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We introduce two hybridizable discontinuous Galerkin (HDG) methods for numerically solving the Monge-Ampere equation. The first HDG method is devised to solve the nonlinear elliptic Monge-Ampere equation by using Newton's method. The second HDG method is devised to solve a sequence of the Poisson equation until convergence to a fixed-point solution of the Monge-Ampere equation is reached. Numerical examples are presented to demonstrate the convergence and accuracy of the HDG methods. Furthermore, the HDG methods are applied to r-adaptive mesh generation by redistributing a given scalar density function via the optimal transport theory. This r-adaptivity methodology leads to the Monge-Ampere equation with a nonlinear Neumann boundary condition arising from the optimal transport of the density function to conform the resulting high-order mesh to the boundary. Hence, we extend the HDG methods to treat the nonlinear Neumann boundary condition. Numerical experiments are presented to illustrate the generation of r-adaptive high-order meshes on planar and curved domains.

We present and analyse a hybridized discontinuous Galerkin method for incompressible flow problems using non-affine cells, proving that it preserves a key invariance property that illudes most methods, namely that any irrotational component of the prescribed force is exactly balanced by the pressure gradient and does not influence the velocity field. This invariance property can be preserved in the discrete problem if the incompressibility constraint is satisfied in a sufficiently strong sense. We derive sufficient conditions to guarantee discretely divergence-free functions are exactly divergence-free, and give examples of divergence-free finite elements on meshes containing triangular, quadrilateral, tetrahedral, or hexahedral cells generated by a (possibly non-affine) map from their respective reference cells. In the case of quadrilateral cells, we prove an optimal error estimate for the velocity field that does not depend on the pressure approximation. Our theoretical analysis is supported by numerical results.

The discovery of partial differential equations (PDEs) is a challenging task that involves both theoretical and empirical methods. Machine learning approaches have been developed and used to solve this problem; however, it is important to note that existing methods often struggle to identify the underlying equation accurately in the presence of noise. In this study, we present a new approach to discovering PDEs by combining variational Bayes and sparse linear regression. The problem of PDE discovery has been posed as a problem to learn relevant basis from a predefined dictionary of basis functions. To accelerate the overall process, a variational Bayes-based approach for discovering partial differential equations is proposed. To ensure sparsity, we employ a spike and slab prior. We illustrate the efficacy of our strategy in several examples, including Burgers, Korteweg-de Vries, Kuramoto Sivashinsky, wave equation, and heat equation (1D as well as 2D). Our method offers a promising avenue for discovering PDEs from data and has potential applications in fields such as physics, engineering, and biology.

Control variates are variance reduction tools for Monte Carlo estimators. They can provide significant variance reduction, but usually require a large number of samples, which can be prohibitive when sampling or evaluating the integrand is computationally expensive. Furthermore, there are many scenarios where we need to compute multiple related integrals simultaneously or sequentially, which can further exacerbate computational costs. In this paper, we propose vector-valued control variates, an extension of control variates which can be used to reduce the variance of multiple Monte Carlo estimators jointly. This allows for the transfer of information across integration tasks, and hence reduces the need for a large number of samples. We focus on control variates based on kernel interpolants and our novel construction is obtained through a generalised Stein identity and the development of novel matrix-valued Stein reproducing kernels. We demonstrate our methodology on a range of problems including multifidelity modelling, Bayesian inference for dynamical systems, and model evidence computation through thermodynamic integration.

Federated Learning (FL) and Split Learning (SL) are two popular paradigms of distributed machine learning. By offloading the computation-intensive portions to the server, SL is promising for deep model training on resource-constrained devices, yet still lacking of rigorous convergence analysis. In this paper, we derive the convergence guarantees of Sequential SL (SSL, the vanilla case of SL that conducts the model training in sequence) for strongly/general/non-convex objectives on heterogeneous data. Notably, the derived guarantees suggest that SSL is better than Federated Averaging (FedAvg, the most popular algorithm in FL) on heterogeneous data. We validate the counterintuitive analysis result empirically on extremely heterogeneous data.

Orienting the edges of an undirected graph such that the resulting digraph satisfies some given constraints is a classical problem in graph theory, with multiple algorithmic applications. In particular, an $st$-orientation orients each edge of the input graph such that the resulting digraph is acyclic, and it contains a single source $s$ and a single sink $t$. Computing an $st$-orientation of a graph can be done efficiently, and it finds notable applications in graph algorithms and in particular in graph drawing. On the other hand, finding an $st$-orientation with at most $k$ transitive edges is more challenging and it was recently proven to be NP-hard already when $k=0$. We strengthen this result by showing that the problem remains NP-hard even for graphs of bounded diameter, and for graphs of bounded vertex degree. These computational lower bounds naturally raise the question about which structural parameters can lead to tractable parameterizations of the problem. Our main result is a fixed-parameter tractable algorithm parameterized by treewidth.

