We provide the largest compiled publicly available dictionaries of first, middle, and last names for the purpose of imputing race and ethnicity using, for example, Bayesian Improved Surname Geocoding (BISG). The dictionaries are based on the voter files of six Southern states that collect self-reported racial data upon voter registration. Our data cover a much larger scope of names than any comparable dataset, containing roughly one million first names, 1.1 million middle names, and 1.4 million surnames. Individuals are categorized into five mutually exclusive racial and ethnic groups -- White, Black, Hispanic, Asian, and Other -- and racial/ethnic counts by name are provided for every name in each dictionary. Counts can then be normalized row-wise or column-wise to obtain conditional probabilities of race given name or name given race. These conditional probabilities can then be deployed for imputation in a data analytic task for which ground truth racial and ethnic data is not available.

The purpose of this review is to introduce the reader to graph kernels and the corresponding literature, with an emphasis on those with direct application to chemoinformatics. Graph kernels are functions that allow for the inference of properties of molecules and compounds, which can help with tasks such as finding suitable compounds in drug design. The use of kernel methods is but one particular way two quantify similarity between graphs. We restrict our discussion to this one method, although popular alternatives have emerged in recent years, most notably graph neural networks.

We develop the compositional theory of active inference by introducing activity, functorially relating statistical games to the dynamical systems which play them, using the new notion of approximate inference doctrine. In order to exhibit such functors, we first develop the necessary theory of dynamical systems, using a generalization of the language of polynomial functors to supply compositional interfaces of the required types: with the resulting polynomially indexed categories of coalgebras, we construct monoidal bicategories of differential and dynamical ``hierarchical inference systems'', in which approximate inference doctrines have semantics. We then describe ``externally parameterized'' statistical games, and use them to construct two approximate inference doctrines found in the computational neuroscience literature, which we call the `Laplace' and the `Hebb-Laplace' doctrines: the former produces dynamical systems which optimize the posteriors of Gaussian models; and the latter produces systems which additionally optimize the parameters (or `weights') which determine their predictions.

Rail breaks are one of the most common causes of derailments internationally. This is no different for the South African Iron Ore line. Many rail breaks occur as a heavy-haul train passes over a crack, large defect or defective weld. In such cases, it is usually too late for the train to slow down in time to prevent a de-railment. Knowing the risk of a rail break occurring associated with a train passing over a section of rail allows for better implementation of maintenance initiatives and mitigating measures. In this paper the Ore Line's specific challenges are discussed and the currently available data that can be used to create a rail break risk prediction model is reviewed. The development of a basic rail break risk prediction model for the Ore Line is then presented. Finally the insight gained from the model is demonstrated by means of discussing various scenarios of various rail break risk. In future work, we are planning on extending this basic model to allow input from live monitoring systems such as the ultrasonic broken rail detection system.

The eigendecomposition of a matrix is the central procedure in probabilistic models based on matrix factorization, for instance principal component analysis and topic models. Quantifying the uncertainty of such a decomposition based on a finite sample estimate is essential to reasoning under uncertainty when employing such models. This paper tackles the challenge of computing confidence bounds on the individual entries of eigenvectors of a covariance matrix of fixed dimension. Moreover, we derive a method to bound the entries of the inverse covariance matrix, the so-called precision matrix. The assumptions behind our method are minimal and require that the covariance matrix exists, and its empirical estimator converges to the true covariance. We make use of the theory of U-statistics to bound the $L_2$ perturbation of the empirical covariance matrix. From this result, we obtain bounds on the eigenvectors using Weyl's theorem and the eigenvalue-eigenvector identity and we derive confidence intervals on the entries of the precision matrix using matrix inversion perturbation bounds. As an application of these results, we demonstrate a new statistical test, which allows us to test for non-zero values of the precision matrix. We compare this test to the well-known Fisher-z test for partial correlations, and demonstrate the soundness and scalability of the proposed statistical test, as well as its application to real-world data from medical and physics domains.

