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We propose finite-volume schemes for general continuity equations which preserve positivity and global bounds that arise from saturation effects in the mobility function. In the particular case of gradient flows, the schemes dissipate the free energy at the fully discrete level. Moreover, these schemes are generalised to coupled systems of non-linear continuity equations, such as multispecies models in mathematical physics or biology, preserving the bounds and the dissipation of the energy whenever applicable. These results are illustrated through extensive numerical simulations which explore known behaviours in biology and showcase new phenomena not yet described by the literature.

In this paper, we address the problem of constructing $C^2$ cubic spline functions on a given arbitrary triangulation $\mathcal{T}$. To this end, we endow every triangle of $\mathcal{T}$ with a Wang-Shi macro-structure. The $C^2$ cubic space on such a refined triangulation has a stable dimension and optimal approximation power. Moreover, any spline function in such space can be locally built on each of the macro-triangles independently via Hermite interpolation. We provide a simplex spline basis for the space of $C^2$ cubics defined on a single macro-triangle which behaves like a Bernstein/B-spline basis over the triangle. The basis functions inherit recurrence relations and differentiation formulas from the simplex spline construction, they form a nonnegative partition of unity, they admit simple conditions for $C^2$ joins across the edges of neighboring triangles, and they enjoy a Marsden-like identity. Also, there is a single control net to facilitate control and early visualization of a spline function over the macro-triangle. Thanks to these properties, the complex geometry of the Wang-Shi macro-structure is transparent to the user. Stable global bases for the full space of $C^2$ cubics on the Wang-Shi refined triangulation $\mathcal{T}$ are deduced from the local simplex spline basis by extending the concept of minimal determining sets.

Nonlinear metrics, such as the F1-score, Matthews correlation coefficient, and Fowlkes-Mallows index, are often used to evaluate the performance of machine learning models, in particular, when facing imbalanced datasets that contain more samples of one class than the other. Recent optimal decision tree algorithms have shown remarkable progress in producing trees that are optimal with respect to linear criteria, such as accuracy, but unfortunately nonlinear metrics remain a challenge. To address this gap, we propose a novel algorithm based on bi-objective optimisation, which treats misclassifications of each binary class as a separate objective. We show that, for a large class of metrics, the optimal tree lies on the Pareto frontier. Consequently, we obtain the optimal tree by using our method to generate the set of all nondominated trees. To the best of our knowledge, this is the first method to compute provably optimal decision trees for nonlinear metrics. Our approach leads to a trade-off when compared to optimising linear metrics: the resulting trees may be more desirable according to the given nonlinear metric at the expense of higher runtimes. Nevertheless, the experiments illustrate that runtimes are reasonable for majority of the tested datasets.

This work formulates a new approach to reduced modeling of parameterized, time-dependent partial differential equations (PDEs). The method employs Operator Inference, a scientific machine learning framework combining data-driven learning and physics-based modeling. The parametric structure of the governing equations is embedded directly into the reduced-order model, and parameterized reduced-order operators are learned via a data-driven linear regression problem. The result is a reduced-order model that can be solved rapidly to map parameter values to approximate PDE solutions. Such parameterized reduced-order models may be used as physics-based surrogates for uncertainty quantification and inverse problems that require many forward solves of parametric PDEs. Numerical issues such as well-posedness and the need for appropriate regularization in the learning problem are considered, and an algorithm for hyperparameter selection is presented. The method is illustrated for a parametric heat equation and demonstrated for the FitzHugh-Nagumo neuron model.

We propose Floating Isogeometric Analysis (FLIGA), which extends the concepts of IGA to Lagrangian extreme deformation analysis. The method is based on a novel tensor-product construction of B-Splines for the update of the basis functions in one direction of the parametric space. With basis functions 'floating' deformation-dependently in this direction, mesh distortion is overcome for problems in which extreme deformations occur predominantly along the associated (possibly curved) physical axis. In doing so, we preserve the numerical advantages of splines over many meshless basis functions, while avoiding remeshing. We employ material point integration for numerical quadrature attributing a Lagrangian character to our technique. The paper introduces the method and reviews the fundamental properties of the FLIGA basis functions, including a numerical patch test. The performance of FLIGA is then numerically investigated on the benchmark of Newtonian and viscoelastic Taylor-Couette flow. Finally, we simulate a viscoelastic extrusion-based additive manufacturing process, which served as the original motivation for the new approach.

