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Many numerical methods for evaluating matrix functions can be naturally viewed as computational graphs. Rephrasing these methods as directed acyclic graphs (DAGs) is a particularly effective approach to study existing techniques, improve them, and eventually derive new ones. The accuracy of these matrix techniques can be characterized by the accuracy of their scalar counterparts, thus designing algorithms for matrix functions can be regarded as a scalar-valued optimization problem. The derivatives needed during the optimization can be calculated automatically by exploiting the structure of the DAG, in a fashion analogous to backpropagation. This paper describes GraphMatFun.jl, a Julia package that offers the means to generate and manipulate computational graphs, optimize their coefficients, and generate Julia, MATLAB, and C code to evaluate them efficiently at a matrix argument. The software also provides tools to estimate the accuracy of a graph-based algorithm and thus obtain numerically reliable methods. For the exponential, for example, using a particular form (degree-optimal) of polynomials produces implementations that in many cases are cheaper, in terms of computational cost, than the Pad\'e-based techniques typically used in mathematical software. The optimized graphs and the corresponding generated code are available online.

We develop a theory to measure the variance and covariance of probability distributions defined on the nodes of a graph, which takes into account the distance between nodes. Our approach generalizes the usual (co)variance to the setting of weighted graphs and retains many of its intuitive and desired properties. Interestingly, we find that a number of famous concepts in graph theory and network science can be reinterpreted in this setting as variances and covariances of particular distributions. As a particular application, we define the maximum variance problem on graphs with respect to the effective resistance distance, and characterize the solutions to this problem both numerically and theoretically. We show how the maximum variance distribution is concentrated on the boundary of the graph, and illustrate this in the case of random geometric graphs. Our theoretical results are supported by a number of experiments on a network of mathematical concepts, where we use the variance and covariance as analytical tools to study the (co-)occurrence of concepts in scientific papers with respect to the (network) relations between these concepts.

In distributed differential privacy, the parties perform analysis over their joint data while preserving the privacy for both datasets. Interestingly, for a few fundamental two-party functions such as inner product and Hamming distance, the accuracy of the distributed solution lags way behind what is achievable in the client-server setting. McGregor, Mironov, Pitassi, Reingold, Talwar, and Vadhan [FOCS '10] proved that this gap is inherent, showing upper bounds on the accuracy of (any) distributed solution for these functions. These limitations can be bypassed when settling for computational differential privacy, where the data is differentially private only in the eyes of a computationally bounded observer, using public-key cryptography primitives. We prove that the use of public-key cryptography is necessary for bypassing the limitation of McGregor et al., showing that a non-trivial solution for the inner-product, or the Hamming distance, implies the existence of a key-agreement protocol. Our bound implies a combinatorial proof for the fact that non-Boolean inner product of independent (strong) Santha-Vazirani sources is a good condenser. We obtain our main result by showing that the inner-product of a (single, strong) SV source with a uniformly random seed is a good condenser, even when the seed and source are dependent.

One of the fundamental problems in Artificial Intelligence is to perform complex multi-hop logical reasoning over the facts captured by a knowledge graph (KG). This problem is challenging, because KGs can be massive and incomplete. Recent approaches embed KG entities in a low dimensional space and then use these embeddings to find the answer entities. However, it has been an outstanding challenge of how to handle arbitrary first-order logic (FOL) queries as present methods are limited to only a subset of FOL operators. In particular, the negation operator is not supported. An additional limitation of present methods is also that they cannot naturally model uncertainty. Here, we present BetaE, a probabilistic embedding framework for answering arbitrary FOL queries over KGs. BetaE is the first method that can handle a complete set of first-order logical operations: conjunction ($\wedge$), disjunction ($\vee$), and negation ($\neg$). A key insight of BetaE is to use probabilistic distributions with bounded support, specifically the Beta distribution, and embed queries/entities as distributions, which as a consequence allows us to also faithfully model uncertainty. Logical operations are performed in the embedding space by neural operators over the probabilistic embeddings. We demonstrate the performance of BetaE on answering arbitrary FOL queries on three large, incomplete KGs. While being more general, BetaE also increases relative performance by up to 25.4% over the current state-of-the-art KG reasoning methods that can only handle conjunctive queries without negation.

In recent years, knowledge graph embedding becomes a pretty hot research topic of artificial intelligence and plays increasingly vital roles in various downstream applications, such as recommendation and question answering. However, existing methods for knowledge graph embedding can not make a proper trade-off between the model complexity and the model expressiveness, which makes them still far from satisfactory. To mitigate this problem, we propose a lightweight modeling framework that can achieve highly competitive relational expressiveness without increasing the model complexity. Our framework focuses on the design of scoring functions and highlights two critical characteristics: 1) facilitating sufficient feature interactions; 2) preserving both symmetry and antisymmetry properties of relations. It is noteworthy that owing to the general and elegant design of scoring functions, our framework can incorporate many famous existing methods as special cases. Moreover, extensive experiments on public benchmarks demonstrate the efficiency and effectiveness of our framework. Source codes and data can be found at \url{//github.com/Wentao-Xu/SEEK}.

