Bayesian Methods in Tensor Analysis

Tensors, also known as multidimensional arrays, are useful data structures in machine learning and statistics. In recent years, Bayesian methods have emerged as a popular direction for analyzing tensor-valued data since they provide a convenient way to introduce sparsity into the model and conduct uncertainty quantification. In this article, we provide an overview of frequentist and Bayesian methods for solving tensor completion and regression problems, with a focus on Bayesian methods. We review common Bayesian tensor approaches including model formulation, prior assignment, posterior computation, and theoretical properties. We also discuss potential future directions in this field.Comment: 32 pages, 8 figures, 2 table

Machine-learning of atomic-scale properties based on physical principles

We briefly summarize the kernel regression approach, as used recently in materials modelling, to fitting functions, particularly potential energy surfaces, and highlight how the linear algebra framework can be used to both predict and train from linear functionals of the potential energy, such as the total energy and atomic forces. We then give a detailed account of the Smooth Overlap of Atomic Positions (SOAP) representation and kernel, showing how it arises from an abstract representation of smooth atomic densities, and how it is related to several popular density-based representations of atomic structure. We also discuss recent generalisations that allow fine control of correlations between different atomic species, prediction and fitting of tensorial properties, and also how to construct structural kernels---applicable to comparing entire molecules or periodic systems---that go beyond an additive combination of local environments

Bayesian Nonlinear Tensor Regression with Functional Fused Elastic Net Prior

Tensor regression methods have been widely used to predict a scalar response from covariates in the form of a multiway array. In many applications, the regions of tensor covariates used for prediction are often spatially connected with unknown shapes and discontinuous jumps on the boundaries. Moreover, the relationship between the response and the tensor covariates can be nonlinear. In this article, we develop a nonlinear Bayesian tensor additive regression model to accommodate such spatial structure. A functional fused elastic net prior is proposed over the additive component functions to comprehensively model the nonlinearity and spatial smoothness, detect the discontinuous jumps, and simultaneously identify the active regions. The great flexibility and interpretability of the proposed method against the alternatives are demonstrated by a simulation study and an analysis on facial feature data