Trees and the associated shortest-path tree metrics provide a powerful framework for representing hierarchical and combinatorial structures in data. Given an arbitrary metric space, its deviation from a tree metric can be quantified by Gromov's $δ$-hyperbolicity. Nonetheless, designing algorithms that bridge an arbitrary metric to its closest tree metric is still a vivid subject of interest, as most common approaches are either heuristical and lack guarantees, or perform moderately well. In this work, we introduce a novel differentiable optimization framework, coined DeltaZero, that solves this problem. Our method leverages a smooth surrogate for Gromov's $δ$-hyperbolicity which enables a gradient-based optimization, with a tractable complexity. The corresponding optimization procedure is derived from a problem with better worst case guarantees than existing bounds, and is justified statistically. Experiments on synthetic and real-world datasets demonstrate that our method consistently achieves state-of-the-art distortion.

Accurate diabetes risk prediction relies on identifying key features from complex health datasets, but conventional methods like mutual information (MI) filters and genetic algorithms (GAs) often overlook extreme dependencies critical for high-risk subpopulations. In this study we introduce a feature-selection framework using the upper-tail dependence coefficient (λU) of the novel A2 copula, which quantifies how often extreme higher values of a predictor co-occur with diabetes diagnoses (target variable). Applied to the CDC Diabetes Health Indicators dataset (n=253,680), our method prioritizes five predictors (self-reported general health, high blood pressure, body mass index, mobility limitations, and high cholesterol levels) based on upper tail dependencies. These features match or outperform MI and GA selected subsets across four classifiers (Random Forest, XGBoost, Logistic Regression, Gradient Boosting), achieving accuracy up to 86.5% (XGBoost) and AUC up to 0.806 (Gradient Boosting), rivaling the full 21-feature model. Permutation importance confirms clinical relevance, with BMI and general health driving accuracy. To our knowledge, this is the first work to apply a copula's upper-tail dependence for supervised feature selection, bridging extreme-value theory and machine learning to deliver a practical toolkit for diabetes prevention.

Motivation: Model selection is a ubiquitous challenge in statistics. For penalized models, model selection typically entails tuning hyperparameters to maximize a measure of fit or minimize out-of-sample prediction error. However, these criteria fail to reflect other desirable characteristics, such as model sparsity, interpretability, or smoothness. Results: We present the R package pared to enable the use of multi-objective optimization for model selection. Our approach entails the use of Gaussian process-based optimization to efficiently identify solutions that represent desirable trade-offs. Our implementation includes popular models with multiple objectives including the elastic net, fused lasso, fused graphical lasso, and group graphical lasso. Our R package generates interactive graphics that allow the user to identify hyperparameter values that result in fitted models which lie on the Pareto frontier.

The learning rate is an important tuning parameter for stochastic gradient descent (SGD) and can greatly influence its performance. However, appropriate selection of a learning rate schedule across all iterations typically requires a non-trivial amount of user tuning effort. To address this, we introduce AutoSGD: an SGD method that automatically determines whether to increase or decrease the learning rate at a given iteration and then takes appropriate action. We introduce theory supporting the convergence of AutoSGD, along with its deterministic counterpart for standard gradient descent. Empirical results suggest strong performance of the method on a variety of traditional optimization problems and machine learning tasks.

Data Augmentation (DA) has become an essential tool to improve robustness and generalization of modern machine learning. However, when deciding on DA strategies it is critical to choose parameters carefully, and this can be a daunting task which is traditionally left to trial-and-error or expensive optimization based on validation performance. In this paper, we counter these limitations by proposing a novel framework for optimizing DA. In particular, we take a probabilistic view of DA, which leads to the interpretation of augmentation parameters as model (hyper)-parameters, and the optimization of the marginal likelihood with respect to these parameters as a Bayesian model selection problem. Due to its intractability, we derive a tractable Evidence Lower BOund (ELBO), which allows us to optimize augmentation parameters jointly with model parameters. We provide extensive theoretical results on variational approximation quality, generalization guarantees, invariance properties, and connections to empirical Bayes. Through experiments on computer vision tasks, we show that our approach improves calibration and yields robust performance over fixed or no augmentation. Our work provides a rigorous foundation for optimizing DA through Bayesian principles with significant potential for robust machine learning.

