Towards higher-order accurate mass lumping in explicit isogeometric analysis for structural dynamics
We present a mass lumping approach based on an isogeometric Petrov-Galerkin method that preserves higher-order spatial accuracy in explicit dynamics calculations irrespective of the polynomial degree of the spline approximation. To discretize the test function space, our method uses an approximate dual basis, whose functions are smooth, have local support and satisfy approximate bi-orthogonality with respect to a trial space of B-splines. The resulting mass matrix is ``close'' to the identity matrix. Specifically, a lumped version of this mass matrix preserves all relevant polynomials when utilized in a Galerkin projection. Consequently, the mass matrix can be lumped (via row-sum lumping) without compromising spatial accuracy in explicit dynamics calculations. We address the imposition of Dirichlet boundary conditions and the preservation of approximate bi-orthogonality under geometric mappings. In addition, we establish a link between the exact dual and approximate dual basis functions via an iterative algorithm that improves the approximate dual basis towards exact bi-orthogonality. We demonstrate the performance of our higher-order accurate mass lumping approach via convergence studies and spectral analyses of discretized beam, plate and shell models.
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Flow matching is a recent framework to train generative models that exhibits impressive empirical performance while being relatively easier to train compared with diffusion-based models. Despite its advantageous properties, prior methods still face the challenges of expensive computing and a large number of function evaluations of off-the-shelf solvers in the pixel space. Furthermore, although latent-based generative methods have shown great success in recent years, this particular model type remains underexplored in this area. In this work, we propose to apply flow matching in the latent spaces of pretrained autoencoders, which offers improved computational efficiency and scalability for high-resolution image synthesis. This enables flow-matching training on constrained computational resources while maintaining their quality and flexibility. Additionally, our work stands as a pioneering contribution in the integration of various conditions into flow matching for conditional generation tasks, including label-conditioned image generation, image inpainting, and semantic-to-image generation. Through extensive experiments, our approach demonstrates its effectiveness in both quantitative and qualitative results on various datasets, such as CelebA-HQ, FFHQ, LSUN Church & Bedroom, and ImageNet. We also provide a theoretical control of the Wasserstein-2 distance between the reconstructed latent flow distribution and true data distribution, showing it is upper-bounded by the latent flow matching objective. Our code will be available at //github.com/VinAIResearch/LFM.git.
In this paper, we consider a numerical method for the multi-term Caputo-Fabrizio time-fractional diffusion equations (with orders $\alpha_i\in(0,1)$, $i=1,2,\cdots,n$). The proposed method employs a fast finite difference scheme to approximate multi-term fractional derivatives in time, requiring only $O(1)$ storage and $O(N_T)$ computational complexity, where $N_T$ denotes the total number of time steps. Then we use a Legendre spectral collocation method for spatial discretization. The stability and convergence of the scheme have been thoroughly discussed and rigorously established. We demonstrate that the proposed scheme is unconditionally stable and convergent with an order of $O(\left(\Delta t\right)^{2}+N^{-m})$, where $\Delta t$, $N$, and $m$ represent the timestep size, polynomial degree, and regularity in the spatial variable of the exact solution, respectively. Numerical results are presented to validate the theoretical predictions.
In simulation sciences, it is desirable to capture the real-world problem features as accurately as possible. Methods popular for scientific simulations such as the finite element method (FEM) and finite volume method (FVM) use piecewise polynomials to approximate various characteristics of a problem, such as the concentration profile and the temperature distribution across the domain. Polynomials are prone to creating artifacts such as Gibbs oscillations while capturing a complex profile. An efficient and accurate approach must be applied to deal with such inconsistencies in order to obtain accurate simulations. This often entails dealing with negative values for the concentration of chemicals, exceeding a percentage value over 100, and other such problems. We consider these inconsistencies in the context of partial differential equations (PDEs). We propose an innovative filter based on convex optimization to deal with the inconsistencies observed in polynomial-based simulations. In two or three spatial dimensions, additional complexities are involved in solving the problems related to structure preservation. We present the construction and application of a structure-preserving filter with a focus on multidimensional PDEs. Methods used such as the Barycentric interpolation for polynomial evaluation at arbitrary points in the domain and an optimized root-finder to identify points of interest improve the filter efficiency, usability, and robustness. Lastly, we present numerical experiments in 2D and 3D using discontinuous Galerkin formulation and demonstrate the filter's efficacy to preserve the desired structure. As a real-world application, implementation of the mathematical biology model involving platelet aggregation and blood coagulation has been reviewed and the issues around FEM implementation of the model are resolved by applying the proposed structure-preserving filter.
Computing the diameter of a graph, i.e. the largest distance, is a fundamental problem that is central in fine-grained complexity. In undirected graphs, the Strong Exponential Time Hypothesis (SETH) yields a lower bound on the time vs. approximation trade-off that is quite close to the upper bounds. In \emph{directed} graphs, however, where only some of the upper bounds apply, much larger gaps remain. Since $d(u,v)$ may not be the same as $d(v,u)$, there are multiple ways to define the problem, the two most natural being the \emph{(one-way) diameter} ($\max_{(u,v)} d(u,v)$) and the \emph{roundtrip diameter} ($\max_{u,v} d(u,v)+d(v,u)$). In this paper we make progress on the outstanding open question for each of them. -- We design the first algorithm for diameter in sparse directed graphs to achieve $n^{1.5-\varepsilon}$ time with an approximation factor better than $2$. The new upper bound trade-off makes the directed case appear more similar to the undirected case. Notably, this is the first algorithm for diameter in sparse graphs that benefits from fast matrix multiplication. -- We design new hardness reductions separating roundtrip diameter from directed and undirected diameter. In particular, a $1.5$-approximation in subquadratic time would refute the All-Nodes $k$-Cycle hypothesis, and any $(2-\varepsilon)$-approximation would imply a breakthrough algorithm for approximate $\ell_{\infty}$-Closest-Pair. Notably, these are the first conditional lower bounds for diameter that are not based on SETH.
