AB testing aids business operators with their decision making, and is considered the gold standard method for learning from data to improve digital user experiences. However, there is usually a gap between the requirements of practitioners, and the constraints imposed by the statistical hypothesis testing methodologies commonly used for analysis of AB tests. These include the lack of statistical power in multivariate designs with many factors, correlations between these factors, the need of sequential testing for early stopping, and the inability to pool knowledge from past tests. Here, we propose a solution that applies hierarchical Bayesian estimation to address the above limitations. In comparison to current sequential AB testing methodology, we increase statistical power by exploiting correlations between factors, enabling sequential testing and progressive early stopping, without incurring excessive false positive risk. We also demonstrate how this methodology can be extended to enable the extraction of composite global learnings from past AB tests, to accelerate future tests. We underpin our work with a solid theoretical framework that articulates the value of hierarchical estimation. We demonstrate its utility using both numerical simulations and a large set of real-world AB tests. Together, these results highlight the practical value of our approach for statistical inference in the technology industry.

Neural network (NN) potentials promise highly accurate molecular dynamics (MD) simulations within the computational complexity of classical MD force fields. However, when applied outside their training domain, NN potential predictions can be inaccurate, increasing the need for Uncertainty Quantification (UQ). Bayesian modeling provides the mathematical framework for UQ, but classical Bayesian methods based on Markov chain Monte Carlo (MCMC) are computationally intractable for NN potentials. By training graph NN potentials for coarse-grained systems of liquid water and alanine dipeptide, we demonstrate here that scalable Bayesian UQ via stochastic gradient MCMC (SG-MCMC) yields reliable uncertainty estimates for MD observables. We show that cold posteriors can reduce the required training data size and that for reliable UQ, multiple Markov chains are needed. Additionally, we find that SG-MCMC and the Deep Ensemble method achieve comparable results, despite shorter training and less hyperparameter tuning of the latter. We show that both methods can capture aleatoric and epistemic uncertainty reliably, but not systematic uncertainty, which needs to be minimized by adequate modeling to obtain accurate credible intervals for MD observables. Our results represent a step towards accurate UQ that is of vital importance for trustworthy NN potential-based MD simulations required for decision-making in practice.

Inference of transfer operators from data is often formulated as a classical problem that hinges on the Ulam method. The conventional description, known as the Ulam-Galerkin method, involves projecting onto basis functions represented as characteristic functions supported over a fine grid of rectangles. From this perspective, the Ulam-Galerkin approach can be interpreted as density estimation using the histogram method. In this study, we recast the problem within the framework of statistical density estimation. This alternative perspective allows for an explicit and rigorous analysis of bias and variance, thereby facilitating a discussion on the mean square error. Through comprehensive examples utilizing the logistic map and a Markov map, we demonstrate the validity and effectiveness of this approach in estimating the eigenvectors of the Frobenius-Perron operator. We compare the performance of Histogram Density Estimation(HDE) and Kernel Density Estimation(KDE) methods and find that KDE generally outperforms HDE in terms of accuracy. However, it is important to note that KDE exhibits limitations around boundary points and jumps. Based on our research findings, we suggest the possibility of incorporating other density estimation methods into this field and propose future investigations into the application of KDE-based estimation for high-dimensional maps. These findings provide valuable insights for researchers and practitioners working on estimating the Frobenius-Perron operator and highlight the potential of density estimation techniques in this area of study. Keywords: Transfer Operators; Frobenius-Perron operator; probability density estimation; Ulam-Galerkin method; Kernel Density Estimation; Histogram Density Estimation.

We establish a connection between stochastic optimal control and generative models based on stochastic differential equations (SDEs), such as recently developed diffusion probabilistic models. In particular, we derive a Hamilton-Jacobi-Bellman equation that governs the evolution of the log-densities of the underlying SDE marginals. This perspective allows to transfer methods from optimal control theory to generative modeling. First, we show that the evidence lower bound is a direct consequence of the well-known verification theorem from control theory. Further, we can formulate diffusion-based generative modeling as a minimization of the Kullback-Leibler divergence between suitable measures in path space. Finally, we develop a novel diffusion-based method for sampling from unnormalized densities -- a problem frequently occurring in statistics and computational sciences. We demonstrate that our time-reversed diffusion sampler (DIS) can outperform other diffusion-based sampling approaches on multiple numerical examples.

