Markov jump processes (MJPs) are used to model a wide range of phenomena from disease progression to RNA path folding. However, maximum likelihood estimation of parametric models leads to degenerate trajectories and inferential performance is poor in nonparametric models. We take a small-variance asymptotics (SVA) approach to overcome these limitations. We derive the small-variance asymptotics for parametric and nonparametric MJPs for both directly observed and hidden state models. In the parametric case we obtain a novel objective function which leads to non-degenerate trajectories. To derive the nonparametric version we introduce the gamma-gamma process, a novel extension to the gamma-exponential process. We propose algorithms for each of these formulations, which we call \emph{JUMP-means}. Our experiments demonstrate that JUMP-means is competitive with or outperforms widely used MJP inference approaches in terms of both speed and reconstruction accuracy.

There has been a lot of recent interest in designing neural network models to estimate a distribution from a set of examples. We introduce a simple modification for autoencoder neural networks that yields powerful generative models. Our method masks the autoencoder's parameters to respect autoregressive constraints: each input is reconstructed only from previous inputs in a given ordering. Constrained this way, the autoencoder outputs can be interpreted as a set of conditional probabilities, and their product, the full joint probability. We can also train a single network that can decompose the joint probability in multiple different orderings. Our simple framework can be applied to multiple architectures, including deep ones. Vectorized implementations, such as on GPUs, are simple and fast. Experiments demonstrate that this approach is competitive with state-of-the-art tractable distribution estimators. At test time, the method is significantly faster and scales better than other autoregressive estimators.

BayesPy is an open-source Python software package for performing variational Bayesian inference. It is based on the variational message passing framework and supports conjugate exponential family models. By removing the tedious task of implementing the variational Bayesian update equations, the user can construct models faster and in a less error-prone way. Simple syntax, flexible model construction and efficient inference make BayesPy suitable for both average and expert Bayesian users. It also supports some advanced methods such as stochastic and collapsed variational inference.

We introduce Bayesian optimization, a technique developed for optimizing time-consuming engineering simulations and for fitting machine learning models on large datasets. Bayesian optimization guides the choice of experiments during materials design and discovery to find good material designs in as few experiments as possible. We focus on the case when materials designs are parameterized by a low-dimensional vector. Bayesian optimization is built on a statistical technique called Gaussian process regression, which allows predicting the performance of a new design based on previously tested designs. After providing a detailed introduction to Gaussian process regression, we introduce two Bayesian optimization methods: expected improvement, for design problems with noise-free evaluations; and the knowledge-gradient method, which generalizes expected improvement and may be used in design problems with noisy evaluations. Both methods are derived using a value-of-information analysis, and enjoy one-step Bayes-optimality.

Bayesian hierarchical clustering (BHC) is an agglomerative clustering method, where a probabilistic model is defined and its marginal likelihoods are evaluated to decide which clusters to merge. While BHC provides a few advantages over traditional distance-based agglomerative clustering algorithms, successive evaluation of marginal likelihoods and careful hyperparameter tuning are cumbersome and limit the scalability. In this paper we relax BHC into a non-probabilistic formulation, exploring small-variance asymptotics in conjugate-exponential models. We develop a novel clustering algorithm, referred to as relaxed BHC (RBHC), from the asymptotic limit of the BHC model that exhibits the scalability of distance-based agglomerative clustering algorithms as well as the flexibility of Bayesian nonparametric models. We also investigate the reducibility of the dissimilarity measure emerged from the asymptotic limit of the BHC model, allowing us to use scalable algorithms such as the nearest neighbor chain algorithm. Numerical experiments on both synthetic and real-world datasets demonstrate the validity and high performance of our method.

Network metrics form a fundamental part of the network analysis toolbox. Used to quantitatively measure different aspects of the network, these metrics can give insights into the underlying network structure and function. In this work, we connect network metrics to modern probabilistic machine learning. We focus on the centrality metric, which is used a wide variety of applications from web search to gene-analysis. First, we formulate an eigenvector-based Bayesian centrality model for determining node importance. Compared to existing methods, our probabilistic model allows for the assimilation of multiple edge weight observations, the inclusion of priors and the extraction of uncertainties. To enable tractable inference, we develop a variational lower bound (VBC) that is demonstrated to be effective on a variety of networks (two synthetic and five real-world graphs). We then bridge this model to sparse Gaussian processes. The sparse variational Bayesian centrality Gaussian process (VBC-GP) learns a mapping between node attributes to latent centrality and hence, is capable of predicting centralities from node features and can potentially represent a large number of nodes using only a limited number of inducing inputs. Experiments show that the VBC-GP learns high-quality mappings and compares favorably to a two-step baseline, i.e., a full GP trained on the node attributes and pre-computed centralities. Finally, we present two case-studies using the VBC-GP: first, to ascertain relevant features in a taxi transport network and second, to distribute a limited number of vaccines to mitigate the severity of a viral outbreak.

