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.

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.

We study the problem of globally optimizing the causal effect on a target variable of an unknown causal graph in which interventions can be performed. This problem arises in many areas of science including biology, operations research and healthcare. We propose Causal Entropy Optimization (CEO), a framework that generalizes Causal Bayesian Optimization (CBO) to account for all sources of uncertainty, including the one arising from the causal graph structure. CEO incorporates the causal structure uncertainty both in the surrogate models for the causal effects and in the mechanism used to select interventions via an information-theoretic acquisition function. The resulting algorithm automatically trades-off structure learning and causal effect optimization, while naturally accounting for observation noise. For various synthetic and real-world structural causal models, CEO achieves faster convergence to the global optimum compared with CBO while also learning the graph. Furthermore, our joint approach to structure learning and causal optimization improves upon sequential, structure-learning-first approaches.

Machine learning algorithms are based on correlation – they do not specify cause and effect relations. A Bayesian network is a probabilistic graphical model representing a set of variables and their conditional dependencies via a directed acyclic graph (DAG). Bayesian networks are used for causal inference because they can consider an event and predict the likelihood of several causes that could contribute to the event's occurrence. For example, you could model a disease and its symptoms in a Bayesian network such that you could predict the disease given a set of symptoms. Bayesian networks are directed acyclic graphs (DAGs) whose nodes represent Bayesian variables (as observable quantities, latent variables, unknown parameters or hypotheses).

We propose a new sparse Granger-causal learning framework for temporal event data. We focus on a specific class of point processes called the Hawkes process. We begin by pointing out that most of the existing sparse causal learning algorithms for the Hawkes process suffer from a singularity in maximum likelihood estimation. As a result, their sparse solutions can appear only as numerical artifacts. In this paper, we propose a mathematically well-defined sparse causal learning framework based on a cardinality-regularized Hawkes process, which remedies the pathological issues of existing approaches. We leverage the proposed algorithm for the task of instance-wise causal event analysis, where sparsity plays a critical role. We validate the proposed framework with two real use-cases, one from the power grid and the other from the cloud data center management domain.

We introduce a probabilistic model with implicit norm regularization for learning nonnegative matrix factorization (NMF) that is commonly used for predicting missing values and finding hidden patterns in the data, in which the matrix factors are latent variables associated with each data dimension. The nonnegativity constraint for the latent factors is handled by choosing priors with support on the nonnegative subspace, e.g., exponential density or distribution based on exponential function. Bayesian inference procedure based on Gibbs sampling is employed. We evaluate the model on several real-world datasets including Genomics of Drug Sensitivity in Cancer (GDSC $IC_{50}$) and Gene body methylation with different sizes and dimensions, and show that the proposed Bayesian NMF GL$_2^2$ and GL$_\infty$ models lead to robust predictions for different data values and avoid overfitting compared with competitive Bayesian NMF approaches.