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We collect robust proposals given in the field of regression models with heteroscedastic errors. Our motivation stems from the fact that the practitioner frequently faces the confluence of two phenomena in the context of data analysis: non--linearity and heteroscedasticity. The impact of heteroscedasticity on the precision of the estimators is well--known, however the conjunction of these two phenomena makes handling outliers more difficult. An iterative procedure to estimate the parameters of a heteroscedastic non--linear model is considered. The studied estimators combine weighted $MM-$regression estimators, to control the impact of high leverage points, and a robust method to estimate the parameters of the variance function.

In biomedical applications it is often necessary to estimate a physiological response to a treatment consisting of multiple components, and learn the separate effects of the components in addition to the joint effect. Here, we extend existing probabilistic nonparametric approaches to explicitly address this problem. We also develop a new convolution-based model for composite treatment-response curves that is more biologically interpretable. We validate our models by estimating the impact of carbohydrate and fat in meals on blood glucose. By differentiating treatment components, incorporating their dosages, and sharing statistical information across patients via a hierarchical multi-output Gaussian process, our method improves prediction accuracy over existing approaches, and allows us to interpret the different effects of carbohydrates and fat on the overall glucose response.

Base polytopes of polymatroids, also known as generalized permutohedra, are polytopes whose edges are parallel to a vector of the form $\mathbf{e}_i - \mathbf{e}_j$. We consider the following computational problem: Given two vertices of a generalized permutohedron $P$, find a shortest path between them on the skeleton of $P$. This captures many known flip distance problems, such as computing the minimum number of exchanges between two spanning trees of a graph, the rotation distance between binary search trees, the flip distance between acyclic orientations of a graph, or rectangulations of a square. We prove that this problem is $NP$-hard, even when restricted to very simple polymatroids in $\mathbb{R}^n$ defined by $O(n)$ inequalities. Assuming $P\not= NP$, this rules out the existence of an efficient simplex pivoting rule that performs a minimum number of nondegenerate pivoting steps to an optimal solution of a linear program, even when the latter defines a polymatroid. We also prove that the shortest path problem is inapproximable when the polymatroid is specified via an evaluation oracle for a corresponding submodular function, strengthening a recent result by Ito et al. (ICALP'23). More precisely, we prove the $APX$-hardness of the shortest path problem when the polymatroid is a hypergraphic polytope, whose vertices are in bijection with acyclic orientations of a given hypergraph. The shortest path problem then amounts to computing the flip distance between two acyclic orientations of a hypergraph. On the positive side, we provide a polynomial-time approximation algorithm for the problem of computing the flip distance between two acyclic orientations of a hypergraph, where the approximation factor is the maximum codegree of the hypergraph. Our result implies an exact polynomial-time algorithm for the flip distance between two acyclic orientations of any linear hypergraph.

Stress prediction in porous materials and structures is challenging due to the high computational cost associated with direct numerical simulations. Convolutional Neural Network (CNN) based architectures have recently been proposed as surrogates to approximate and extrapolate the solution of such multiscale simulations. These methodologies are usually limited to 2D problems due to the high computational cost of 3D voxel based CNNs. We propose a novel geometric learning approach based on a Graph Neural Network (GNN) that efficiently deals with three-dimensional problems by performing convolutions over 2D surfaces only. Following our previous developments using pixel-based CNN, we train the GNN to automatically add local fine-scale stress corrections to an inexpensively computed coarse stress prediction in the porous structure of interest. Our method is Bayesian and generates densities of stress fields, from which credible intervals may be extracted. As a second scientific contribution, we propose to improve the extrapolation ability of our network by deploying a strategy of online physics-based corrections. Specifically, we condition the posterior predictions of our probabilistic predictions to satisfy partial equilibrium at the microscale, at the inference stage. This is done using an Ensemble Kalman algorithm, to ensure tractability of the Bayesian conditioning operation. We show that this innovative methodology allows us to alleviate the effect of undesirable biases observed in the outputs of the uncorrected GNN, and improves the accuracy of the predictions in general.

Implicit models for magnetic coenergy have been proposed by Pera et al. to describe the anisotropic nonlinear material behavior of electrical steel sheets. This approach aims at predicting magnetic response for any direction of excitation by interpolating measured of B--H curves in the rolling and transverse directions. In an analogous manner, an implicit model for magnetic energy is proposed. We highlight some mathematical properties of these implicit models and discuss their numerical realization, outline the computation of magnetic material laws via implicit differentiation, and discuss the potential use for finite element analysis in the context of nonlinear magnetostatics.

