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Graph Neural Networks (GNNs) have become a prominent approach to machine learning with graphs and have been increasingly applied in a multitude of domains. Nevertheless, since most existing GNN models are based on flat message-passing mechanisms, two limitations need to be tackled: (i) they are costly in encoding long-range information spanning the graph structure; (ii) they are failing to encode features in the high-order neighbourhood in the graphs as they only perform information aggregation across the observed edges in the original graph. To deal with these two issues, we propose a novel Hierarchical Message-passing Graph Neural Networks framework. The key idea is generating a hierarchical structure that re-organises all nodes in a flat graph into multi-level super graphs, along with innovative intra- and inter-level propagation manners. The derived hierarchy creates shortcuts connecting far-away nodes so that informative long-range interactions can be efficiently accessed via message passing and incorporates meso- and macro-level semantics into the learned node representations. We present the first model to implement this framework, termed Hierarchical Community-aware Graph Neural Network (HC-GNN), with the assistance of a hierarchical community detection algorithm. The theoretical analysis illustrates HC-GNN's remarkable capacity in capturing long-range information without introducing heavy additional computation complexity. Empirical experiments conducted on 9 datasets under transductive, inductive, and few-shot settings exhibit that HC-GNN can outperform state-of-the-art GNN models in network analysis tasks, including node classification, link prediction, and community detection. Moreover, the model analysis further demonstrates HC-GNN's robustness facing graph sparsity and the flexibility in incorporating different GNN encoders.

We deal with a long-standing problem about how to design an energy-stable numerical scheme for solving the motion of a closed curve under {\sl anisotropic surface diffusion} with a general anisotropic surface energy $\gamma(\boldsymbol{n})$ in two dimensions, where $\boldsymbol{n}$ is the outward unit normal vector. By introducing a novel symmetric positive definite surface energy matrix $Z_k(\boldsymbol{n})$ depending on the Cahn-Hoffman $\boldsymbol{\xi}$-vector and a stabilizing function $k(\boldsymbol{n})$, we first reformulate the anisotropic surface diffusion into a conservative form and then derive a new symmetrized variational formulation for the anisotropic surface diffusion with weakly or strongly anisotropic surface energies. A semi-discretization in space for the symmetrized variational formulation is proposed and its area (or mass) conservation and energy dissipation are proved. The semi-discretization is then discretized in time by either an implicit structural-preserving scheme (SP-PFEM) which preserves the area in the discretized level or a semi-implicit energy-stable method (ES-PFEM) which needs only solve a linear system at each time step. Under a relatively simple and mild condition on $\gamma(\boldsymbol{n})$, we show that both SP-PFEM and ES-PFEM are unconditionally energy-stable for almost all anisotropic surface energies $\gamma(\boldsymbol{n})$ arising in practical applications. Specifically, for several commonly-used anisotropic surface energies, we construct $Z_k(\boldsymbol{n})$ explicitly. Finally, extensive numerical results are reported to demonstrate the high performance of the proposed numerical schemes.

We present a scalable strategy for development of mesh-free hybrid neuro-symbolic partial differential equation solvers based on existing mesh-based numerical discretization methods. Particularly, this strategy can be used to efficiently train neural network surrogate models for the solution functions and operators of partial differential equations while retaining the accuracy and convergence properties of the state-of-the-art numerical solvers. The presented neural bootstrapping method (hereby dubbed NBM) is based on evaluation of the finite discretization residuals of the PDE system obtained on implicit Cartesian cells centered on a set of random collocation points with respect to trainable parameters of the neural network. We apply NBM to the important class of elliptic problems with jump conditions across irregular interfaces in three spatial dimensions. We show the method is convergent such that model accuracy improves by increasing number of collocation points in the domain. The algorithms presented here are implemented and released in a software package named JAX-DIPS (//github.com/JAX-DIPS/JAX-DIPS), standing for differentiable interfacial PDE solver. JAX-DIPS is purely developed in JAX, offering end-to-end differentiability from mesh generation to the higher level discretization abstractions, geometric integrations, and interpolations, thus facilitating research into use of differentiable algorithms for developing hybrid PDE solvers.

We continue the investigation of Boolean-like algebras of dimension n (nBA) having n constants e1,...,en, and an (n+1)-ary operation q (a "generalised if-then-else") that induces a decomposition of the algebra into n factors through the so-called n-central elements. Varieties of nBAs share many remarkable properties with the variety of Boolean algebras and with primal varieties. Exploiting the concept of central element, we extend the notion of Boolean power to that of semiring power and we prove two representation theorems: (i) Any pure nBA is isomorphic to the algebra of n-central elements of a Boolean vector space; (ii) Any member of a variety of nBAs with one generator is isomorphic to a Boolean power of this generator. This gives a new proof of Foster's theorem on primal varieties.

