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The growing use of model-selection principles in ecology for statistical inference is underpinned by information criteria (IC) and cross-validation (CV) techniques. Although IC techniques, such as Akaike's Information Criterion, have been…

The motivation of this work is to improve the performance of standard stacking approaches or ensembles, which are composed of simple, heterogeneous base models, through the integration of the generation and selection stages for regression…

With machine learning being a popular topic in current computational materials science literature, creating representations for compounds has become common place. These representations are rarely compared, as evaluating their performance -…

We introduce a very general method for high-dimensional classification, based on careful combination of the results of applying an arbitrary base classifier to random projections of the feature vectors into a lower-dimensional space. In one…

In this work, we developed an efficient approach to compute ensemble averages in systems with pairwise-additive energetic interactions between the entities. Methods involving full enumeration of the configuration space result in exponential…

Slice Sampling has emerged as a powerful Markov Chain Monte Carlo algorithm that adapts to the characteristics of the target distribution with minimal hand-tuning. However, Slice Sampling's performance is highly sensitive to the…

Extreme value theory (EVT) provides an elegant mathematical tool for the statistical analysis of rare events. When data are collected from multiple population subgroups, because some subgroups may have less data available for extreme value…

While there has been a plethora of approaches for detecting disjoint communities from real-world complex networks, some methods for detecting overlapping community structures have also been recently proposed. In this work, we argue that,…

This work proposes a unified framework for portfolio allocation, covering both asset selection and optimization, based on a multiple-hypothesis predict-then-optimize approach. The portfolio is modeled as a structured ensemble, where each…

Motivated by the prominence of Conditional Value-at-Risk (CVaR) as a measure for tail risk in settings affected by uncertainty, we develop a new formula for approximating CVaR based optimization objectives and their gradients from limited…

Markov chain Monte Carlo methods are a powerful and commonly used family of numerical methods for sampling from complex probability distributions. As applications of these methods increase in size and complexity, the need for efficient…

In the network literature, a wide range of statistical models has been proposed to exploit structural patterns in the data. Therefore, model selection between different models is a fundamental problem. However, there remains a lack of…

In this article, we derive concentration inequalities for the cross-validation estimate of the generalization error for empirical risk minimizers. In the general setting, we prove sanity-check bounds in the spirit of \cite{KR99}…

For many cancer sites low-dose risks are not known and must be extrapolated from those observed in groups exposed at much higher levels of dose. Measurement error can substantially alter the dose-response shape and hence the extrapolated…

K-fold cross validation (CV) is a popular method for estimating the true performance of machine learning models, allowing model selection and parameter tuning. However, the very process of CV requires random partitioning of the data and so…

We explore whether splitting and killing methods can improve the accuracy of Markov chain Monte Carlo (MCMC) estimates of rare event probabilities, and we make three contributions. First, we prove that "weighted ensemble" is the only…

In many real-world applications, we are interested in approximating black-box, costly functions as accurately as possible with the smallest number of function evaluations. A complex computer code is an example of such a function. In this…

Ensemble Learning methods combine multiple algorithms performing the same task to build a group with superior quality. These systems are well adapted to the distributed setup, where each peer or machine of the network hosts one algorithm…

Machine learning is vital in high-stakes domains, yet conventional validation methods rely on averaging metrics like mean squared error (MSE) or mean absolute error (MAE), which fail to quantify extreme errors. Worst-case prediction…

Ensemble disagreement is widely used as a proxy for epistemic uncertainty in medical image segmentation. In practice, many studies form ensembles via K-fold cross-validation (CV), yet refer to them as ``deep ensembles'' (DE). Because CV…