Gaussian processes are the model of choice in Bayesian optimization and active learning. Yet, they are highly dependent on cleverly chosen hyperparameters to reach their full potential, and little effort is devoted to finding good hyperparameters in the literature. We demonstrate the impact of selecting good hyperparameters for GPs and present two acquisition functions that explicitly prioritize hyperparameter learning. Statistical distance-based Active Learning (SAL) considers the average disagreement between samples from the posterior, as measured by a statistical distance. SAL outperforms the state-of-the-art in Bayesian active learning on several test functions. We then introduce Self-Correcting Bayesian Optimization (SCoreBO), which extends SAL to perform Bayesian optimization and active learning simultaneously. SCoreBO learns the model hyperparameters at improved rates compared to vanilla BO, while outperforming the latest Bayesian optimization methods on traditional benchmarks. Moreover, we demonstrate the importance of self-correction on atypical Bayesian optimization tasks.

StepMix is an open-source Python package for the pseudo-likelihood estimation (one-, two- and three-step approaches) of generalized finite mixture models (latent profile and latent class analysis) with external variables (covariates and distal outcomes). In many applications in social sciences, the main objective is not only to cluster individuals into latent classes, but also to use these classes to develop more complex statistical models. These models generally divide into a measurement model that relates the latent classes to observed indicators, and a structural model that relates covariates and outcome variables to the latent classes. The measurement and structural models can be estimated jointly using the so-called one-step approach or sequentially using stepwise methods, which present significant advantages for practitioners regarding the interpretability of the estimated latent classes. In addition to the one-step approach, StepMix implements the most important stepwise estimation methods from the literature, including the bias-adjusted three-step methods with Bolk-Croon-Hagenaars and maximum likelihood corrections and the more recent two-step approach. These pseudo-likelihood estimators are presented in this paper under a unified framework as specific expectation-maximization subroutines. To facilitate and promote their adoption among the data science community, StepMix follows the object-oriented design of the scikit-learn library and provides an additional R wrapper.

In recent years, methods for Bayesian inference have been widely used in many different problems in physics where detection and characterization are necessary. Data analysis in gravitational-wave astronomy is a prime example of such a case. Bayesian inference has been very successful because this technique provides a representation of the parameters as a posterior probability distribution, with uncertainties informed by the precision of the experimental measurements. During the last couple of decades, many specific advances have been proposed and employed in order to solve a large variety of different problems. In this work, we present a Markov Chain Monte Carlo (MCMC) algorithm that integrates many of those concepts into a single MCMC package. For this purpose, we have built {\tt Eryn}, a user-friendly and multipurpose toolbox for Bayesian inference, which can be utilized for solving parameter estimation and model selection problems, ranging from simple inference questions, to those with large-scale model variation requiring trans-dimensional MCMC methods, like the LISA global fit problem. In this paper, we describe this sampler package and illustrate its capabilities on a variety of use cases.

While hyperparameter tuning shows theoretical promise, its practical efficacy is not universally superior, as evidenced in Figure 4. The results thus offer a balanced perspective that marries theoretical rigor with empirical validation, fulfilling both academic and practical requirements. Implications for the Field of Machine Learning and Predictive Modeling Robustness and Generalization: The ensemble and stacking methods offer a mathematically substantiated pathway to improve the generalization capabilities of predictive models. Interpretability: The feature integration techniques not only improve model performance but also offer better interpretability by highlighting important features through mathematical formulations. Optimization: The proven convergence of Bayesian Optimization to the global optimum has far-reaching implications for hyperparameter tuning in models, as formalized by the EI equation. Unified Framework: This research provides a unified, mathematically rigorous framework for integrating Bayesian and non-Bayesian approaches, thereby setting a new benchmark for hybrid predictive systems. Future Research Directions Scalability: Investigating the scalability of the proposed methods, particularly in the context of the ensemble and Bayesian optimization equations, for larger datasets and more models. Real-world Applications: Extending this research to specific domains like healthcare, finance, and natural language processing to assess the practical utility of the proposed methods. Advanced Optimization Techniques: Exploring other optimization techniques that could further improve the efficiency and effectiveness of the proposed hybrid models, perhaps by introducing new mathematical formulations.

At present, most surface-quality prediction methods can only perform single-task prediction which results in under-utilised datasets, repetitive work and increased experimental costs. To counter this, the authors propose a Bayesian hierarchical model to predict surface-roughness measurements for a turning machining process. The hierarchical model is compared to multiple independent Bayesian linear regression models to showcase the benefits of partial pooling in a machining setting with respect to prediction accuracy and uncertainty quantification.