An integrated experimental, computational, and non-deterministic approach is demonstrated to predict the damage tolerance of an aluminum plate reinforced with a co-cured bonded quasi-isotropic E-glass/epoxy composite overlay and to determine the most sensitive material parameters and their ranges of influence on the damage tolerance of the hybrid system. To simulate the complex progressive damage in the repaired structure, a high fidelity three-dimensional finite element model is developed and validated using four-point bend testing to investigate potential damage mechanisms. A surrogate model is then generated to explore the complex parameter space of this model. Global sensitivity analysis and uncertainty quantification are performed for non-deterministic analysis to characterize the energy absorption capability of the patched structure relative to these influential design properties. Additionally, correlating the data quality of the material parameters with the sensitivity analysis results provides practical guidelines for model improvement and the design optimization of the patched structure.

Causal discovery (CD) from time-varying data is important in neuroscience, medicine, and machine learning. Techniques for CD include randomized experiments which are generally unbiased but expensive. It also includes algorithms like regression, matching, and Granger causality, which are only correct under strong assumptions made by human designers. However, as we found in other areas of machine learning, humans are usually not quite right and human expertise is usually outperformed by data-driven approaches. Here we test if we can improve causal discovery in a data-driven way. We take a perturbable system with a large number of causal components (transistors), the MOS 6502 processor, acquire the causal ground truth, and learn the causal discovery procedure represented as a neural network. We find that this procedure far outperforms human-designed causal discovery procedures, such as Mutual Information, LiNGAM, and Granger Causality both on MOS 6502 processor and the NetSim dataset which simulates functional magnetic resonance imaging (fMRI) results. We argue that the causality field should consider, where possible, a supervised approach, where CD procedures are learned from large datasets with known causal relations instead of being designed by a human specialist. Our findings promise a new approach toward improving CD in neural and medical data and for the broader machine learning community.

We develop a hybrid spatial discretization for the wave equation in second order form, based on high-order accurate finite difference methods and discontinuous Galerkin methods. The hybridization combines computational efficiency of finite difference methods on Cartesian grids and geometrical flexibility of discontinuous Galerkin methods on unstructured meshes. The two spatial discretizations are coupled by a penalty technique at the interface such that the overall semidiscretization satisfies a discrete energy estimate to ensure stability. In addition, optimal convergence is obtained in the sense that when combining a fourth order finite difference method with a discontinuous Galerkin method using third order local polynomials, the overall convergence rate is fourth order. Furthermore, we use a novel approach to derive an error estimate for the semidiscretization by combining the energy method and the normal mode analysis for a corresponding one dimensional model problem. The stability and accuracy analysis are verified in numerical experiments.

This paper is concerned with low-rank matrix optimization, which has found a wide range of applications in machine learning. This problem in the special case of matrix sensing has been studied extensively through the notion of Restricted Isometry Property (RIP), leading to a wealth of results on the geometric landscape of the problem and the convergence rate of common algorithms. However, the existing results can handle the problem in the case with a general objective function subject to noisy data only when the RIP constant is close to 0. In this paper, we develop a new mathematical framework to solve the above-mentioned problem with a far less restrictive RIP constant. We prove that as long as the RIP constant of the noiseless objective is less than $1/3$, any spurious local solution of the noisy optimization problem must be close to the ground truth solution. By working through the strict saddle property, we also show that an approximate solution can be found in polynomial time. We characterize the geometry of the spurious local minima of the problem in a local region around the ground truth in the case when the RIP constant is greater than $1/3$. Compared to the existing results in the literature, this paper offers the strongest RIP bound and provides a complete theoretical analysis on the global and local optimization landscapes of general low-rank optimization problems under random corruptions from any finite-variance family.

We give a systematic and self-contained account of the construction of geometrically decomposed bases and degrees of freedom in finite element exterior calculus. In particular, we elaborate upon a previously overlooked basis for one of the families of finite element spaces, which is of interest for implementations. Moreover, we give details for the construction of isomorphisms and duality pairings between finite element spaces. These structural results show, for example, how to transfer linear dependencies between canonical spanning sets, or give a new derivation of the degrees of freedom.

In this paper, we propose new geometrically unfitted space-time Finite Element methods for partial differential equations posed on moving domains of higher order accuracy in space and time. As a model problem, the convection-diffusion problem on a moving domain is studied. For geometrically higher order accuracy, we apply a parametric mapping on a background space-time tensor-product mesh. Concerning discretisation in time, we consider discontinuous Galerkin, as well as related continuous (Petrov-)Galerkin and Galerkin collocation methods. For stabilisation with respect to bad cut configurations and as an extension mechanism that is required for the latter two schemes, a ghost penalty stabilisation is employed. The article puts an emphasis on the techniques that allow to achieve a robust but higher order geometry handling for smooth domains. We investigate the computational properties of the respective methods in a series of numerical experiments. These include studies in different dimensions for different polynomial degrees in space and time, validating the higher order accuracy in both variables.