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In the present work, advanced spatial and temporal discretization techniques are tailored to hyperelastic physics-augmented neural networks, i.e., neural network based constitutive models which fulfill all relevant mechanical conditions of hyperelasticity by construction. The framework takes into account the structure of neural network-based constitutive models, in particular, that their derivatives are more complex compared to analytical models. The proposed framework allows for convenient mixed Hu-Washizu like finite element formulations applicable to nearly incompressible material behavior. The key feature of this work is a tailored energy-momentum scheme for time discretization, which allows for energy and momentum preserving dynamical simulations. Both the mixed formulation and the energy-momentum discretization are applied in finite element analysis. For this, a hyperelastic physics-augmented neural network model is calibrated to data generated with an analytical potential. In all finite element simulations, the proposed discretization techniques show excellent performance. All of this demonstrates that, from a formal point of view, neural networks are essentially mathematical functions. As such, they can be applied in numerical methods as straightforwardly as analytical constitutive models. Nevertheless, their special structure suggests to tailor advanced discretization methods, to arrive at compact mathematical formulations and convenient implementations.

Despite the growing interest in parallel-in-time methods as an approach to accelerate numerical simulations in atmospheric modelling, improving their stability and convergence remains a substantial challenge for their application to operational models. In this work, we study the temporal parallelization of the shallow water equations on the rotating sphere combined with time-stepping schemes commonly used in atmospheric modelling due to their stability properties, namely an Eulerian implicit-explicit (IMEX) method and a semi-Lagrangian semi-implicit method (SL-SI-SETTLS). The main goal is to investigate the performance of parallel-in-time methods, namely Parareal and Multigrid Reduction in Time (MGRIT), when these well-established schemes are used on the coarse discretization levels and provide insights on how they can be improved for better performance. We begin by performing an analytical stability study of Parareal and MGRIT applied to a linearized ordinary differential equation depending on the choice of coarse scheme. Next, we perform numerical simulations of two standard tests to evaluate the stability, convergence and speedup provided by the parallel-in-time methods compared to a fine reference solution computed serially. We also conduct a detailed investigation on the influence of artificial viscosity and hyperviscosity approaches, applied on the coarse discretization levels, on the performance of the temporal parallelization. Both the analytical stability study and the numerical simulations indicate a poorer stability behaviour when SL-SI-SETTLS is used on the coarse levels, compared to the IMEX scheme. With the IMEX scheme, a better trade-off between convergence, stability and speedup compared to serial simulations can be obtained under proper parameters and artificial viscosity choices, opening the perspective of the potential competitiveness for realistic models.

Given tensors $\boldsymbol{\mathscr{A}}, \boldsymbol{\mathscr{B}}, \boldsymbol{\mathscr{C}}$ of size $m \times 1 \times n$, $m \times p \times 1$, and $1\times p \times n$, respectively, their Bhattacharya-Mesner (BM) product will result in a third order tensor of dimension $m \times p \times n$ and BM-rank of 1 (Mesner and Bhattacharya, 1990). Thus, if a third-order tensor can be written as a sum of a small number of such BM-rank 1 terms, this BM-decomposition (BMD) offers an implicitly compressed representation of the tensor. Therefore, in this paper, we give a generative model which illustrates that spatio-temporal video data can be expected to have low BM-rank. Then, we discuss non-uniqueness properties of the BMD and give an improved bound on the BM-rank of a third-order tensor. We present and study properties of an iterative algorithm for computing an approximate BMD, including convergence behavior and appropriate choices for starting guesses that allow for the decomposition of our spatial-temporal data into stationary and non-stationary components. Several numerical experiments show the impressive ability of our BMD algorithm to extract important temporal information from video data while simultaneously compressing the data. In particular, we compare our approach with dynamic mode decomposition (DMD): first, we show how the matrix-based DMD can be reinterpreted in tensor BMP form, then we explain why the low BM-rank decomposition can produce results with superior compression properties while simultaneously providing better separation of stationary and non-stationary features in the data. We conclude with a comparison of our low BM-rank decomposition to two other tensor decompositions, CP and the t-SVDM.

Constraint-based and noise-based methods have been proposed to discover summary causal graphs from observational time series under strong assumptions which can be violated or impossible to verify in real applications. Recently, a hybrid method (Assaad et al, 2021) that combines these two approaches, proved to be robust to assumption violation. However, this method assumes that the summary causal graph is acyclic, but cycles are common in many applications. For example, in ecological communities, there may be cyclic relationships between predator and prey populations, creating feedback loops. Therefore, this paper presents two new frameworks for hybrids of constraint-based and noise-based methods that can discover summary causal graphs that may or may not contain cycles. For each framework, we provide two hybrid algorithms which are experimentally tested on simulated data, realistic ecological data, and real data from various applications. Experiments show that our hybrid approaches are robust and yield good results over most datasets.

We consider finding flat, local minimizers by adding average weight perturbations. Given a nonconvex function $f: \mathbb{R}^d \rightarrow \mathbb{R}$ and a $d$-dimensional distribution $\mathcal{P}$ which is symmetric at zero, we perturb the weight of $f$ and define $F(W) = \mathbb{E}[f({W + U})]$, where $U$ is a random sample from $\mathcal{P}$. This injection induces regularization through the Hessian trace of $f$ for small, isotropic Gaussian perturbations. Thus, the weight-perturbed function biases to minimizers with low Hessian trace. Several prior works have studied settings related to this weight-perturbed function by designing algorithms to improve generalization. Still, convergence rates are not known for finding minima under the average perturbations of the function $F$. This paper considers an SGD-like algorithm that injects random noise before computing gradients while leveraging the symmetry of $\mathcal{P}$ to reduce variance. We then provide a rigorous analysis, showing matching upper and lower bounds of our algorithm for finding an approximate first-order stationary point of $F$ when the gradient of $f$ is Lipschitz-continuous. We empirically validate our algorithm for several image classification tasks with various architectures. Compared to sharpness-aware minimization, we note a 12.6% and 7.8% drop in the Hessian trace and top eigenvalue of the found minima, respectively, averaged over eight datasets. Ablation studies validate the benefit of the design of our algorithm.

