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.

Uncertainty quantification (UQ) in machine learning is currently drawing increasing research interest, driven by the rapid deployment of deep neural networks across different fields, such as computer vision, natural language processing, and the need for reliable tools in risk-sensitive applications. Recently, various machine learning models have also been developed to tackle problems in the field of scientific computing with applications to computational science and engineering (CSE). Physics-informed neural networks and deep operator networks are two such models for solving partial differential equations and learning operator mappings, respectively. In this regard, a comprehensive study of UQ methods tailored specifically for scientific machine learning (SciML) models has been provided in [45]. Nevertheless, and despite their theoretical merit, implementations of these methods are not straightforward, especially in large-scale CSE applications, hindering their broad adoption in both research and industry settings. In this paper, we present an open-source Python library (https://github.com/Crunch-UQ4MI), termed NeuralUQ and accompanied by an educational tutorial, for employing UQ methods for SciML in a convenient and structured manner. The library, designed for both educational and research purposes, supports multiple modern UQ methods and SciML models. It is based on a succinct workflow and facilitates flexible employment and easy extensions by the users. We first present a tutorial of NeuralUQ and subsequently demonstrate its applicability and efficiency in four diverse examples, involving dynamical systems and high-dimensional parametric and time-dependent PDEs.

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.

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.

Applying reinforcement learning to autonomous driving entails particular challenges, primarily due to dynamically changing traffic flows. To address such challenges, it is necessary to quickly determine response strategies to the changing intentions of surrounding vehicles. This paper proposes a new policy optimization method for safe driving using graph-based interaction-aware constraints. In this framework, the motion prediction and control modules are trained simultaneously while sharing a latent representation that contains a social context. To reflect social interactions, we illustrate the movements of agents in graph form and filter the features with the graph convolution networks. This helps preserve the spatiotemporal locality of adjacent nodes. Furthermore, we create feedback loops to combine these two modules effectively. As a result, this approach encourages the learned controller to be safe from dynamic risks and renders the motion prediction robust to abnormal movements. In the experiment, we set up a navigation scenario comprising various situations with CARLA, an urban driving simulator. The experiments show state-of-the-art performance on navigation strategy and motion prediction compared to the baselines.

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.

Formation control problem is one of the most concerned topics within the realm of swarm intelligence, which is usually solved by conventional mathematical approaches. In this paper, however, we presents a metaheuristic approach that leverages a natural co-evolutionary strategy to solve the formation control problem for a swarm of missiles. The missile swarm is modeled by a second-order system with heterogeneous reference target, and exponential error function is made to be the objective function such that the swarm converge to optimal equilibrium states satisfying certain formation requirements. Focusing on the issue of local optimum and unstable evolution, we incorporate a novel model-based policy constraint and a population adaptation strategies that greatly alleviates the performance degradation. With application of the Molloy-Reed criterion in the field of network communication, we developed an adaptive topology method that assure the connectivity under node failure and its effectiveness are validated both theoretically and experimentally. Experimental results valid the effectiveness of the proposed formation control approach. More significantly, we showed that it is feasible to treat generic formation control problem as Markov Decision Process(MDP) and solve it through iterative learning.