) based on the HerMES (Herschel SPIRE) survey of the Spitzer First Look Survey field. The initial results are consistent with previous studies, but our more general approach should be of wider benefit to the community.

Sampling technique is one of the asymptotically unbiased estimation approaches for inference in Bayesian probabilistic models. Markov chain Monte Carlo (MCMC) is a kind of sampling methods, which is widely used in the inference of complex probabilistic models. However, current MCMC methods can incur high autocorrelation of samples, which means that the samples generated by MCMC samplers are far from independent. In this paper, we propose the neural networks Langevin Monte Carlo (NNLMC) which makes full use of the flexibility of neural networks and the high efficiency of the Langevin dynamics sampling to construct a new MCMC sampling method. We propose the new update function to generate samples and employ appropriate loss functions to improve the performance of NNLMC during the process of sampling. We evaluate our method on a large diversity of challenging distributions and real datasets. Our results show that NNLMC is able to sample from the target distribution with low autocorrelation and rapid convergence, and outperforms the state-of-the-art MCMC samplers.

In the context of Bayesian inversion for scientific and engineering modeling, Markov chain Monte Carlo (MCMC) sampling strategies have become the benchmark due to their flexibility and robustness in dealing with arbitrary posterior probability density functions (PDFs). However, these algorithms have been shown to be inefficient when sampling from high-dimensional posterior distributions or exhibit multimodality and/or strong parameter correlations. In such contexts, transitional MCMC (TMCMC) provides a more efficient alternative. Despite the recent applicability for Bayesian updating and model selection across a variety of disciplines, TMCMC may require a prohibitive number of tempering stages when the prior pdf is significantly different from the target posterior. Furthermore, the need to start with an initial set of samples from the prior distribution may present a challenge when dealing with implicit priors, e.g., based on feasible regions. Finally, TMCMC cannot be used for inverse problems with improper prior PDFs that represent a lack of prior knowledge on all or a subset of parameters. A generalization of TMCMC is proposed that alleviates such challenges and limitations toward providing a more robust and efficient tempering sampling strategy. We present convergence analysis, proving that the distance between the intermediate distributions and the target posterior distribution monotonically decreases as the algorithm proceeds. We also demonstrate the advantages of the proposed generalization through a series of test problems and an engineering application in the oil and gas industry.

Unsupervised learning is a branch of machine learning that tries to find hidden structures within unlabeled data and derive insights from it. Clustering, data dimensionality-reduction techniques, noise reduction, segmentation, anomaly detection, fraud detection, and other rich methods rely on unsupervised learning to drive analytics. Today, with so much data around us, it is impossible to label all data for supervised learning. This makes unsupervised learning all the more important. Restricted Boltzmann machines and auto-encoders are unsupervised methods that are based on artificial neural networks. They have a wide range of uses in data compression and dimensionality reduction, noise reduction from data, anomaly detection, generative modeling, collaborative filtering, and initialization of deep neural networks, among other things. We will go through these topics in detail and then touch upon a couple of unsupervised pre-processing techniques for images, namely PCA (principal component analysis) whitening and ZCA (Mahalanobis) whitening. Also, since restricted Boltzmann machines use sampling techniques during training, I have briefly touched upon Bayesian inference and Markov Chain Monte Carlo sampling for reader's benefit.

This chapter provides a brief introduction to the use of Bayesian graphical models in R. In these models, parameters are treated as random quantities on an equal footing with the random variables. This allows complex stochastic systems to modeled, often using Markov chain Monte Carlo (MCMC) sampling methods. We first consider a series of examples, ranging from simple repeated sampling, linear regression models, random coefficient regression models, to the chest clinic example of Chap. 3. We formulate these as Bayesian graphical models, and represent them graphically in a compact form using plates. We then describe a special case, in which the unknown parameters are all discrete, and explain how probability propagation methods described in Chap. 3 may be used to compute the posterior distributions. We then turn to the general case, when MCMC sampling is required, and explain the computations involved in Metropolis-Hastings sampling and Gibbs sampling. Finally we illustrate a Bayesian linear regression analysis using the R2WinBUGS package.

Combining autoencoder neural network and Bayesian inversion to estimate heterogeneous permeability distributions in enhanced geothermal reservoir: Model development and verification

International audience

Entity resolution is the process of merging and removing duplicate records from multiple data sources, often in the absence of unique identifiers. Bayesian models for entity resolution allow one to include a priori information, quantify uncertainty in important applications, and directly estimate a partition of the records. Markov chain Monte Carlo (MCMC) sampling is the primary computational method for approximate posterior inference in this setting, but due to the high dimensionality of the space of partitions, there are no agreed upon standards for diagnosing nonconvergence of MCMC sampling. In this article, we review Bayesian entity resolution, with a focus on the specific challenges that it poses for the convergence of a Markov chain. We review prior methods for convergence diagnostics, discussing their weaknesses. We provide recommendations for using MCMC sampling for Bayesian entity resolution, focusing on the use of modern diagnostics that are commonplace in applied Bayesian statistics. Using simulated data, we find that a commonly used Gibbs sampler performs poorly compared with two alternatives.

This paper presents a new methodology for reliability-based inspection planning focusing on robust and accurate computational strategies for fatigue-reliability updating using inspection results. The core of the proposed strategy is a conditioned sampling-based method, implemented by a Fast Probability Analyzer (FPA) software where efficiency is achieved by using the importance sampling principal. For a single component or limit state, FPA first generates Markov-Chain Monte Carlo (MCMC) samples in the failure domain, then applies an adaptive stratified importance sampling (ASIS) method to compute probability of failure (PoF) with error control. Once the MCMC samples have been created, solving a reliability updating problem is fairly straightforward and computationally robust relative to the conventional system reliability methods that rely on linearization of the limit states. The new approach is demonstrated using examples including stiffened panels of a ship-shaped vessel where reliability is updated using inspection results from 100 panel connections.

The Bayesian framework is commonly used to quantify uncertainty in seismic inversion. To perform Bayesian inference, Markov chain Monte Carlo (MCMC) algorithms are regarded as the gold standard technique for sampling from the posterior probability distribution. Consistent MCMC methods have trouble for complex, high-dimensional models, and most methods scale poorly to large datasets, such as those arising in seismic inversion. As an alternative, approximate MCMC methods based on unadjusted Langevin dynamics offer scalability and more rapid sampling at the cost of biased inference. However, when assessing the quality of approximate MCMC samples for characterizing the posterior distribution, most diagnostics fail to account for these biases. In this work, we introduce the kernel Stein discrepancy (KSD) as a diagnostic tool to determine the convergence of MCMC samples for Bayesian seismic inversion. We demonstrate the use of the KSD for measuring sample quality and selecting the optimal Langevin MCMC algorithm for two Gaussian Bayesian inference problems.