The focus of Part I of this monograph has been on both the fundamental properties, graph topologies, and spectral representations of graphs. Part II embarks on these concepts to address the algorithmic and practical issues centered round data/signal processing on graphs, that is, the focus is on the analysis and estimation of both deterministic and random data on graphs. The fundamental ideas related to graph signals are introduced through a simple and intuitive, yet illustrative and general enough case study of multisensor temperature field estimation. The concept of systems on graph is defined using graph signal shift operators, which generalize the corresponding principles from traditional learning systems. At the core of the spectral domain representation of graph signals and systems is the Graph Discrete Fourier Transform (GDFT). The spectral domain representations are then used as the basis to introduce graph signal filtering concepts and address their design, including Chebyshev polynomial approximation series. Ideas related to the sampling of graph signals are presented and further linked with compressive sensing. Localized graph signal analysis in the joint vertex-spectral domain is referred to as the vertex-frequency analysis, since it can be considered as an extension of classical time-frequency analysis to the graph domain of a signal. Important topics related to the local graph Fourier transform (LGFT) are covered, together with its various forms including the graph spectral and vertex domain windows and the inversion conditions and relations. A link between the LGFT with spectral varying window and the spectral graph wavelet transform (SGWT) is also established. Realizations of the LGFT and SGWT using polynomial (Chebyshev) approximations of the spectral functions are further considered. Finally, energy versions of the vertex-frequency representations are introduced.

Real-world applications often combine learning and optimization problems on graphs. For instance, our objective may be to cluster the graph in order to detect meaningful communities (or solve other common graph optimization problems such as facility location, maxcut, and so on). However, graphs or related attributes are often only partially observed, introducing learning problems such as link prediction which must be solved prior to optimization. We propose an approach to integrate a differentiable proxy for common graph optimization problems into training of machine learning models for tasks such as link prediction. This allows the model to focus specifically on the downstream task that its predictions will be used for. Experimental results show that our end-to-end system obtains better performance on example optimization tasks than can be obtained by combining state of the art link prediction methods with expert-designed graph optimization algorithms.

Graph structured data are abundant in the real world. Among different graph types, directed acyclic graphs (DAGs) are of particular interest to machine learning researchers, as many machine learning models are realized as computations on DAGs, including neural networks and Bayesian networks. In this paper, we study deep generative models for DAGs, and propose a novel DAG variational autoencoder (D-VAE). To encode DAGs into the latent space, we leverage graph neural networks. We propose an asynchronous message passing scheme that allows encoding the computations on DAGs, rather than using existing simultaneous message passing schemes to encode local graph structures. We demonstrate the effectiveness of our proposed D-VAE through two tasks: neural architecture search and Bayesian network structure learning. Experiments show that our model not only generates novel and valid DAGs, but also produces a smooth latent space that facilitates searching for DAGs with better performance through Bayesian optimization.

A visual-relational knowledge graph (KG) is a multi-relational graph whose entities are associated with images. We introduce ImageGraph, a KG with 1,330 relation types, 14,870 entities, and 829,931 images. Visual-relational KGs lead to novel probabilistic query types where images are treated as first-class citizens. Both the prediction of relations between unseen images and multi-relational image retrieval can be formulated as query types in a visual-relational KG. We approach the problem of answering such queries with a novel combination of deep convolutional networks and models for learning knowledge graph embeddings. The resulting models can answer queries such as "How are these two unseen images related to each other?" We also explore a zero-shot learning scenario where an image of an entirely new entity is linked with multiple relations to entities of an existing KG. The multi-relational grounding of unseen entity images into a knowledge graph serves as the description of such an entity. We conduct experiments to demonstrate that the proposed deep architectures in combination with KG embedding objectives can answer the visual-relational queries efficiently and accurately.

Modeling and generating graphs is fundamental for studying networks in biology, engineering, and social sciences. However, modeling complex distributions over graphs and then efficiently sampling from these distributions is challenging due to the non-unique, high-dimensional nature of graphs and the complex, non-local dependencies that exist between edges in a given graph. Here we propose GraphRNN, a deep autoregressive model that addresses the above challenges and approximates any distribution of graphs with minimal assumptions about their structure. GraphRNN learns to generate graphs by training on a representative set of graphs and decomposes the graph generation process into a sequence of node and edge formations, conditioned on the graph structure generated so far. In order to quantitatively evaluate the performance of GraphRNN, we introduce a benchmark suite of datasets, baselines and novel evaluation metrics based on Maximum Mean Discrepancy, which measure distances between sets of graphs. Our experiments show that GraphRNN significantly outperforms all baselines, learning to generate diverse graphs that match the structural characteristics of a target set, while also scaling to graphs 50 times larger than previous deep models.