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The attention towards food products characteristics, such as nutritional properties and traceability, has risen substantially in the recent years. Consequently, we are witnessing an increased demand for the development of modern tools to monitor, analyse and assess food quality and authenticity. Within this framework, an essential set of data collection techniques is provided by vibrational spectroscopy. In fact, methods such as Fourier near infrared and mid infrared spectroscopy have been often exploited to analyze different foodstuffs. Nonetheless, existing statistical methods often struggle to deal with the challenges presented by spectral data, such as their high dimensionality, paired with strong relationships among the wavelengths. Therefore, the definition of proper statistical procedures accounting for the peculiarities of spectroscopy data is paramount. In this work, motivated by two dairy science applications, we propose an adaptive functional regression framework for spectroscopy data. The method stems from the trend filtering literature, allowing the definition of a highly flexible and adaptive estimator able to handle different degrees of smoothness. We provide a fast optimization procedure that is suitable for both Gaussian and non Gaussian scalar responses, and allows for the inclusion of scalar covariates. Moreover, we develop inferential procedures for both the functional and the scalar component thus enhancing not only the interpretability of the results, but also their usability in real world scenarios. The method is applied to two sets of MIR spectroscopy data, providing excellent results when predicting milk chemical composition and cows' dietary treatments. Moreover, the developed inferential routine provides relevant insights, potentially paving the way for a richer interpretation and a better understanding of the impact of specific wavelengths on milk features.

We are interested in numerical algorithms for computing the electrical field generated by a charge distribution localized on scale $l$ in an infinite heterogeneous correlated random medium, in a situation where the medium is only known in a box of diameter $L\gg l$ around the support of the charge. We show that the algorithm of Lu, Otto and Wang, suggesting optimal Dirichlet boundary conditions motivated by the multipole expansion of Bella, Giunti and Otto, still performs well in correlated media. With overwhelming probability, we obtain a convergence rate in terms of $l$, $L$ and the size of the correlations for which optimality is supported with numerical simulations. These estimates are provided for ensembles which satisfy a multi-scale logarithmic Sobolev inequality, where our main tool is an extension of the semi-group estimates established by the first author. As part of our strategy, we construct sub-linear second-order correctors in this correlated setting which is of independent interest.

This paper presents a numerical method for the simulation of elastic solid materials coupled to fluid inclusions. The application is motivated by the modeling of vascularized tissues and by problems in medical imaging which target the estimation of effective (i.e., macroscale) material properties, taking into account the influence of microscale dynamics, such as fluid flow in the microvasculature. The method is based on the recently proposed Reduced Lagrange Multipliers framework. In particular, the interface between solid and fluid domains is not resolved within the computational mesh for the elastic material but discretized independently, imposing the coupling condition via non-matching Lagrange multipliers. Exploiting the multiscale properties of the problem, the resulting Lagrange multipliers space is reduced to a lower-dimensional characteristic set. We present the details of the stability analysis of the resulting method considering a non-standard boundary condition that enforces a local deformation on the solid-fluid boundary. The method is validated with several numerical examples.

We analyse a numerical scheme for a system arising from a novel description of the standard elastic--perfectly plastic response. The elastic--perfectly plastic response is described via rate-type equations that do not make use of the standard elastic-plastic decomposition, and the model does not require the use of variational inequalities. Furthermore, the model naturally includes the evolution equation for temperature. We present a low order discretisation based on the finite element method. Under certain restrictions on the mesh we subsequently prove the existence of discrete solutions, and we discuss the stability properties of the numerical scheme. The analysis is supplemented with computational examples.

We consider a one-dimensional nonlocal hyperbolic model introduced to describe the formation and movement of self-organizing collectives of animals in homogeneous 1D environments. Previous research has shown that this model exhibits a large number of complex spatial and spatiotemporal aggregation patterns, as evidenced by numerical simulations and weakly nonlinear analysis. In this study, we focus on a particular type of localised patterns with odd/even/no symmetries (which are usually part of snaking solution branches with different symmetries that form complex bifurcation structures called snake-and-ladder bifurcations). To numerically investigate the bifurcating solution branches (to eventually construct the full bifurcating structures), we first need to understand the numerical issues that could appear when using different numerical schemes. To this end, in this study, we consider ten different numerical schemes (the upwind scheme, the MacCormack scheme, the Fractional-Step method, and the Quasi-Steady Wave-Propagation algorithm, combining them with high-resolution methods), while paying attention to the preservation of the solution symmetries with all these schemes. We show several numerical issues: first, we observe the presence of two distinct types of numerical solutions (with different symmetries) that exhibit very small errors; second, in some cases, none of the investigated numerical schemes converge, posing a challenge for the development of numerical continuation algorithms for nonlocal hyperbolic systems; lastly, the choice of the numerical schemes, as well as their corresponding parameters such as time-space steps, exert a significant influence on the type and symmetry of bifurcating solutions.

