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Elliptic interface problems whose solutions are $C^0$ continuous have been well studied over the past two decades. The well-known numerical methods include the strongly stable generalized finite element method (SGFEM) and immersed FEM (IFEM). In this paper, we study numerically a larger class of elliptic interface problems where their solutions are discontinuous. A direct application of these existing methods fails immediately as the approximate solution is in a larger space that covers discontinuous functions. We propose a class of high-order enriched unfitted FEMs to solve these problems with implicit or Robin-type interface jump conditions. We design new enrichment functions that capture the imposed discontinuity of the solution while keeping the condition number from fast growth. A linear enriched method in 1D was recently developed using one enrichment function and we generalized it to an arbitrary degree using two simple discontinuous one-sided enrichment functions. The natural tensor product extension to the 2D case is demonstrated. Optimal order convergence in the $L^2$ and broken $H^1$-norms are established. We also establish superconvergence at all discretization nodes (including exact nodal values in special cases). Numerical examples are provided to confirm the theory. Finally, to prove the efficiency of the method for practical problems, the enriched linear, quadratic, and cubic elements are applied to a multi-layer wall model for drug-eluting stents in which zero-flux jump conditions and implicit concentration interface conditions are both present.

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We present high-order, finite element-based Second Moment Methods (SMMs) for solving radiation transport problems in two spatial dimensions. We leverage the close connection between the Variable Eddington Factor (VEF) method and SMM to convert existing discretizations of the VEF moment system to discretizations of the SMM moment system. The moment discretizations are coupled to a high-order Discontinuous Galerkin discretization of the Discrete Ordinates transport equations. We show that the resulting methods achieve high-order accuracy on high-order (curved) meshes, preserve the thick diffusion limit, and are effective on a challenging multi-material problem both in outer fixed-point iterations and in inner preconditioned iterative solver iterations for the discrete moment systems. We also present parallel scaling results and provide direct comparisons to the VEF algorithms the SMM algorithms were derived from.

Classic algorithms and machine learning systems like neural networks are both abundant in everyday life. While classic computer science algorithms are suitable for precise execution of exactly defined tasks such as finding the shortest path in a large graph, neural networks allow learning from data to predict the most likely answer in more complex tasks such as image classification, which cannot be reduced to an exact algorithm. To get the best of both worlds, this thesis explores combining both concepts leading to more robust, better performing, more interpretable, more computationally efficient, and more data efficient architectures. The thesis formalizes the idea of algorithmic supervision, which allows a neural network to learn from or in conjunction with an algorithm. When integrating an algorithm into a neural architecture, it is important that the algorithm is differentiable such that the architecture can be trained end-to-end and gradients can be propagated back through the algorithm in a meaningful way. To make algorithms differentiable, this thesis proposes a general method for continuously relaxing algorithms by perturbing variables and approximating the expectation value in closed form, i.e., without sampling. In addition, this thesis proposes differentiable algorithms, such as differentiable sorting networks, differentiable renderers, and differentiable logic gate networks. Finally, this thesis presents alternative training strategies for learning with algorithms.

Automated Driving Systems (ADS) have made great achievements in recent years thanks to the efforts from both academia and industry. A typical ADS is composed of multiple modules, including sensing, perception, planning and control, which brings together the latest advances in multiple domains. Despite these achievements, safety assurance of the systems is still of great significance, since the unsafe behavior of ADS can bring catastrophic consequences and unacceptable economic and social losses. Testing is an important approach to system validation for the deployment in practice; in the context of ADS, it is extremely challenging, due to the system complexity and multidisciplinarity. There has been a great deal of literature that focuses on the testing of ADS, and a number of surveys have also emerged to summarize the technical advances. However, most of these surveys focus on the system-level testing that is performed within software simulators, and thereby ignore the distinct features of individual modules. In this paper, we provide a comprehensive survey on the existing ADS testing literature, which takes into account both module-level and system-level testing. Specifically, we make the following contributions: (1) we build a threat model that reveals the potential safety threats for each module of an ADS; (2) we survey the module-level testing techniques for ADS and highlight the technical differences affected by the properties of the modules; (3) we also survey the system-level testing techniques, but we focus on empirical studies that take a bird's-eye view on the system, the problems due to the collaborations between modules, and the gaps between ADS testing in simulators and real world; (4) we identify the challenges and opportunities in ADS testing, which facilitates the future research in this field.

