Probabilities or confidence values produced by artificial intelligence (AI) and machine learning (ML) models often do not reflect their true accuracy, with some models being under or over confident in their predictions. For example, if a model is 80% sure of an outcome, is it correct 80% of the time? Probability calibration metrics measure the discrepancy between confidence and accuracy, providing an independent assessment of model calibration performance that complements traditional accuracy metrics. Understanding calibration is important when the outputs of multiple systems are combined, for assurance in safety or business-critical contexts, and for building user trust in models. This paper provides a comprehensive review of probability calibration metrics for classifier and object detection models, organising them according to a number of different categorisations to highlight their relationships. We identify 82 major metrics, which can be grouped into four classifier families (point-based, bin-based, kernel or curve-based, and cumulative) and an object detection family. For each metric, we provide equations where available, facilitating implementation and comparison by future researchers.

The local least squares estimator for a regression curve cannot provide optimal results when non-Gaussian noise is present. Both theoretical and empirical evidence suggests that residuals often exhibit distributional properties different from those of a normal distribution, making it worthwhile to consider estimation based on other norms. It is suggested that $L_p$-norm estimators be used to minimize the residuals when these exhibit non-normal kurtosis. In this paper, we propose a local polynomial $L_p$-norm regression that replaces weighted least squares estimation with weighted $L_p$-norm estimation for fitting the polynomial locally. We also introduce a new method for estimating the parameter $p$ from the residuals, enhancing the adaptability of the approach. Through numerical and theoretical investigation, we demonstrate our method's superiority over local least squares in one-dimensional data and show promising outcomes for higher dimensions, specifically in 2D.

We study the problem of distributed multi-view representation learning. In this problem, $K$ agents observe each one distinct, possibly statistically correlated, view and independently extracts from it a suitable representation in a manner that a decoder that gets all $K$ representations estimates correctly the hidden label. In the absence of any explicit coordination between the agents, a central question is: what should each agent extract from its view that is necessary and sufficient for a correct estimation at the decoder? In this paper, we investigate this question from a generalization error perspective. First, we establish several generalization bounds in terms of the relative entropy between the distribution of the representations extracted from training and "test" datasets and a data-dependent symmetric prior, i.e., the Minimum Description Length (MDL) of the latent variables for all views and training and test datasets. Then, we use the obtained bounds to devise a regularizer; and investigate in depth the question of the selection of a suitable prior. In particular, we show and conduct experiments that illustrate that our data-dependent Gaussian mixture priors with judiciously chosen weights lead to good performance. For single-view settings (i.e., $K=1$), our experimental results are shown to outperform existing prior art Variational Information Bottleneck (VIB) and Category-Dependent VIB (CDVIB) approaches. Interestingly, we show that a weighted attention mechanism emerges naturally in this setting. Finally, for the multi-view setting, we show that the selection of the joint prior as a Gaussians product mixture induces a Gaussian mixture marginal prior for each marginal view and implicitly encourages the agents to extract and output redundant features, a finding which is somewhat counter-intuitive.

Learning theory has traditionally followed a model-centric approach, focusing on designing optimal algorithms for a fixed natural learning task (e.g., linear classification or regression). In this paper, we adopt a complementary data-centric perspective, whereby we fix a natural learning rule and focus on optimizing the training data. Specifically, we study the following question: given a learning rule $\mathcal{A}$ and a data selection budget $n$, how well can $\mathcal{A}$ perform when trained on at most $n$ data points selected from a population of $N$ points? We investigate when it is possible to select $n \ll N$ points and achieve performance comparable to training on the entire population. We address this question across a variety of empirical risk minimizers. Our results include optimal data-selection bounds for mean estimation, linear classification, and linear regression. Additionally, we establish two general results: a taxonomy of error rates in binary classification and in stochastic convex optimization. Finally, we propose several open questions and directions for future research.

Unsupervised anomaly detection (AD) is a fundamental problem in machine learning and statistics. A popular approach to unsupervised AD is clustering-based detection. However, this method lacks the ability to guarantee the reliability of the detected anomalies. In this paper, we propose SI-CLAD (Statistical Inference for CLustering-based Anomaly Detection), a novel statistical framework for testing the clustering-based AD results. The key strength of SI-CLAD lies in its ability to rigorously control the probability of falsely identifying anomalies, maintaining it below a pre-specified significance level $\alpha$ (e.g., $\alpha = 0.05$). By analyzing the selection mechanism inherent in clustering-based AD and leveraging the Selective Inference (SI) framework, we prove that false detection control is attainable. Moreover, we introduce a strategy to boost the true detection rate, enhancing the overall performance of SI-CLAD. Extensive experiments on synthetic and real-world datasets provide strong empirical support for our theoretical findings, showcasing the superior performance of the proposed method.

Reliable density estimation is fundamental for numerous applications in statistics and machine learning. In many practical scenarios, data are best modeled as mixtures of component densities that capture complex and multimodal patterns. However, conventional density estimators based on uniform histograms often fail to capture local variations, especially when the underlying distribution is highly nonuniform. Furthermore, the inherent discontinuity of histograms poses challenges for tasks requiring smooth derivatives, such as gradient-based optimization, clustering, and nonparametric discriminant analysis. In this work, we present a novel non-parametric approach for multivariate probability density function (PDF) estimation that utilizes minimum description length (MDL)-based binning with quantile cuts. Our approach builds upon tensor factorization techniques, leveraging the canonical polyadic decomposition (CPD) of a joint probability tensor. We demonstrate the effectiveness of our method on synthetic data and a challenging real dry bean classification dataset.