The modeling and simulation of high-dimensional multiscale systems is a critical challenge across all areas of science and engineering. It is broadly believed that even with today's computer advances resolving all spatiotemporal scales described by the governing equations remains a remote target. This realization has prompted intense efforts to develop model order reduction techniques. In recent years, techniques based on deep recurrent neural networks have produced promising results for the modeling and simulation of complex spatiotemporal systems and offer large flexibility in model development as they can incorporate experimental and computational data. However, neural networks lack interpretability, which limits their utility and generalizability across complex systems. Here we propose a novel framework of Interpretable Learning Effective Dynamics (iLED) that offers comparable accuracy to state-of-the-art recurrent neural network-based approaches while providing the added benefit of interpretability. The iLED framework is motivated by Mori-Zwanzig and Koopman operator theory, which justifies the choice of the specific architecture. We demonstrate the effectiveness of the proposed framework in simulations of three benchmark multiscale systems. Our results show that the iLED framework can generate accurate predictions and obtain interpretable dynamics, making it a promising approach for solving high-dimensional multiscale systems.

It is crucial to detect when an instance lies downright too far from the training samples for the machine learning model to be trusted, a challenge known as out-of-distribution (OOD) detection. For neural networks, one approach to this task consists of learning a diversity of predictors that all can explain the training data. This information can be used to estimate the epistemic uncertainty at a given newly observed instance in terms of a measure of the disagreement of the predictions. Evaluation and certification of the ability of a method to detect OOD require specifying instances which are likely to occur in deployment yet on which no prediction is available. Focusing on regression tasks, we choose a simple yet insightful model for this OOD distribution and conduct an empirical evaluation of the ability of various methods to discriminate OOD samples from the data. Moreover, we exhibit evidence that a diversity of parameters may fail to translate to a diversity of predictors. Based on the choice of an OOD distribution, we propose a new way of estimating the entropy of a distribution on predictors based on nearest neighbors in function space. This leads to a variational objective which, combined with the family of distributions given by a generative neural network, systematically produces a diversity of predictors that provides a robust way to detect OOD samples.

Permutation tests are widely recognized as robust alternatives to tests based on the normal theory. Random permutation tests have been frequently employed to assess the significance of variables in linear models. Despite their widespread use, existing random permutation tests lack finite-sample and assumption-free guarantees for controlling type I error in partial correlation tests. To address this standing challenge, we develop a conformal test through permutation-augmented regressions, which we refer to as PALMRT. PALMRT not only achieves power competitive with conventional methods but also provides reliable control of type I errors at no more than $2\alpha$ given any targeted level $\alpha$, for arbitrary fixed-designs and error distributions. We confirmed this through extensive simulations. Compared to the cyclic permutation test (CPT), which also offers theoretical guarantees, PALMRT does not significantly compromise power or set stringent requirements on the sample size, making it suitable for diverse biomedical applications. We further illustrate their differences in a long-Covid study where PALMRT validated key findings previously identified using the t-test, while CPT suffered from a drastic loss of power. We endorse PALMRT as a robust and practical hypothesis test in scientific research for its superior error control, power preservation, and simplicity.

Noise is usually regarded as adversarial to extract the effective dynamics from time series, such that the conventional data-driven approaches usually aim at learning the dynamics by mitigating the noisy effect. However, noise can have a functional role of driving transitions between stable states underlying many natural and engineered stochastic dynamics. To capture such stochastic transitions from data, we find that leveraging a machine learning model, reservoir computing as a type of recurrent neural network, can learn noise-induced transitions. We develop a concise training protocol for tuning hyperparameters, with a focus on a pivotal hyperparameter controlling the time scale of the reservoir dynamics. The trained model generates accurate statistics of transition time and the number of transitions. The approach is applicable to a wide class of systems, including a bistable system under a double-well potential, with either white noise or colored noise. It is also aware of the asymmetry of the double-well potential, the rotational dynamics caused by non-detailed balance, and transitions in multi-stable systems. For the experimental data of protein folding, it learns the transition time between folded states, providing a possibility of predicting transition statistics from a small dataset. The results demonstrate the capability of machine-learning methods in capturing noise-induced phenomena.

Besov priors are nonparametric priors that can model spatially inhomogeneous functions. They are routinely used in inverse problems and imaging, where they exhibit attractive sparsity-promoting and edge-preserving features. A recent line of work has initiated the study of their asymptotic frequentist convergence properties. In the present paper, we consider the theoretical recovery performance of the posterior distributions associated to Besov-Laplace priors in the density estimation model, under the assumption that the observations are generated by a possibly spatially inhomogeneous true density belonging to a Besov space. We improve on existing results and show that carefully tuned Besov-Laplace priors attain optimal posterior contraction rates. Furthermore, we show that hierarchical procedures involving a hyper-prior on the regularity parameter lead to adaptation to any smoothness level.