Random graph models are playing an increasingly important role in science and industry, and finds their applications in a variety of fields ranging from social and traffic networks, to recommendation systems and molecular genetics. In this paper, we perform an in-depth analysis of the random Kronecker graph model proposed in \cite{leskovec2010kronecker}, when the number of graph vertices $N$ is large. Built upon recent advances in random matrix theory, we show, in the dense regime, that the random Kronecker graph adjacency matrix follows approximately a signal-plus-noise model, with a small-rank (of order at most $\log N$) signal matrix that is linear in the graph parameters and a random noise matrix having a quarter-circle-form singular value distribution. This observation allows us to propose a ``denoise-and-solve'' meta algorithm to approximately infer the graph parameters, with reduced computational complexity and (asymptotic) performance guarantee. Numerical experiments of graph inference and graph classification on both synthetic and realistic graphs are provided to support the advantageous performance of the proposed approach.

In this work we connect two notions: That of the nonparametric mode of a probability measure, defined by asymptotic small ball probabilities, and that of the Onsager-Machlup functional, a generalized density also defined via asymptotic small ball probabilities. We show that in a separable Hilbert space setting and under mild conditions on the likelihood, modes of a Bayesian posterior distribution based upon a Gaussian prior exist and agree with the minimizers of its Onsager-Machlup functional and thus also with weak posterior modes. We apply this result to inverse problems and derive conditions on the forward mapping under which this variational characterization of posterior modes holds. Our results show rigorously that in the limit case of infinite-dimensional data corrupted by additive Gaussian or Laplacian noise, nonparametric maximum a posteriori estimation is equivalent to Tikhonov-Phillips regularization. In comparison with the work of Dashti, Law, Stuart, and Voss (2013), the assumptions on the likelihood are relaxed so that they cover in particular the important case of white Gaussian process noise. We illustrate our results by applying them to a severely ill-posed linear problem with Laplacian noise, where we express the maximum a posteriori estimator analytically and study its rate of convergence in the small noise limit.

Existing knowledge graph (KG) embedding models have primarily focused on static KGs. However, real-world KGs do not remain static, but rather evolve and grow in tandem with the development of KG applications. Consequently, new facts and previously unseen entities and relations continually emerge, necessitating an embedding model that can quickly learn and transfer new knowledge through growth. Motivated by this, we delve into an expanding field of KG embedding in this paper, i.e., lifelong KG embedding. We consider knowledge transfer and retention of the learning on growing snapshots of a KG without having to learn embeddings from scratch. The proposed model includes a masked KG autoencoder for embedding learning and update, with an embedding transfer strategy to inject the learned knowledge into the new entity and relation embeddings, and an embedding regularization method to avoid catastrophic forgetting. To investigate the impacts of different aspects of KG growth, we construct four datasets to evaluate the performance of lifelong KG embedding. Experimental results show that the proposed model outperforms the state-of-the-art inductive and lifelong embedding baselines.

Graph Neural Networks (GNNs) have been successfully used in many problems involving graph-structured data, achieving state-of-the-art performance. GNNs typically employ a message-passing scheme, in which every node aggregates information from its neighbors using a permutation-invariant aggregation function. Standard well-examined choices such as the mean or sum aggregation functions have limited capabilities, as they are not able to capture interactions among neighbors. In this work, we formalize these interactions using an information-theoretic framework that notably includes synergistic information. Driven by this definition, we introduce the Graph Ordering Attention (GOAT) layer, a novel GNN component that captures interactions between nodes in a neighborhood. This is achieved by learning local node orderings via an attention mechanism and processing the ordered representations using a recurrent neural network aggregator. This design allows us to make use of a permutation-sensitive aggregator while maintaining the permutation-equivariance of the proposed GOAT layer. The GOAT model demonstrates its increased performance in modeling graph metrics that capture complex information, such as the betweenness centrality and the effective size of a node. In practical use-cases, its superior modeling capability is confirmed through its success in several real-world node classification benchmarks.

Graph Neural Networks (GNNs) for representation learning of graphs broadly follow a neighborhood aggregation framework, where the representation vector of a node is computed by recursively aggregating and transforming feature vectors of its neighboring nodes. Many GNN variants have been proposed and have achieved state-of-the-art results on both node and graph classification tasks. However, despite GNNs revolutionizing graph representation learning, there is limited understanding of their representational properties and limitations. Here, we present a theoretical framework for analyzing the expressive power of GNNs in capturing different graph structures. Our results characterize the discriminative power of popular GNN variants, such as Graph Convolutional Networks and GraphSAGE, and show that they cannot learn to distinguish certain simple graph structures. We then develop a simple architecture that is provably the most expressive among the class of GNNs and is as powerful as the Weisfeiler-Lehman graph isomorphism test. We empirically validate our theoretical findings on a number of graph classification benchmarks, and demonstrate that our model achieves state-of-the-art performance.