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Graph Neural Networks (GNNs) have been widely used for the representation learning of various structured graph data. While promising, most existing GNNs oversimplified the complexity and diversity of the edges in the graph, and thus inefficient to cope with ubiquitous heterogeneous graphs, which are typically in the form of multi-relational graph representations. In this paper, we propose RioGNN, a novel Reinforced, recursive and flexible neighborhood selection guided multi-relational Graph Neural Network architecture, to navigate complexity of neural network structures whilst maintaining relation-dependent representations. We first construct a multi-relational graph, according to the practical task, to reflect the heterogeneity of nodes, edges, attributes and labels. To avoid the embedding over-assimilation among different types of nodes, we employ a label-aware neural similarity measure to ascertain the most similar neighbors based on node attributes. A reinforced relation-aware neighbor selection mechanism is developed to choose the most similar neighbors of a targeting node within a relation before aggregating all neighborhood information from different relations to obtain the eventual node embedding. Particularly, to improve the efficiency of neighbor selecting, we propose a new recursive and scalable reinforcement learning framework with estimable depth and width for different scales of multi-relational graphs. RioGNN can learn more discriminative node embedding with enhanced explainability due to the recognition of individual importance of each relation via the filtering threshold mechanism. Comprehensive experiments on real-world graph data and practical tasks demonstrate the advancements of effectiveness, efficiency and the model explainability, as opposed to other comparative GNN models.

Graph Neural Networks (GNNs) have been studied from the lens of expressive power and generalization. However, their optimization properties are less well understood. We take the first step towards analyzing GNN training by studying the gradient dynamics of GNNs. First, we analyze linearized GNNs and prove that despite the non-convexity of training, convergence to a global minimum at a linear rate is guaranteed under mild assumptions that we validate on real-world graphs. Second, we study what may affect the GNNs' training speed. Our results show that the training of GNNs is implicitly accelerated by skip connections, more depth, and/or a good label distribution. Empirical results confirm that our theoretical results for linearized GNNs align with the training behavior of nonlinear GNNs. Our results provide the first theoretical support for the success of GNNs with skip connections in terms of optimization, and suggest that deep GNNs with skip connections would be promising in practice.

We study the problem of learning in the stochastic shortest path (SSP) setting, where an agent seeks to minimize the expected cost accumulated before reaching a goal state. We design a novel model-based algorithm EB-SSP that carefully skews the empirical transitions and perturbs the empirical costs with an exploration bonus to guarantee both optimism and convergence of the associated value iteration scheme. We prove that EB-SSP achieves the minimax regret rate $\widetilde{O}(B_{\star} \sqrt{S A K})$, where $K$ is the number of episodes, $S$ is the number of states, $A$ is the number of actions and $B_{\star}$ bounds the expected cumulative cost of the optimal policy from any state, thus closing the gap with the lower bound. Interestingly, EB-SSP obtains this result while being parameter-free, i.e., it does not require any prior knowledge of $B_{\star}$, nor of $T_{\star}$ which bounds the expected time-to-goal of the optimal policy from any state. Furthermore, we illustrate various cases (e.g., positive costs, or general costs when an order-accurate estimate of $T_{\star}$ is available) where the regret only contains a logarithmic dependence on $T_{\star}$, thus yielding the first horizon-free regret bound beyond the finite-horizon MDP setting.

We study how neural networks trained by gradient descent extrapolate, i.e., what they learn outside the support of the training distribution. Previous works report mixed empirical results when extrapolating with neural networks: while feedforward neural networks, a.k.a. multilayer perceptrons (MLPs), do not extrapolate well in certain simple tasks, Graph Neural Networks (GNNs), a structured network with MLP modules, have shown some success in more complex tasks. Working towards a theoretical explanation, we identify conditions under which MLPs and GNNs extrapolate well. First, we quantify the observation that ReLU MLPs quickly converge to linear functions along any direction from the origin, which implies that ReLU MLPs do not extrapolate most nonlinear functions. But, they can provably learn a linear target function when the training distribution is sufficiently diverse. Second, in connection to analyzing the successes and limitations of GNNs, these results suggest a hypothesis for which we provide theoretical and empirical evidence: the success of GNNs in extrapolating algorithmic tasks to new data (e.g., larger graphs or edge weights) relies on encoding task-specific non-linearities in the architecture or features. Our theoretical analysis builds on a connection of over-parameterized networks to the neural tangent kernel. Empirically, our theory holds across different training settings.