In this work we consider a class of non-linear eigenvalue problems that admit a spectrum similar to that of a Hamiltonian matrix, in the sense that the spectrum is symmetric with respect to both the real and imaginary axis. More precisely, we present a method to iteratively approximate the eigenvalues of such non-linear eigenvalue problems closest to a given purely real or imaginary shift, while preserving the symmetries of the spectrum. To this end the presented method exploits the equivalence between the considered non-linear eigenvalue problem and the eigenvalue problem associated with a linear but infinite-dimensional operator. To compute the eigenvalues closest to the given shift, we apply a specifically chosen shift-invert transformation to this linear operator and compute the eigenvalues with the largest modulus of the new shifted and inverted operator using an (infinite) Arnoldi procedure. The advantage of the chosen shift-invert transformation is that the spectrum of the transformed operator has a "real skew-Hamiltonian"-like structure. Furthermore, it is proven that the Krylov space constructed by applying this operator, satisfies an orthogonality property in terms of a specifically chosen bilinear form. By taking this property into account in the orthogonalization process, it is ensured that even in the presence of rounding errors, the obtained approximation for, e.g., a simple, purely imaginary eigenvalue is simple and purely imaginary. The presented work can thus be seen as an extension of [V. Mehrmann and D. Watkins, "Structure-Preserving Methods for Computing Eigenpairs of Large Sparse Skew-Hamiltonian/Hamiltonian Pencils", SIAM J. Sci. Comput. (22.6), 2001], to the considered class of non-linear eigenvalue problems. Although the presented method is initially defined on function spaces, it can be implemented using finite dimensional linear algebra operations.

We consider a mesh-based approach for training a neural network to produce field predictions of solutions to parametric partial differential equations (PDEs). This approach contrasts current approaches for "neural PDE solvers" that employ collocation-based methods to make point-wise predictions of solutions to PDEs. This approach has the advantage of naturally enforcing different boundary conditions as well as ease of invoking well-developed PDE theory -- including analysis of numerical stability and convergence -- to obtain capacity bounds for our proposed neural networks in discretized domains. We explore our mesh-based strategy, called NeuFENet, using a weighted Galerkin loss function based on the Finite Element Method (FEM) on a parametric elliptic PDE. The weighted Galerkin loss (FEM loss) is similar to an energy functional that produces improved solutions, satisfies a priori mesh convergence, and can model Dirichlet and Neumann boundary conditions. We prove theoretically, and illustrate with experiments, convergence results analogous to mesh convergence analysis deployed in finite element solutions to PDEs. These results suggest that a mesh-based neural network approach serves as a promising approach for solving parametric PDEs with theoretical bounds.

Cast aluminum alloys are increasingly utilized as light-weight materials in automobile industry due to their superior capability in withstanding high mechanical loads. A major challenge impeding the large-scale use of these alloys in high-performance applications is the presence of manufacturing-induced, spatially varying porosity defects. To understand the impacts of these defects on the macro-mechanical properties of cast alloys, multiscale simulations are often required. In this paper, we introduce a computationally efficient reduced-order multiscale framework to simulate the behavior of metallic components containing process-induced porosity under irreversible nonlinear deformations. The proposed model starts from a data compression scheme which significantly reduces the number of unknown variables by agglomerating close-by finite element nodes into a limited number of clusters. It proceeds to project solution variables into a lower dimensional space via a novel reduced-order method where the material elasto-plastic behaviors are approximated. The model then combines with a porosity-oriented microstructure characterization and reconstruction algorithm to mimic the material local heterogeneity with reconstructed pores of various morphologies and spatial distributions. The performance and versatility of the proposed approach are demonstrated by several numerical experiments.

With the advent of deep neural networks, learning-based approaches for 3D reconstruction have gained popularity. However, unlike for images, in 3D there is no canonical representation which is both computationally and memory efficient yet allows for representing high-resolution geometry of arbitrary topology. Many of the state-of-the-art learning-based 3D reconstruction approaches can hence only represent very coarse 3D geometry or are limited to a restricted domain. In this paper, we propose occupancy networks, a new representation for learning-based 3D reconstruction methods. Occupancy networks implicitly represent the 3D surface as the continuous decision boundary of a deep neural network classifier. In contrast to existing approaches, our representation encodes a description of the 3D output at infinite resolution without excessive memory footprint. We validate that our representation can efficiently encode 3D structure and can be inferred from various kinds of input. Our experiments demonstrate competitive results, both qualitatively and quantitatively, for the challenging tasks of 3D reconstruction from single images, noisy point clouds and coarse discrete voxel grids. We believe that occupancy networks will become a useful tool in a wide variety of learning-based 3D tasks.

Discrete random structures are important tools in Bayesian nonparametrics and the resulting models have proven effective in density estimation, clustering, topic modeling and prediction, among others. In this paper, we consider nested processes and study the dependence structures they induce. Dependence ranges between homogeneity, corresponding to full exchangeability, and maximum heterogeneity, corresponding to (unconditional) independence across samples. The popular nested Dirichlet process is shown to degenerate to the fully exchangeable case when there are ties across samples at the observed or latent level. To overcome this drawback, inherent to nesting general discrete random measures, we introduce a novel class of latent nested processes. These are obtained by adding common and group-specific completely random measures and, then, normalising to yield dependent random probability measures. We provide results on the partition distributions induced by latent nested processes, and develop an Markov Chain Monte Carlo sampler for Bayesian inferences. A test for distributional homogeneity across groups is obtained as a by product. The results and their inferential implications are showcased on synthetic and real data.