The conjoining of dynamical systems and deep learning has become a topic of great interest. In particular, neural differential equations (NDEs) demonstrate that neural networks and differential equation are two sides of the same coin. Traditional parameterised differential equations are a special case. Many popular neural network architectures, such as residual networks and recurrent networks, are discretisations. NDEs are suitable for tackling generative problems, dynamical systems, and time series (particularly in physics, finance, ...) and are thus of interest to both modern machine learning and traditional mathematical modelling. NDEs offer high-capacity function approximation, strong priors on model space, the ability to handle irregular data, memory efficiency, and a wealth of available theory on both sides. This doctoral thesis provides an in-depth survey of the field. Topics include: neural ordinary differential equations (e.g. for hybrid neural/mechanistic modelling of physical systems); neural controlled differential equations (e.g. for learning functions of irregular time series); and neural stochastic differential equations (e.g. to produce generative models capable of representing complex stochastic dynamics, or sampling from complex high-dimensional distributions). Further topics include: numerical methods for NDEs (e.g. reversible differential equations solvers, backpropagation through differential equations, Brownian reconstruction); symbolic regression for dynamical systems (e.g. via regularised evolution); and deep implicit models (e.g. deep equilibrium models, differentiable optimisation). We anticipate this thesis will be of interest to anyone interested in the marriage of deep learning with dynamical systems, and hope it will provide a useful reference for the current state of the art.

Link prediction is a very fundamental task on graphs. Inspired by traditional path-based methods, in this paper we propose a general and flexible representation learning framework based on paths for link prediction. Specifically, we define the representation of a pair of nodes as the generalized sum of all path representations, with each path representation as the generalized product of the edge representations in the path. Motivated by the Bellman-Ford algorithm for solving the shortest path problem, we show that the proposed path formulation can be efficiently solved by the generalized Bellman-Ford algorithm. To further improve the capacity of the path formulation, we propose the Neural Bellman-Ford Network (NBFNet), a general graph neural network framework that solves the path formulation with learned operators in the generalized Bellman-Ford algorithm. The NBFNet parameterizes the generalized Bellman-Ford algorithm with 3 neural components, namely INDICATOR, MESSAGE and AGGREGATE functions, which corresponds to the boundary condition, multiplication operator, and summation operator respectively. The NBFNet is very general, covers many traditional path-based methods, and can be applied to both homogeneous graphs and multi-relational graphs (e.g., knowledge graphs) in both transductive and inductive settings. Experiments on both homogeneous graphs and knowledge graphs show that the proposed NBFNet outperforms existing methods by a large margin in both transductive and inductive settings, achieving new state-of-the-art results.

Label Propagation (LPA) and Graph Convolutional Neural Networks (GCN) are both message passing algorithms on graphs. Both solve the task of node classification but LPA propagates node label information across the edges of the graph, while GCN propagates and transforms node feature information. However, while conceptually similar, theoretical relation between LPA and GCN has not yet been investigated. Here we study the relationship between LPA and GCN in terms of two aspects: (1) feature/label smoothing where we analyze how the feature/label of one node is spread over its neighbors; And, (2) feature/label influence of how much the initial feature/label of one node influences the final feature/label of another node. Based on our theoretical analysis, we propose an end-to-end model that unifies GCN and LPA for node classification. In our unified model, edge weights are learnable, and the LPA serves as regularization to assist the GCN in learning proper edge weights that lead to improved classification performance. Our model can also be seen as learning attention weights based on node labels, which is more task-oriented than existing feature-based attention models. In a number of experiments on real-world graphs, our model shows superiority over state-of-the-art GCN-based methods in terms of node classification accuracy.

Dynamic programming (DP) solves a variety of structured combinatorial problems by iteratively breaking them down into smaller subproblems. In spite of their versatility, DP algorithms are usually non-differentiable, which hampers their use as a layer in neural networks trained by backpropagation. To address this issue, we propose to smooth the max operator in the dynamic programming recursion, using a strongly convex regularizer. This allows to relax both the optimal value and solution of the original combinatorial problem, and turns a broad class of DP algorithms into differentiable operators. Theoretically, we provide a new probabilistic perspective on backpropagating through these DP operators, and relate them to inference in graphical models. We derive two particular instantiations of our framework, a smoothed Viterbi algorithm for sequence prediction and a smoothed DTW algorithm for time-series alignment. We showcase these instantiations on two structured prediction tasks and on structured and sparse attention for neural machine translation.