In this paper, numerical methods using Physics-Informed Neural Networks (PINNs) are presented with the aim to solve higher-order ordinary differential equations (ODEs). Indeed, this deep-learning technique is successfully applied for solving different classes of singular ODEs, namely the well known second-order Lane-Emden equations, third order-order Emden-Fowler equations, and fourth-order Lane-Emden-Fowler equations. Two variants of PINNs technique are considered and compared. First, a minimization procedure is used to constrain the total loss function of the neural network, in which the equation residual is considered with some weight to form a physics-based loss and added to the training data loss that contains the initial/boundary conditions. Second, a specific choice of trial solutions ensuring these conditions as hard constraints is done in order to satisfy the differential equation, contrary to the first variant based on training data where the constraints appear as soft ones. Advantages and drawbacks of PINNs variants are highlighted.
Automated synthesis of provably correct controllers for cyber-physical systems is crucial for deployment in safety-critical scenarios. However, hybrid features and stochastic or unknown behaviours make this problem challenging. We propose a method for synthesising controllers for Markov jump linear systems (MJLSs), a class of discrete-time models for cyber-physical systems, so that they certifiably satisfy probabilistic computation tree logic (PCTL) formulae. An MJLS consists of a finite set of stochastic linear dynamics and discrete jumps between these dynamics that are governed by a Markov decision process (MDP). We consider the cases where the transition probabilities of this MDP are either known up to an interval or completely unknown. Our approach is based on a finite-state abstraction that captures both the discrete (mode-jumping) and continuous (stochastic linear) behaviour of the MJLS. We formalise this abstraction as an interval MDP (iMDP) for which we compute intervals of transition probabilities using sampling techniques from the so-called 'scenario approach', resulting in a probabilistically sound approximation. We apply our method to multiple realistic benchmark problems, in particular, a temperature control and an aerial vehicle delivery problem.
We propose a two-point flux approximation finite-volume scheme for the approximation of two cross-diffusion systems coupled by a free interface to account for vapor deposition. The moving interface is addressed with a cut-cell approach, where the mesh is locally deformed around the interface. The scheme preserves the structure of the continuous system, namely: mass conservation, nonnegativity, volume-filling constraints and decay of the free energy. Numerical results illustrate the properties of the scheme.
Gromov-Wasserstein (GW) distances are combinations of Gromov-Hausdorff and Wasserstein distances that allow the comparison of two different metric measure spaces (mm-spaces). Due to their invariance under measure- and distance-preserving transformations, they are well suited for many applications in graph and shape analysis. In this paper, we introduce the concept of multi-marginal GW transport between a set of mm-spaces as well as its regularized and unbalanced versions. As a special case, we discuss multi-marginal fused variants, which combine the structure information of an mm-space with label information from an additional label space. To tackle the new formulations numerically, we consider the bi-convex relaxation of the multi-marginal GW problem, which is tight in the balanced case if the cost function is conditionally negative definite. The relaxed model can be solved by an alternating minimization, where each step can be performed by a multi-marginal Sinkhorn scheme. We show relations of our multi-marginal GW problem to (unbalanced, fused) GW barycenters and present various numerical results, which indicate the potential of the concept.
The quantum thermal average plays a central role in describing the thermodynamic properties of a quantum system. From the computational perspective, the quantum thermal average can be computed by the path integral molecular dynamics (PIMD), but the knowledge on the quantitative convergence of such approximations is lacking. We propose an alternative computational framework named the continuous loop path integral molecular dynamics (CL-PIMD), which replaces the ring polymer beads by a continuous loop in the spirit of the Feynman--Kac formula. By truncating the number of normal modes to a finite integer $N\in\mathbb N$, we quantify the discrepancy of the statistical average of the truncated CL-PIMD from the true quantum thermal average, and prove that the truncated CL-PIMD has uniform-in-$N$ geometric ergodicity. These results show that the CL-PIMD provides an accurate approximation to the quantum thermal average, and serves as a mathematical justification of the PIMD methodology.
The adaptive processing of structured data is a long-standing research topic in machine learning that investigates how to automatically learn a mapping from a structured input to outputs of various nature. Recently, there has been an increasing interest in the adaptive processing of graphs, which led to the development of different neural network-based methodologies. In this thesis, we take a different route and develop a Bayesian Deep Learning framework for graph learning. The dissertation begins with a review of the principles over which most of the methods in the field are built, followed by a study on graph classification reproducibility issues. We then proceed to bridge the basic ideas of deep learning for graphs with the Bayesian world, by building our deep architectures in an incremental fashion. This framework allows us to consider graphs with discrete and continuous edge features, producing unsupervised embeddings rich enough to reach the state of the art on several classification tasks. Our approach is also amenable to a Bayesian nonparametric extension that automatizes the choice of almost all model's hyper-parameters. Two real-world applications demonstrate the efficacy of deep learning for graphs. The first concerns the prediction of information-theoretic quantities for molecular simulations with supervised neural models. After that, we exploit our Bayesian models to solve a malware-classification task while being robust to intra-procedural code obfuscation techniques. We conclude the dissertation with an attempt to blend the best of the neural and Bayesian worlds together. The resulting hybrid model is able to predict multimodal distributions conditioned on input graphs, with the consequent ability to model stochasticity and uncertainty better than most works. Overall, we aim to provide a Bayesian perspective into the articulated research field of deep learning for graphs.
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