Traditional gradient-based sampling methods, like standard Hamiltonian Monte Carlo, require that the desired target distribution is continuous and differentiable. This limits the types of models one can define, although the presented models capture the reality in the observations better. In this project, Generalized Randomized Hamiltonian Monte Carlo (GRHMC) processes for sampling continuous densities with discontinuous gradient and piecewise smooth targets are proposed. The methods combine the advantages of Hamiltonian Monte Carlo methods with the nature of continuous time processes in the form of piecewise deterministic Markov processes to sample from such distributions. It is argued that the techniques lead to GRHMC processes that admit the desired target distribution as the invariant distribution in both scenarios. Simulation experiments verifying this fact and several relevant real-life models are presented, including a new parameterization of the spike and slab prior for regularized linear regression that returns sparse coefficient estimates and a regime switching volatility model.

The recent global spread of monkeypox, particularly in regions where it has not historically been prevalent, has raised significant public health concerns. Early and accurate diagnosis is critical for effective disease management and control. In response, this study proposes a novel deep learning-based framework for the automated detection of monkeypox from skin lesion images, leveraging the power of transfer learning, dimensionality reduction, and advanced machine learning techniques. We utilize the newly developed Monkeypox Skin Lesion Dataset (MSLD), which includes images of monkeypox, chickenpox, and measles, to train and evaluate our models. The proposed framework employs the Xception architecture for deep feature extraction, followed by Principal Component Analysis (PCA) for dimensionality reduction, and the Natural Gradient Boosting (NGBoost) algorithm for classification. To optimize the model's performance and generalization, we introduce the African Vultures Optimization Algorithm (AVOA) for hyperparameter tuning, ensuring efficient exploration of the parameter space. Our results demonstrate that the proposed AVOA-NGBoost model achieves state-of-the-art performance, with an accuracy of 97.53%, F1-score of 97.72% and an AUC of 97.47%. Additionally, we enhance model interpretability using Grad-CAM and LIME techniques, providing insights into the decision-making process and highlighting key features influencing classification. This framework offers a highly precise and efficient diagnostic tool, potentially aiding healthcare providers in early detection and diagnosis, particularly in resource-constrained environments.

Background and Objectives: Multidrug Resistance (MDR) is a critical global health issue, causing increased hospital stays, healthcare costs, and mortality. This study proposes an interpretable Machine Learning (ML) framework for MDR prediction, aiming for both accurate inference and enhanced explainability. Methods: Patients are modeled as Multivariate Time Series (MTS), capturing clinical progression and patient-to-patient interactions. Similarity among patients is quantified using MTS-based methods: descriptive statistics, Dynamic Time Warping, and Time Cluster Kernel. These similarity measures serve as inputs for MDR classification via Logistic Regression, Random Forest, and Support Vector Machines, with dimensionality reduction and kernel transformations improving model performance. For explainability, patient similarity networks are constructed from these metrics. Spectral clustering and t-SNE are applied to identify MDR-related subgroups and visualize high-risk clusters, enabling insight into clinically relevant patterns. Results: The framework was validated on ICU Electronic Health Records from the University Hospital of Fuenlabrada, achieving an AUC of 81%. It outperforms baseline ML and deep learning models by leveraging graph-based patient similarity. The approach identifies key risk factors -- prolonged antibiotic use, invasive procedures, co-infections, and extended ICU stays -- and reveals clinically meaningful clusters. Code and results are available at \https://github.com/oscarescuderoarnanz/DM4MTS. Conclusions: Patient similarity representations combined with graph-based analysis provide accurate MDR prediction and interpretable insights. This method supports early detection, risk factor identification, and patient stratification, highlighting the potential of explainable ML in critical care.

When a plasma disrupts in a tokamak, significant heat and electromagnetic loads are deposited onto the surrounding device components. These forces scale with plasma current and magnetic field strength, making disruptions one of the key challenges for future devices. Unfortunately, disruptions are not fully understood, with many different underlying causes that are difficult to anticipate. Data-driven models have shown success in predicting them, but they only provide limited interpretability. On the other hand, large-scale statistical analyses have been a great asset to understanding disruptive patterns. In this paper, we leverage data-driven methods to find an interpretable representation of the plasma state for disruption characterization. Specifically, we use a latent variable model to represent diagnostic measurements as a low-dimensional, latent representation. We build upon the Variational Autoencoder (VAE) framework, and extend it for (1) continuous projections of plasma trajectories; (2) a multimodal structure to separate operating regimes; and (3) separation with respect to disruptive regimes. Subsequently, we can identify continuous indicators for the disruption rate and the disruptivity based on statistical properties of measurement data. The proposed method is demonstrated using a dataset of approximately 1600 TCV discharges, selecting for flat-top disruptions or regular terminations. We evaluate the method with respect to (1) the identified disruption risk and its correlation with other plasma properties; (2) the ability to distinguish different types of disruptions; and (3) downstream analyses. For the latter, we conduct a demonstrative study on identifying parameters connected to disruptions using counterfactual-like analysis. Overall, the method can adequately identify distinct operating regimes characterized by varying proximity to disruptions in an interpretable manner.