When is heterogeneity in the composition of an autonomous robotic team beneficial and when is it detrimental? We investigate and answer this question in the context of a minimally viable model that examines the role of heterogeneous speeds in perimeter defense problems, where defenders share a total allocated speed budget. We consider two distinct problem settings and develop strategies based on dynamic programming and on local interaction rules. We present a theoretical analysis of both approaches and our results are extensively validated using simulations. Interestingly, our results demonstrate that the viability of heterogeneous teams depends on the amount of information available to the defenders. Moreover, our results suggest a universality property: across a wide range of problem parameters the optimal ratio of the speeds of the defenders remains nearly constant.

Recommender system is one of the most important information services on today's Internet. Recently, graph neural networks have become the new state-of-the-art approach of recommender systems. In this survey, we conduct a comprehensive review of the literature in graph neural network-based recommender systems. We first introduce the background and the history of the development of both recommender systems and graph neural networks. For recommender systems, in general, there are four aspects for categorizing existing works: stage, scenario, objective, and application. For graph neural networks, the existing methods consist of two categories, spectral models and spatial ones. We then discuss the motivation of applying graph neural networks into recommender systems, mainly consisting of the high-order connectivity, the structural property of data, and the enhanced supervision signal. We then systematically analyze the challenges in graph construction, embedding propagation/aggregation, model optimization, and computation efficiency. Afterward and primarily, we provide a comprehensive overview of a multitude of existing works of graph neural network-based recommender systems, following the taxonomy above. Finally, we raise discussions on the open problems and promising future directions of this area. We summarize the representative papers along with their codes repositories in //github.com/tsinghua-fib-lab/GNN-Recommender-Systems.

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.

Non-convex optimization is ubiquitous in modern machine learning. Researchers devise non-convex objective functions and optimize them using off-the-shelf optimizers such as stochastic gradient descent and its variants, which leverage the local geometry and update iteratively. Even though solving non-convex functions is NP-hard in the worst case, the optimization quality in practice is often not an issue -- optimizers are largely believed to find approximate global minima. Researchers hypothesize a unified explanation for this intriguing phenomenon: most of the local minima of the practically-used objectives are approximately global minima. We rigorously formalize it for concrete instances of machine learning problems.

Over the past few years, we have seen fundamental breakthroughs in core problems in machine learning, largely driven by advances in deep neural networks. At the same time, the amount of data collected in a wide array of scientific domains is dramatically increasing in both size and complexity. Taken together, this suggests many exciting opportunities for deep learning applications in scientific settings. But a significant challenge to this is simply knowing where to start. The sheer breadth and diversity of different deep learning techniques makes it difficult to determine what scientific problems might be most amenable to these methods, or which specific combination of methods might offer the most promising first approach. In this survey, we focus on addressing this central issue, providing an overview of many widely used deep learning models, spanning visual, sequential and graph structured data, associated tasks and different training methods, along with techniques to use deep learning with less data and better interpret these complex models --- two central considerations for many scientific use cases. We also include overviews of the full design process, implementation tips, and links to a plethora of tutorials, research summaries and open-sourced deep learning pipelines and pretrained models, developed by the community. We hope that this survey will help accelerate the use of deep learning across different scientific domains.

In this paper, we propose a conceptually simple and geometrically interpretable objective function, i.e. additive margin Softmax (AM-Softmax), for deep face verification. In general, the face verification task can be viewed as a metric learning problem, so learning large-margin face features whose intra-class variation is small and inter-class difference is large is of great importance in order to achieve good performance. Recently, Large-margin Softmax and Angular Softmax have been proposed to incorporate the angular margin in a multiplicative manner. In this work, we introduce a novel additive angular margin for the Softmax loss, which is intuitively appealing and more interpretable than the existing works. We also emphasize and discuss the importance of feature normalization in the paper. Most importantly, our experiments on LFW BLUFR and MegaFace show that our additive margin softmax loss consistently performs better than the current state-of-the-art methods using the same network architecture and training dataset. Our code has also been made available at //github.com/happynear/AMSoftmax

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