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We consider the problem of iteratively solving large and sparse double saddle-point systems arising from the stationary Stokes-Darcy equations in two dimensions, discretized by the Marker-and-Cell (MAC) finite difference method. We analyze the eigenvalue distribution of a few ideal block preconditioners. We then derive practical preconditioners that are based on approximations of Schur complements that arise in a block decomposition of the double saddle-point matrix. We show that including the interface conditions in the preconditioners is key in the pursuit of scalability. Numerical results show good convergence behavior of our preconditioned GMRES solver and demonstrate robustness of the proposed preconditioner with respect to the physical parameters of the problem.

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We propose a collocation method based on multivariate polynomial splines over triangulation or tetrahedralization for the numerical solution of partial differential equations. We start with a detailed explanation of the method for the Poisson equation and then extend the study to the second-order elliptic PDE in non-divergence form. We shall show that the numerical solution can approximate the exact PDE solution very well. Then we present a large amount of numerical experimental results to demonstrate the performance of the method over the 2D and 3D settings. In addition, we present a comparison with the existing multivariate spline methods in \cite{ALW06} and \cite{LW17} to show that the new method produces a similar and sometimes more accurate approximation in a more efficient fashion.

Data assimilation algorithms combine information from observations and prior model information to obtain the most likely state of a dynamical system. The linearised weak-constraint four-dimensional variational assimilation problem can be reformulated as a saddle point problem, which admits more scope for preconditioners than the primal form. In this paper we design new terms which can be used within existing preconditioners, such as block diagonal and constraint-type preconditioners. Our novel preconditioning approaches: (i) incorporate model information whilst guaranteeing parallelism, and (ii) are designed to target correlated observation error covariance matrices. To our knowledge (i) has not previously been considered for data assimilation problems. We develop new theory demonstrating the effectiveness of the new preconditioners within Krylov subspace methods. Linear and non-linear numerical experiments reveal that our new approach leads to faster convergence than existing state-of-the-art preconditioners for a broader range of problems than indicated by the theory alone. We present a range of numerical experiments performed in serial, with further improvements expected if the highly parallelisable nature of the preconditioners is exploited.

Recently, graph neural networks have been gaining a lot of attention to simulate dynamical systems due to their inductive nature leading to zero-shot generalizability. Similarly, physics-informed inductive biases in deep-learning frameworks have been shown to give superior performance in learning the dynamics of physical systems. There is a growing volume of literature that attempts to combine these two approaches. Here, we evaluate the performance of thirteen different graph neural networks, namely, Hamiltonian and Lagrangian graph neural networks, graph neural ODE, and their variants with explicit constraints and different architectures. We briefly explain the theoretical formulation highlighting the similarities and differences in the inductive biases and graph architecture of these systems. We evaluate these models on spring, pendulum, gravitational, and 3D deformable solid systems to compare the performance in terms of rollout error, conserved quantities such as energy and momentum, and generalizability to unseen system sizes. Our study demonstrates that GNNs with additional inductive biases, such as explicit constraints and decoupling of kinetic and potential energies, exhibit significantly enhanced performance. Further, all the physics-informed GNNs exhibit zero-shot generalizability to system sizes an order of magnitude larger than the training system, thus providing a promising route to simulate large-scale realistic systems.

The cyber-threat landscape has evolved tremendously in recent years, with new threat variants emerging daily, and large-scale coordinated campaigns becoming more prevalent. In this study, we propose CELEST (CollaborativE LEarning for Scalable Threat detection), a federated machine learning framework for global threat detection over HTTP, which is one of the most commonly used protocols for malware dissemination and communication. CELEST leverages federated learning in order to collaboratively train a global model across multiple clients who keep their data locally, thus providing increased privacy and confidentiality assurances. Through a novel active learning component integrated with the federated learning technique, our system continuously discovers and learns the behavior of new, evolving, and globally-coordinated cyber threats. We show that CELEST is able to expose attacks that are largely invisible to individual organizations. For instance, in one challenging attack scenario with data exfiltration malware, the global model achieves a three-fold increase in Precision-Recall AUC compared to the local model. We deploy CELEST on two university networks and show that it is able to detect the malicious HTTP communication with high precision and low false positive rates. Furthermore, during its deployment, CELEST detected a set of previously unknown 42 malicious URLs and 20 malicious domains in one day, which were confirmed to be malicious by VirusTotal.