Out-of-distribution (OOD) generalization remains a fundamental challenge in machine learning. Models trained on one data distribution often experience substantial performance degradation when evaluated on shifted or unseen domains. To address this challenge, the present paper studies the design of training data distributions that maximize average-case OOD performance. First, a theoretical analysis establishes a family of generalization bounds that quantify how the choice of training distribution influences OOD error across a predefined family of target distributions. These insights motivate the introduction of two complementary algorithmic strategies: (i) directly formulating OOD risk minimization as a bilevel optimization problem over the space of probability measures and (ii) minimizing a theoretical upper bound on OOD error. Last, the paper evaluates the two approaches across a range of function approximation and operator learning examples. The proposed methods significantly improve OOD accuracy over standard empirical risk minimization with a fixed distribution. These results highlight the potential of distribution-aware training as a principled and practical framework for robust OOD generalization.

This paper studies off-policy evaluation (OPE) in reinforcement learning with a focus on behavior policy estimation for importance sampling. Prior work has shown empirically that estimating a history-dependent behavior policy can lead to lower mean squared error (MSE) even when the true behavior policy is Markovian. However, the question of why the use of history should lower MSE remains open. In this paper, we theoretically demystify this paradox by deriving a bias-variance decomposition of the MSE of ordinary importance sampling (IS) estimators, demonstrating that history-dependent behavior policy estimation decreases their asymptotic variances while increasing their finite-sample biases. Additionally, as the estimated behavior policy conditions on a longer history, we show a consistent decrease in variance. We extend these findings to a range of other OPE estimators, including the sequential IS estimator, the doubly robust estimator and the marginalized IS estimator, with the behavior policy estimated either parametrically or non-parametrically.

Deploying machine learning models in safety-critical domains poses a key challenge: ensuring reliable model performance on downstream user data without access to ground truth labels for direct validation. We propose the suitability filter, a novel framework designed to detect performance deterioration by utilizing suitability signals -- model output features that are sensitive to covariate shifts and indicative of potential prediction errors. The suitability filter evaluates whether classifier accuracy on unlabeled user data shows significant degradation compared to the accuracy measured on the labeled test dataset. Specifically, it ensures that this degradation does not exceed a pre-specified margin, which represents the maximum acceptable drop in accuracy. To achieve reliable performance evaluation, we aggregate suitability signals for both test and user data and compare these empirical distributions using statistical hypothesis testing, thus providing insights into decision uncertainty. Our modular method adapts to various models and domains. Empirical evaluations across different classification tasks demonstrate that the suitability filter reliably detects performance deviations due to covariate shift. This enables proactive mitigation of potential failures in high-stakes applications.

Predictions in the form of sets of probability distributions, so-called credal sets, provide a suitable means to represent a learner's epistemic uncertainty. In this paper, we propose a theoretically grounded approach to credal prediction based on the statistical notion of relative likelihood: The target of prediction is the set of all (conditional) probability distributions produced by the collection of plausible models, namely those models whose relative likelihood exceeds a specified threshold. This threshold has an intuitive interpretation and allows for controlling the trade-off between correctness and precision of credal predictions. We tackle the problem of approximating credal sets defined in this way by means of suitably modified ensemble learning techniques. To validate our approach, we illustrate its effectiveness by experiments on benchmark datasets demonstrating superior uncertainty representation without compromising predictive performance. We also compare our method against several state-of-the-art baselines in credal prediction.

We prove that, given a mean-field location-scale variational family, black-box variational inference (BBVI) with the reparametrization gradient converges at an almost dimension-independent rate. Specifically, for strongly log-concave and log-smooth targets, the number of iterations for BBVI with a sub-Gaussian family to achieve an objective $ε$-close to the global optimum is $\mathrm{O}(\log d)$, which improves over the $\mathrm{O}(d)$ dependence of full-rank location-scale families. For heavy-tailed families, we provide a weaker $\mathrm{O}(d^{2/k})$ dimension dependence, where $k$ is the number of finite moments. Additionally, if the Hessian of the target log-density is constant, the complexity is free of any explicit dimension dependence. We also prove that our bound on the gradient variance, which is key to our result, cannot be improved using only spectral bounds on the Hessian of the target log-density.