The problem of estimating causal structure from data is a central problem of causal inference. One of the earliest attempts at reconstructing causal structures, under the assumption that the underlying graph is a tree (such structures are called causal polytrees), was due to Rebane and Pearl [28], who repurposed an old algorithm of Chow and Liu [8] to give a method for consistent estimation of causal polytrees (a term that was coined in [28]). The Rebane-Pearl approach has several drawbacks in the modern context. First, it is based on mutual information, just like the original Chow-Liu algorithm. Estimating mutual information from data is notoriously time-consuming (see [6] for some numbers), and moreover, requires special assumptions on the distribution of the data. Second, it is not clear if the algorithm works in modern problems where the number of variables is far greater than the sample size.

We improve reliable, long-horizon, goal-directed navigation in partially-mapped environments by using non-locally available information to predict the goodness of temporally-extended actions that enter unseen space. Making predictions about where to navigate in general requires non-local information: any observations the robot has seen so far may provide information about the goodness of a particular direction of travel. Building on recent work in learning-augmented model-based planning under uncertainty, we present an approach that can both rely on non-local information to make predictions (via a graph neural network) and is reliable by design: it will always reach its goal, even when learning does not provide accurate predictions. We conduct experiments in three simulated environments in which non-local information is needed to perform well. In our large scale university building environment, generated from real-world floorplans to the scale, we demonstrate a 9.3\% reduction in cost-to-go compared to a non-learned baseline and a 14.9\% reduction compared to a learning-informed planner that can only use local information to inform its predictions.

The theoretical properties of active inference agents are impressive, but how do we realize effective agents in working hardware and software on edge devices? This is an interesting problem because the computational load for policy exploration explodes exponentially, while the computational resources are very limited for edge devices. In this paper, we discuss the necessary features for a software toolbox that supports a competent non-expert engineer to develop working active inference agents. We introduce a toolbox-in-progress that aims to accelerate the democratization of active inference agents in a similar way as TensorFlow propelled applications of deep learning technology.

We study reinforcement learning (RL) for learning a Quantal Stackelberg Equilibrium (QSE) in an episodic Markov game with a leader-follower structure. In specific, at the outset of the game, the leader announces her policy to the follower and commits to it. The follower observes the leader's policy and, in turn, adopts a quantal response policy by solving an entropy-regularized policy optimization problem induced by leader's policy. The goal of the leader is to find her optimal policy, which yields the optimal expected total return, by interacting with the follower and learning from data. A key challenge of this problem is that the leader cannot observe the follower's reward, and needs to infer the follower's quantal response model from his actions against leader's policies. We propose sample-efficient algorithms for both the online and offline settings, in the context of function approximation. Our algorithms are based on (i) learning the quantal response model via maximum likelihood estimation and (ii) model-free or model-based RL for solving the leader's decision making problem, and we show that they achieve sublinear regret upper bounds. Moreover, we quantify the uncertainty of these estimators and leverage the uncertainty to implement optimistic and pessimistic algorithms for online and offline settings. Besides, when specialized to the linear and myopic setting, our algorithms are also computationally efficient. Our theoretical analysis features a novel performance-difference lemma which incorporates the error of quantal response model, which might be of independent interest.

One of the main tasks of actuaries and data scientists is to build good predictive models for certain phenomena such as the claim size or the number of claims in insurance. These models ideally exploit given feature information to enhance the accuracy of prediction. This user guide revisits and clarifies statistical techniques to assess the calibration or adequacy of a model on the one hand, and to compare and rank different models on the other hand. In doing so, it emphasises the importance of specifying the prediction target functional at hand a priori (e.g. the mean or a quantile) and of choosing the scoring function in model comparison in line with this target functional. Guidance for the practical choice of the scoring function is provided. Striving to bridge the gap between science and daily practice in application, it focuses mainly on the pedagogical presentation of existing results and of best practice. The results are accompanied and illustrated by two real data case studies on workers' compensation and customer churn.

Supervised classification algorithms are used to solve a growing number of real-life problems around the globe. Their performance is strictly connected with the quality of labels used in training. Unfortunately, acquiring good-quality annotations for many tasks is infeasible or too expensive to be done in practice. To tackle this challenge, active learning algorithms are commonly employed to select only the most relevant data for labeling. However, this is possible only when the quality and quantity of labels acquired from experts are sufficient. Unfortunately, in many applications, a trade-off between annotating individual samples by multiple annotators to increase label quality vs. annotating new samples to increase the total number of labeled instances is necessary. In this paper, we address the issue of faulty data annotations in the context of active learning. In particular, we propose two novel annotation unification algorithms that utilize unlabeled parts of the sample space. The proposed methods require little to no intersection between samples annotated by different experts. Our experiments on four public datasets indicate the robustness and superiority of the proposed methods in both, the estimation of the annotator's reliability, and the assignment of actual labels, against the state-of-the-art algorithms and the simple majority voting.