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.

We describe ACE0, a lightweight platform for evaluating the suitability and viability of AI methods for behaviour discovery in multiagent simulations. Specifically, ACE0 was designed to explore AI methods for multi-agent simulations used in operations research studies related to new technologies such as autonomous aircraft. Simulation environments used in production are often high-fidelity, complex, require significant domain knowledge and as a result have high R&D costs. Minimal and lightweight simulation environments can help researchers and engineers evaluate the viability of new AI technologies for behaviour discovery in a more agile and potentially cost effective manner. In this paper we describe the motivation for the development of ACE0.We provide a technical overview of the system architecture, describe a case study of behaviour discovery in the aerospace domain, and provide a qualitative evaluation of the system. The evaluation includes a brief description of collaborative research projects with academic partners, exploring different AI behaviour discovery methods.

It has been a long time that computer architecture and systems are optimized to enable efficient execution of machine learning (ML) algorithms or models. Now, it is time to reconsider the relationship between ML and systems, and let ML transform the way that computer architecture and systems are designed. This embraces a twofold meaning: the improvement of designers' productivity, and the completion of the virtuous cycle. In this paper, we present a comprehensive review of work that applies ML for system design, which can be grouped into two major categories, ML-based modelling that involves predictions of performance metrics or some other criteria of interest, and ML-based design methodology that directly leverages ML as the design tool. For ML-based modelling, we discuss existing studies based on their target level of system, ranging from the circuit level to the architecture/system level. For ML-based design methodology, we follow a bottom-up path to review current work, with a scope of (micro-)architecture design (memory, branch prediction, NoC), coordination between architecture/system and workload (resource allocation and management, data center management, and security), compiler, and design automation. We further provide a future vision of opportunities and potential directions, and envision that applying ML for computer architecture and systems would thrive in the community.

Graph Neural Networks (GNNs) are information processing architectures for signals supported on graphs. They are presented here as generalizations of convolutional neural networks (CNNs) in which individual layers contain banks of graph convolutional filters instead of banks of classical convolutional filters. Otherwise, GNNs operate as CNNs. Filters are composed with pointwise nonlinearities and stacked in layers. It is shown that GNN architectures exhibit equivariance to permutation and stability to graph deformations. These properties provide a measure of explanation respecting the good performance of GNNs that can be observed empirically. It is also shown that if graphs converge to a limit object, a graphon, GNNs converge to a corresponding limit object, a graphon neural network. This convergence justifies the transferability of GNNs across networks with different number of nodes.

Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such a graph-structure is available. In practice, however, real-world graphs are often noisy and incomplete or might not be available at all. With this work, we propose to jointly learn the graph structure and the parameters of graph convolutional networks (GCNs) by approximately solving a bilevel program that learns a discrete probability distribution on the edges of the graph. This allows one to apply GCNs not only in scenarios where the given graph is incomplete or corrupted but also in those where a graph is not available. We conduct a series of experiments that analyze the behavior of the proposed method and demonstrate that it outperforms related methods by a significant margin.

Deep Convolutional Neural Networks (CNNs) are a special type of Neural Networks, which have shown state-of-the-art results on various competitive benchmarks. The powerful learning ability of deep CNN is largely achieved with the use of multiple non-linear feature extraction stages that can automatically learn hierarchical representation from the data. Availability of a large amount of data and improvements in the hardware processing units have accelerated the research in CNNs and recently very interesting deep CNN architectures are reported. The recent race in deep CNN architectures for achieving high performance on the challenging benchmarks has shown that the innovative architectural ideas, as well as parameter optimization, can improve the CNN performance on various vision-related tasks. In this regard, different ideas in the CNN design have been explored such as use of different activation and loss functions, parameter optimization, regularization, and restructuring of processing units. However, the major improvement in representational capacity is achieved by the restructuring of the processing units. Especially, the idea of using a block as a structural unit instead of a layer is gaining substantial appreciation. This survey thus focuses on the intrinsic taxonomy present in the recently reported CNN architectures and consequently, classifies the recent innovations in CNN architectures into seven different categories. These seven categories are based on spatial exploitation, depth, multi-path, width, feature map exploitation, channel boosting and attention. Additionally, it covers the elementary understanding of the CNN components and sheds light on the current challenges and applications of CNNs.

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