Experimental data is costly to obtain, which makes it difficult to calibrate complex models. For many models an experimental design that produces the best calibration given a limited experimental budget is not obvious. This paper introduces a deep reinforcement learning (RL) algorithm for design of experiments that maximizes the information gain measured by Kullback-Leibler (KL) divergence obtained via the Kalman filter (KF). This combination enables experimental design for rapid online experiments where traditional methods are too costly. We formulate possible configurations of experiments as a decision tree and a Markov decision process (MDP), where a finite choice of actions is available at each incremental step. Once an action is taken, a variety of measurements are used to update the state of the experiment. This new data leads to a Bayesian update of the parameters by the KF, which is used to enhance the state representation. In contrast to the Nash-Sutcliffe efficiency (NSE) index, which requires additional sampling to test hypotheses for forward predictions, the KF can lower the cost of experiments by directly estimating the values of new data acquired through additional actions. In this work our applications focus on mechanical testing of materials. Numerical experiments with complex, history-dependent models are used to verify the implementation and benchmark the performance of the RL-designed experiments.

Ensemble weather forecasts based on multiple runs of numerical weather prediction models typically show systematic errors and require post-processing to obtain reliable forecasts. Accurately modeling multivariate dependencies is crucial in many practical applications, and various approaches to multivariate post-processing have been proposed where ensemble predictions are first post-processed separately in each margin and multivariate dependencies are then restored via copulas. These two-step methods share common key limitations, in particular the difficulty to include additional predictors in modeling the dependencies. We propose a novel multivariate post-processing method based on generative machine learning to address these challenges. In this new class of nonparametric data-driven distributional regression models, samples from the multivariate forecast distribution are directly obtained as output of a generative neural network. The generative model is trained by optimizing a proper scoring rule which measures the discrepancy between the generated and observed data, conditional on exogenous input variables. Our method does not require parametric assumptions on univariate distributions or multivariate dependencies and allows for incorporating arbitrary predictors. In two case studies on multivariate temperature and wind speed forecasting at weather stations over Germany, our generative model shows significant improvements over state-of-the-art methods and particularly improves the representation of spatial dependencies.

Social scientists often classify text documents to use the resulting labels as an outcome or a predictor in empirical research. Automated text classification has become a standard tool, since it requires less human coding. However, scholars still need many human-labeled documents to train automated classifiers. To reduce labeling costs, we propose a new algorithm for text classification that combines a probabilistic model with active learning. The probabilistic model uses both labeled and unlabeled data, and active learning concentrates labeling efforts on difficult documents to classify. Our validation study shows that the classification performance of our algorithm is comparable to state-of-the-art methods at a fraction of the computational cost. Moreover, we replicate two recently published articles and reach the same substantive conclusions with only a small proportion of the original labeled data used in those studies. We provide activeText, an open-source software to implement our method.

Training on web-scale data can take months. But most computation and time is wasted on redundant and noisy points that are already learnt or not learnable. To accelerate training, we introduce Reducible Holdout Loss Selection (RHO-LOSS), a simple but principled technique which selects approximately those points for training that most reduce the model's generalization loss. As a result, RHO-LOSS mitigates the weaknesses of existing data selection methods: techniques from the optimization literature typically select 'hard' (e.g. high loss) points, but such points are often noisy (not learnable) or less task-relevant. Conversely, curriculum learning prioritizes 'easy' points, but such points need not be trained on once learned. In contrast, RHO-LOSS selects points that are learnable, worth learning, and not yet learnt. RHO-LOSS trains in far fewer steps than prior art, improves accuracy, and speeds up training on a wide range of datasets, hyperparameters, and architectures (MLPs, CNNs, and BERT). On the large web-scraped image dataset Clothing-1M, RHO-LOSS trains in 18x fewer steps and reaches 2% higher final accuracy than uniform data shuffling.

The problem of sampling constrained continuous distributions has frequently appeared in many machine/statistical learning models. Many Monte Carlo Markov Chain (MCMC) sampling methods have been adapted to handle different types of constraints on the random variables. Among these methods, Hamilton Monte Carlo (HMC) and the related approaches have shown significant advantages in terms of computational efficiency compared to other counterparts. In this article, we first review HMC and some extended sampling methods, and then we concretely explain three constrained HMC-based sampling methods, reflection, reformulation, and spherical HMC. For illustration, we apply these methods to solve three well-known constrained sampling problems, truncated multivariate normal distributions, Bayesian regularized regression, and nonparametric density estimation. In this review, we also connect constrained sampling with another similar problem in the statistical design of experiments of constrained design space. Keywords: constrained sampling; Hamilton Monte Carlo; Riemannian Monte Carlo; regularized regression; truncated multivariate Gaussian.