We present an expository overview of technical and cultural challenges to the development and adoption of automation at various stages in the data science prediction lifecycle, restricting focus to supervised learning with structured datasets. In addition, we review popular open source Python tools implementing common solution patterns for the automation challenges and highlight gaps where we feel progress still demands to be made.

Fitting a theoretical model to experimental data in a Bayesian manner using Markov chain Monte Carlo typically requires one to evaluate the model thousands (or millions) of times. When the model is a slow-to-compute physics simulation, Bayesian model fitting becomes infeasible. To remedy this, a second statistical model that predicts the simulation output -- an "emulator" -- can be used in lieu of the full simulation during model fitting. A typical emulator of choice is the Gaussian process (GP), a flexible, non-linear model that provides both a predictive mean and variance at each input point. Gaussian process regression works well for small amounts of training data ($n < 10^3$), but becomes slow to train and use for prediction when the data set size becomes large. Various methods can be used to speed up the Gaussian process in the medium-to-large data set regime ($n > 10^5$), trading away predictive accuracy for drastically reduced runtime. This work examines the accuracy-runtime trade-off of several approximate Gaussian process models -- the sparse variational GP, stochastic variational GP, and deep kernel learned GP -- when emulating the predictions of density functional theory (DFT) models. Additionally, we use the emulators to calibrate, in a Bayesian manner, the DFT model parameters using observed data, resolving the computational barrier imposed by the data set size, and compare calibration results to previous work. The utility of these calibrated DFT models is to make predictions, based on observed data, about the properties of experimentally unobserved nuclides of interest e.g. super-heavy nuclei.

I describe a trick for training flow models using a prescribed rule as a surrogate for maximum likelihood. The utility of this trick is limited for non-conditional models, but an extension of the approach, applied to maximum likelihood of the joint probability distribution of data and conditioning information, can be used to train sophisticated \textit{conditional} flow models. Unlike previous approaches, this method is quite simple: it does not require explicit knowledge of the distribution of conditions, auxiliary networks or other specific architecture, or additional loss terms beyond maximum likelihood, and it preserves the correspondence between latent and data spaces. The resulting models have all the properties of non-conditional flow models, are robust to unexpected inputs, and can predict the distribution of solutions conditioned on a given input. They come with guarantees of prediction representativeness and are a natural and powerful way to solve highly uncertain problems. I demonstrate these properties on easily visualized toy problems, then use the method to successfully generate class-conditional images and to reconstruct highly degraded images via super-resolution.

Causal models of agents have been used to analyse the safety aspects of machine learning systems. But identifying agents is non-trivial -- often the causal model is just assumed by the modeler without much justification -- and modelling failures can lead to mistakes in the safety analysis. This paper proposes the first formal causal definition of agents -- roughly that agents are systems that would adapt their policy if their actions influenced the world in a different way. From this we derive the first causal discovery algorithm for discovering agents from empirical data, and give algorithms for translating between causal models and game-theoretic influence diagrams. We demonstrate our approach by resolving some previous confusions caused by incorrect causal modelling of agents.

The sixth assessment of the international panel on climate change (IPCC) states that "cumulative net CO2 emissions over the last decade (2010-2019) are about the same size as the 11 remaining carbon budget likely to limit warming to 1.5C (medium confidence)." Such reports directly feed the public discourse, but nuances such as the degree of belief and of confidence are often lost. In this paper, we propose a formal account for allowing such degrees of belief and the associated confidence to be used to label arguments in abstract argumentation settings. Differently from other proposals in probabilistic argumentation, we focus on the task of probabilistic inference over a chosen query building upon Sato's distribution semantics which has been already shown to encompass a variety of cases including the semantics of Bayesian networks. Borrowing from the vast literature on such semantics, we examine how such tasks can be dealt with in practice when considering uncertain probabilities, and discuss the connections with existing proposals for probabilistic argumentation.