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Polycrystal microstructures, with their distinct physical, chemical, structural and topological entities, play an important role in determining the effective properties of materials. Particularly for computational studies, the well-known…
Bayesian optimization is a coherent, ubiquitous approach to decision-making under uncertainty, with applications including multi-arm bandits, active learning, and black-box optimization. Bayesian optimization selects decisions (i.e.…
Originating in the artificial intelligence literature, optimistic planning (OP) is an algorithm that generates near-optimal control inputs for generic nonlinear discrete-time systems whose input set is finite. This technique is therefore…
Adaptive monitoring of a large population of dynamic processes is critical for the timely detection of abnormal events under limited resources in many healthcare and engineering systems. Examples include the risk-based disease screening and…
Cosmological parameter estimation is traditionally performed in the Bayesian context. By adopting an "agnostic" statistical point of view, we show the interest of confronting the Bayesian results to a frequentist approach based on…
Quantum state tomography (QST) is typically performed from a frequentist viewpoint using maximum likelihood estimation (MLE) which seeks to find the best plausible state consistent with the data by maximizing a likelihood function /…
BayesOpt is a library with state-of-the-art Bayesian optimization methods to solve nonlinear optimization, stochastic bandits or sequential experimental design problems. Bayesian optimization is sample efficient by building a posterior…
Understanding the oscillating behaviors that govern organisms' internal biological processes requires interdisciplinary efforts combining both biological and computer experiments, as the latter can complement the former by simulating…
Bayesian predictive probabilities are commonly used for interim monitoring of clinical trials through efficacy and futility stopping rules. Despite their usefulness, calculation of predictive probabilities, particularly in pre-experiment…
We introduce a novel enhanced sampling approach named OPES flooding for calculating the kinetics of rare events from atomistic molecular dynamics simulation. This method is derived from the On-the-fly-Probability-Enhanced-Sampling (OPES)…
We present the first framework for Gaussian-process-modulated Poisson processes when the temporal data appear in the form of panel counts. Panel count data frequently arise when experimental subjects are observed only at discrete time…
We review the methods of constructing confidence intervals that account for a priori information about one-sided constraints on the parameter being estimated. We show that the so-called method of sensitivity limit yields a correct solution…
A method is described, which computes from an observed sample of events upper limits for production rates of particles, or, in case of appearance of a signal, the probability for an upwards fluctuation of the background. For any candidate,…
Signal estimation in the presence of background noise is a common problem in several scientific disciplines. An 'On/Off' measurement is performed when the background itself is not known, being estimated from a background control sample. The…
Multivariate normal mixtures provide a flexible model for high-dimensional data. They are widely used in statistical genetics, statistical finance, and other disciplines. Due to the unboundedness of the likelihood function, classical…
Likelihood functions evaluated using particle filters are typically noisy, computationally expensive, and non-differentiable due to Monte Carlo variability. These characteristics make conventional optimization methods difficult to apply…
Comparison of appropriate models to describe observational data is a fundamental task of science. The Bayesian model evidence, or marginal likelihood, is a computationally challenging, yet crucial, quantity to estimate to perform Bayesian…
With a Bayesian approach, the linear optics correction algorithm for storage rings is revisited. Starting from the Bayes' theorem, a complete linear optics model is simplified as "likelihood functions" and "prior probability distributions".…
As the size of quantum devices continues to grow, the development of scalable methods to characterise and diagnose noise is becoming an increasingly important problem. Recent methods have shown how to efficiently estimate Hamiltonians in…
Bayesian optimization is a sequential method for minimizing objective functions that are expensive to evaluate and about which few assumptions can be made. By using all gathered data to train a Gaussian process model for the function and…