The concept of small modular reactor has changed the outlook for tackling future energy crises. This new reactor technology is very promising considering its lower investment requirements, modularity, design simplicity, and enhanced safety features. The application of artificial intelligence-driven multi-scale modeling (neutronics, thermal hydraulics, fuel performance, etc.) incorporating Digital Twin and associated uncertainties in the research of small modular reactors is a recent concept. In this work, a comprehensive study is conducted on the multiscale modeling of accident-tolerant fuels. The application of these fuels in the light water-based small modular reactors is explored. This chapter also focuses on the application of machine learning and artificial intelligence in the design optimization, control, and monitoring of small modular reactors. Finally, a brief assessment of the research gap on the application of artificial intelligence to the development of high burnup composite accident-tolerant fuels is provided. Necessary actions to fulfill these gaps are also discussed.

We introduce a simulation-based, amortised Bayesian inference scheme to infer the parameters of random walks. Our approach learns the posterior distribution of the walks' parameters with a likelihood-free method. In the first step a graph neural network is trained on simulated data to learn optimized low-dimensional summary statistics of the random walk. In the second step an invertible neural network generates the posterior distribution of the parameters from the learnt summary statistics using variational inference. We apply our method to infer the parameters of the fractional Brownian motion model from single trajectories. The computational complexity of the amortized inference procedure scales linearly with trajectory length, and its precision scales similarly to the Cram{\'e}r-Rao bound over a wide range of lengths. The approach is robust to positional noise, and generalizes well to trajectories longer than those seen during training. Finally, we adapt this scheme to show that a finite decorrelation time in the environment can furthermore be inferred from individual trajectories.

Forecast combinations have flourished remarkably in the forecasting community and, in recent years, have become part of the mainstream of forecasting research and activities. Combining multiple forecasts produced from single (target) series is now widely used to improve accuracy through the integration of information gleaned from different sources, thereby mitigating the risk of identifying a single "best" forecast. Combination schemes have evolved from simple combination methods without estimation, to sophisticated methods involving time-varying weights, nonlinear combinations, correlations among components, and cross-learning. They include combining point forecasts and combining probabilistic forecasts. This paper provides an up-to-date review of the extensive literature on forecast combinations, together with reference to available open-source software implementations. We discuss the potential and limitations of various methods and highlight how these ideas have developed over time. Some important issues concerning the utility of forecast combinations are also surveyed. Finally, we conclude with current research gaps and potential insights for future research.

We study the community detection problem on a Gaussian mixture model, in which (1) vertices are divided into $k\geq 2$ distinct communities that are not necessarily equally-sized; (2) the Gaussian perturbations for different entries in the observation matrix are not necessarily independent or identically distributed. We prove necessary and sufficient conditions for the exact recovery of the maximum likelihood estimation (MLE), and discuss the cases when these necessary and sufficient conditions give sharp threshold. Applications include the community detection on a graph where the Gaussian perturbations of observations on each edge is the sum of i.i.d.~Gaussian random variables on its end vertices, in which we explicitly obtain the threshold for the exact recovery of the MLE.

Robustness studies of black-box models is recognized as a necessary task for numerical models based on structural equations and predictive models learned from data. These studies must assess the model's robustness to possible misspecification of regarding its inputs (e.g., covariate shift). The study of black-box models, through the prism of uncertainty quantification (UQ), is often based on sensitivity analysis involving a probabilistic structure imposed on the inputs, while ML models are solely constructed from observed data. Our work aim at unifying the UQ and ML interpretability approaches, by providing relevant and easy-to-use tools for both paradigms. To provide a generic and understandable framework for robustness studies, we define perturbations of input information relying on quantile constraints and projections with respect to the Wasserstein distance between probability measures, while preserving their dependence structure. We show that this perturbation problem can be analytically solved. Ensuring regularity constraints by means of isotonic polynomial approximations leads to smoother perturbations, which can be more suitable in practice. Numerical experiments on real case studies, from the UQ and ML fields, highlight the computational feasibility of such studies and provide local and global insights on the robustness of black-box models to input perturbations.