It is well known in the literature that the problem of learning the structure of Bayesian networks is very hard to tackle: its computational complexity is super-exponential in the number of nodes in the worst case and polynomial in most real-world scenarios. Efficient implementations of score-based structure learning benefit from past and current research in optimisation theory, which can be adapted to the task by using the network score as the objective function to maximise. This is not true for approaches based on conditional independence tests, called constraint-based learning algorithms. The only optimisation in widespread use, backtracking, leverages the symmetries implied by the definitions of neighbourhood and Markov blanket. In this paper we illustrate how backtracking is implemented in recent versions of the bnlearn R package, and how it degrades the stability of Bayesian network structure learning for little gain in terms of speed. As an alternative, we describe a software architecture and framework that can be used to parallelise constraint-based structure learning algorithms (also implemented in bnlearn) and we demonstrate its performance using four reference networks and two real-world data sets from genetics and systems biology. We show that on modern multi-core or multiprocessor hardware parallel implementations are preferable over backtracking, which was developed when single-processor machines were the norm.

We study the computational complexity of Markov chain Monte Carlo (MCMC) methods for high-dimensional Bayesian linear regression under sparsity constraints. We first show that a Bayesian approach can achieve variable-selection consistency under relatively mild conditions on the design matrix. We then demonstrate that the statistical criterion of posterior concentration need not imply the computational desideratum of rapid mixing of the MCMC algorithm. By introducing a truncated sparsity prior for variable selection, we provide a set of conditions that guarantee both variable-selection consistency and rapid mixing of a particular Metropolis-Hastings algorithm. The mixing time is linear in the number of covariates up to a logarithmic factor. Our proof controls the spectral gap of the Markov chain by constructing a canonical path ensemble that is inspired by the steps taken by greedy algorithms for variable selection.

Stochastic variational inference allows for fast posterior inference in complex Bayesian models. However, the algorithm is prone to local optima which can make the quality of the posterior approximation sensitive to the choice of hyperparameters and initialization. We address this problem by replacing the natural gradient step of stochastic varitional inference with a trust-region update. We show that this leads to generally better results and reduced sensitivity to hyperparameters. We also describe a new strategy for variational inference on streaming data and show that here our trust-region method is crucial for getting good performance.

Metagenomics characterizes the taxonomic diversity of microbial communities by sequencing DNA directly from an environmental sample. One of the main challenges in metagenomics data analysis is the binning step, where each sequenced read is assigned to a taxonomic clade. Due to the large volume of metagenomics datasets, binning methods need fast and accurate algorithms that can operate with reasonable computing requirements. While standard alignment-based methods provide state-of-the-art performance, compositional approaches that assign a taxonomic class to a DNA read based on the k-mers it contains have the potential to provide faster solutions. In this work, we investigate the potential of modern, large-scale machine learning implementations for taxonomic affectation of next-generation sequencing reads based on their k-mers profile. We show that machine learning-based compositional approaches benefit from increasing the number of fragments sampled from reference genome to tune their parameters, up to a coverage of about 10, and from increasing the k-mer size to about 12. Tuning these models involves training a machine learning model on about 10 8 samples in 10 7 dimensions, which is out of reach of standard soft-wares but can be done efficiently with modern implementations for large-scale machine learning. The resulting models are competitive in terms of accuracy with well-established alignment tools for problems involving a small to moderate number of candidate species, and for reasonable amounts of sequencing errors. We show, however, that compositional approaches are still limited in their ability to deal with problems involving a greater number of species, and more sensitive to sequencing errors. We finally confirm that compositional approach achieve faster prediction times, with a gain of 3 to 15 times with respect to the BWA-MEM short read mapper, depending on the number of candidate species and the level of sequencing noise.