We address the question of characterizing and finding optimal representations for supervised learning. Traditionally, this question has been tackled using the Information Bottleneck, which compresses the inputs while retaining information about the targets, in a decoder-agnostic fashion. In machine learning, however, our goal is not compression but rather generalization, which is intimately linked to the predictive family or decoder of interest (e.g. linear classifier). We propose the Decodable Information Bottleneck (DIB) that considers information retention and compression from the perspective of the desired predictive family. As a result, DIB gives rise to representations that are optimal in terms of expected test performance and can be estimated with guarantees. Empirically, we show that the framework can be used to enforce a small generalization gap on downstream classifiers and to predict the generalization ability of neural networks.

The problem of Approximate Nearest Neighbor (ANN) search is fundamental in computer science and has benefited from significant progress in the past couple of decades. However, most work has been devoted to pointsets whereas complex shapes have not been sufficiently treated. Here, we focus on distance functions between discretized curves in Euclidean space: they appear in a wide range of applications, from road segments to time-series in general dimension. For $\ell_p$-products of Euclidean metrics, for any $p$, we design simple and efficient data structures for ANN, based on randomized projections, which are of independent interest. They serve to solve proximity problems under a notion of distance between discretized curves, which generalizes both discrete Fr\'echet and Dynamic Time Warping distances. These are the most popular and practical approaches to comparing such curves. We offer the first data structures and query algorithms for ANN with arbitrarily good approximation factor, at the expense of increasing space usage and preprocessing time over existing methods. Query time complexity is comparable or significantly improved by our algorithms, our algorithm is especially efficient when the length of the curves is bounded.

Incompleteness is a common problem for existing knowledge graphs (KGs), and the completion of KG which aims to predict links between entities is challenging. Most existing KG completion methods only consider the direct relation between nodes and ignore the relation paths which contain useful information for link prediction. Recently, a few methods take relation paths into consideration but pay less attention to the order of relations in paths which is important for reasoning. In addition, these path-based models always ignore nonlinear contributions of path features for link prediction. To solve these problems, we propose a novel KG completion method named OPTransE. Instead of embedding both entities of a relation into the same latent space as in previous methods, we project the head entity and the tail entity of each relation into different spaces to guarantee the order of relations in the path. Meanwhile, we adopt a pooling strategy to extract nonlinear and complex features of different paths to further improve the performance of link prediction. Experimental results on two benchmark datasets show that the proposed model OPTransE performs better than state-of-the-art methods.

Entity alignment is a viable means for integrating heterogeneous knowledge among different knowledge graphs (KGs). Recent developments in the field often take an embedding-based approach to model the structural information of KGs so that entity alignment can be easily performed in the embedding space. However, most existing works do not explicitly utilize useful relation representations to assist in entity alignment, which, as we will show in the paper, is a simple yet effective way for improving entity alignment. This paper presents a novel joint learning framework for entity alignment. At the core of our approach is a Graph Convolutional Network (GCN) based framework for learning both entity and relation representations. Rather than relying on pre-aligned relation seeds to learn relation representations, we first approximate them using entity embeddings learned by the GCN. We then incorporate the relation approximation into entities to iteratively learn better representations for both. Experiments performed on three real-world cross-lingual datasets show that our approach substantially outperforms state-of-the-art entity alignment methods.

We propose a new method of estimation in topic models, that is not a variation on the existing simplex finding algorithms, and that estimates the number of topics K from the observed data. We derive new finite sample minimax lower bounds for the estimation of A, as well as new upper bounds for our proposed estimator. We describe the scenarios where our estimator is minimax adaptive. Our finite sample analysis is valid for any number of documents (n), individual document length (N_i), dictionary size (p) and number of topics (K), and both p and K are allowed to increase with n, a situation not handled well by previous analyses. We complement our theoretical results with a detailed simulation study. We illustrate that the new algorithm is faster and more accurate than the current ones, although we start out with a computational and theoretical disadvantage of not knowing the correct number of topics K, while we provide the competing methods with the correct value in our simulations.

We consider the task of learning the parameters of a {\em single} component of a mixture model, for the case when we are given {\em side information} about that component, we call this the "search problem" in mixture models. We would like to solve this with computational and sample complexity lower than solving the overall original problem, where one learns parameters of all components. Our main contributions are the development of a simple but general model for the notion of side information, and a corresponding simple matrix-based algorithm for solving the search problem in this general setting. We then specialize this model and algorithm to four common scenarios: Gaussian mixture models, LDA topic models, subspace clustering, and mixed linear regression. For each one of these we show that if (and only if) the side information is informative, we obtain parameter estimates with greater accuracy, and also improved computation complexity than existing moment based mixture model algorithms (e.g. tensor methods). We also illustrate several natural ways one can obtain such side information, for specific problem instances. Our experiments on real data sets (NY Times, Yelp, BSDS500) further demonstrate the practicality of our algorithms showing significant improvement in runtime and accuracy.