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We construct Bayesian and frequentist finite-sample goodness-of-fit tests for three different variants of the stochastic blockmodel for network data. Since all of the stochastic blockmodel variants are log-linear in form when block assignments are known, the tests for the latent block model versions combine a block membership estimator with the algebraic statistics machinery for testing goodness-of-fit in log-linear models. We describe Markov bases and marginal polytopes of the variants of the stochastic blockmodel and discuss how both facilitate the development of goodness-of-fit tests and understanding of model behaviour. The general testing methodology developed here extends to any finite mixture of log-linear models on discrete data, and as such is the first application of the algebraic statistics machinery for latent-variable models.

 

Bayesian optimization (BO) is an indispensable tool to optimize objective functions that either do not have known functional forms or are expensive to evaluate. Currently, optimal experimental design is always conducted within the workflow of BO leading to more efficient exploration of the design space compared to traditional strategies. This can have a significant impact on modern scientific discovery, in particular autonomous materials discovery, which can be viewed as an optimization problem aimed at looking for the maximum (or minimum) point for the desired materials properties. The performance of BO-based experimental design depends not only on the adopted acquisition function but also on the surrogate models that help to approximate underlying objective functions. In this paper, we propose a fully autonomous experimental design framework that uses more adaptive and flexible Bayesian surrogate models in a BO procedure, namely Bayesian multivariate adaptive regression splines and Bayesian additive regression trees. They can overcome the weaknesses of widely used Gaussian process-based methods when faced with relatively high-dimensional design space or non-smooth patterns of objective functions. Both simulation studies and real-world materials science case studies demonstrate their enhanced search efficiency and robustness.

 

Transformation-based methods have been an attractive approach in non-parametric inference for problems such as unconditional and conditional density estimation due to their unique hierarchical structure that models the data as flexible transformation of a set of common latent variables. More recently, transformation-based models have been used in variational inference (VI) to construct flexible implicit families of variational distributions. However, their use in both nonparametric inference and variational inference lacks theoretical justification. We provide theoretical justification for the use of non-linear latent variable models (NL-LVMs) in non-parametric inference by showing that the support of the transformation induced prior in the space of densities is sufficiently large in the L1 sense. We also show that, when a Gaussian process (GP) prior is placed on the transformation function, the posterior concentrates at the optimal rate up to a logarithmic factor. Adopting the flexibility demonstrated in the non-parametric setting, we use the NL-LVM to construct an implicit family of variational distributions, deemed GP-IVI. We delineate sufficient conditions under which GP-IVI achieves optimal risk bounds and approximates the true posterior in the sense of the Kullback–Leibler divergence. To the best of our knowledge, this is the first work on providing theoretical guarantees for implicit variational inference. 

Variational algorithms have gained prominence over the past two decades as a scalable computational environment for Bayesian inference. In this article, we explore tools from the dynamical systems literature to study the convergence of coordinate ascent algorithms for mean field variational inference. Focusing on the Ising model defined on two nodes, we fully characterize the dynamics of the sequential coordinate ascent algorithm and its parallel version. We observe that in the regime where the objective function is convex, both the algorithms are stable and exhibit convergence to the unique fixed point. Our analyses reveal interesting discordances between these two versions of the algorithm in the region when the objective function is non-convex. In fact, the parallel version exhibits a periodic oscillatory behavior which is absent in the sequential version. Drawing intuition from the Markov chain Monte Carlo literature, we empirically show that a parameter expansion of the Ising model, popularly called the Edward–Sokal coupling, leads to an enlargement of the regime of convergence to the global optima.