Many recent works in simulation-based inference (SBI) rely on deep generative models to approximate complex, high-dimensional posterior distributions. However, evaluating whether or not these approximations can be trusted remains a challenge. Most approaches evaluate the posterior estimator only in expectation over the observation space. This limits their interpretability and is not sufficient to identify for which observations the approximation can be trusted or should be improved. Building upon the well-known classifier two-sample test (C2ST), we introduce L-C2ST, a new method that allows for a local evaluation of the posterior estimator at any given observation. It offers theoretically grounded and easy to interpret -- e.g. graphical -- diagnostics, and unlike C2ST, does not require access to samples from the true posterior. In the case of normalizing flow-based posterior estimators, L-C2ST can be specialized to offer better statistical power, while being computationally more efficient. On standard SBI benchmarks, L-C2ST provides comparable results to C2ST and outperforms alternative local approaches such as coverage tests based on highest predictive density (HPD). We further highlight the importance of local evaluation and the benefit of interpretability of L-C2ST on a challenging application from computational neuroscience.

Imbalanced classification is a well-known challenge faced by many real-world applications. This issue occurs when the distribution of the target variable is skewed, leading to a prediction bias toward the majority class. With the arrival of the Big Data era, there is a pressing need for efficient solutions to solve this problem. In this work, we present a novel resampling method called SMOTENN that combines intelligent undersampling and oversampling using a MapReduce framework. Both procedures are performed on the same pass over the data, conferring efficiency to the technique. The SMOTENN method is complemented with an efficient implementation of the neighborhoods related to the minority samples. Our experimental results show the virtues of this approach, outperforming alternative resampling techniques for small- and medium-sized datasets while achieving positive results on large datasets with reduced running times.

In contrastive learning, two views of an original image generated by different augmentations are considered as a positive pair whose similarity is required to be high. Moreover, two views of two different images are considered as a negative pair, and their similarity is encouraged to be low. Normally, a single similarity measure given by a single projection head is used to evaluate positive and negative sample pairs, respectively. However, due to the various augmentation strategies and varying intra-sample similarity, augmented views from the same image are often not similar. Moreover, due to inter-sample similarity, augmented views of two different images may be more similar than augmented views from the same image. As such, enforcing a high similarity for positive pairs and a low similarity for negative pairs may not always be achievable, and in the case of some pairs, forcing so may be detrimental to the performance. To address this issue, we propose to use multiple projection heads, each producing a separate set of features. Our loss function for pre-training emerges from a solution to the maximum likelihood estimation over head-wise posterior distributions of positive samples given observations. The loss contains the similarity measure over positive and negative pairs, each re-weighted by an individual adaptive temperature that is regularized to prevent ill solutions. Our adaptive multi-head contrastive learning (AMCL) can be applied to and experimentally improves several popular contrastive learning methods such as SimCLR, MoCo and Barlow Twins. Such improvement is consistent under various backbones and linear probing epoches and is more significant when multiple augmentation methods are used.

Acceleration of gradient-based optimization methods is an issue of significant practical and theoretical interest, particularly in machine learning applications. Most research has focused on optimization over Euclidean spaces, but given the need to optimize over spaces of probability measures in many machine learning problems, it is of interest to investigate accelerated gradient methods in this context too. To this end, we introduce a Hamiltonian-flow approach that is analogous to moment-based approaches in Euclidean space. We demonstrate that algorithms based on this approach can achieve convergence rates of arbitrarily high order. Numerical examples illustrate our claim.

Like generic multi-task learning, continual learning has the nature of multi-objective optimization, and therefore faces a trade-off between the performance of different tasks. That is, to optimize for the current task distribution, it may need to compromise performance on some previous tasks. This means that there exist multiple models that are Pareto-optimal at different times, each addressing a distinct task performance trade-off. Researchers have discussed how to train particular models to address specific trade-off preferences. However, existing algorithms require training overheads proportional to the number of preferences -- a large burden when there are multiple, possibly infinitely many, preferences. As a response, we propose Imprecise Bayesian Continual Learning (IBCL). Upon a new task, IBCL (1) updates a knowledge base in the form of a convex hull of model parameter distributions and (2) obtains particular models to address task trade-off preferences with zero-shot. That is, IBCL does not require any additional training overhead to generate preference-addressing models from its knowledge base. We show that models obtained by IBCL have guarantees in identifying the Pareto optimal parameters. Moreover, experiments on standard image classification and NLP tasks support this guarantee. Statistically, IBCL improves average per-task accuracy by at most 23% and peak per-task accuracy by at most 15% with respect to the baseline methods, with steadily near-zero or positive backward transfer. Most importantly, IBCL significantly reduces the training overhead from training 1 model per preference to at most 3 models for all preferences.