The flexoelectric effect, coupling polarization and strain gradient as well as strain and electric field gradients, is universal to dielectrics, but, as compared to piezoelectricity, it is more difficult to harness as it requires field gradients and it is a small-scale effect. These drawbacks can be overcome by suitably designing metamaterials made of a non-piezoelectric base material but exhibiting apparent piezoelectricity. We develop a theoretical and computational framework to perform topology optimization of the representative volume element of such metamaterials by accurately modeling the governing equations of flexoelectricity using a Cartesian B-spline method, describing geometry with a level set, and resorting to genetic algorithms for optimization. We consider a multi-objective optimization problem where area fraction competes with four fundamental piezoelectric functionalities (stress/strain sensor/ actuator). We computationally obtain Pareto fronts, and discuss the different geometries depending on the apparent piezoelectric coefficient being optimized. In general, we find competitive estimations of apparent piezoelectricity as compared to reference materials such as quartz and PZT ceramics. This opens the possibility to design devices for sensing, actuation and energy harvesting from a much wider, cheaper and effective class of materials.

High-fidelity computational simulations and physical experiments of hypersonic flows are resource intensive. Training scientific machine learning (SciML) models on limited high-fidelity data offers one approach to rapidly predict behaviors for situations that have not been seen before. However, high-fidelity data is itself in limited quantity to validate all outputs of the SciML model in unexplored input space. As such, an uncertainty-aware SciML model is desired. The SciML model's output uncertainties could then be used to assess the reliability and confidence of the model's predictions. In this study, we extend a DeepONet using three different uncertainty quantification mechanisms: mean-variance estimation, evidential uncertainty, and ensembling. The uncertainty aware DeepONet models are trained and evaluated on the hypersonic flow around a blunt cone object with data generated via computational fluid dynamics over a wide range of Mach numbers and altitudes. We find that ensembling outperforms the other two uncertainty models in terms of minimizing error and calibrating uncertainty in both interpolative and extrapolative regimes.

The synthesis of information deriving from complex networks is a topic receiving increasing relevance in ecology and environmental sciences. In particular, the aggregation of multilayer networks, i.e. network structures formed by multiple interacting networks (the layers), constitutes a fast-growing field. In several environmental applications, the layers of a multilayer network are modelled as a collection of similarity matrices describing how similar pairs of biological entities are, based on different types of features (e.g. biological traits). The present paper first discusses two main techniques for combining the multi-layered information into a single network (the so-called monoplex), i.e. Similarity Network Fusion (SNF) and Similarity Matrix Average (SMA). Then, the effectiveness of the two methods is tested on a real-world dataset of the relative abundance of microbial species in the ecosystems of nine glaciers (four glaciers in the Alps and five in the Andes). A preliminary clustering analysis on the monoplexes obtained with different methods shows the emergence of a tightly connected community formed by species that are typical of cryoconite holes worldwide. Moreover, the weights assigned to different layers by the SMA algorithm suggest that two large South American glaciers (Exploradores and Perito Moreno) are structurally different from the smaller glaciers in both Europe and South America. Overall, these results highlight the importance of integration methods in the discovery of the underlying organizational structure of biological entities in multilayer ecological networks.

We hypothesize that due to the greedy nature of learning in multi-modal deep neural networks, these models tend to rely on just one modality while under-fitting the other modalities. Such behavior is counter-intuitive and hurts the models' generalization, as we observe empirically. To estimate the model's dependence on each modality, we compute the gain on the accuracy when the model has access to it in addition to another modality. We refer to this gain as the conditional utilization rate. In the experiments, we consistently observe an imbalance in conditional utilization rates between modalities, across multiple tasks and architectures. Since conditional utilization rate cannot be computed efficiently during training, we introduce a proxy for it based on the pace at which the model learns from each modality, which we refer to as the conditional learning speed. We propose an algorithm to balance the conditional learning speeds between modalities during training and demonstrate that it indeed addresses the issue of greedy learning. The proposed algorithm improves the model's generalization on three datasets: Colored MNIST, Princeton ModelNet40, and NVIDIA Dynamic Hand Gesture.