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Trajectory prediction has been a long-standing problem in intelligent systems like autonomous driving and robot navigation. Models trained on large-scale benchmarks have made significant progress in improving prediction accuracy. However, the importance on efficiency for real-time applications has been less emphasized. This paper proposes an attention-based graph model, named GATraj, which achieves a good balance of prediction accuracy and inference speed. We use attention mechanisms to model the spatial-temporal dynamics of agents, such as pedestrians or vehicles, and a graph convolutional network to model their interactions. Additionally, a Laplacian mixture decoder is implemented to mitigate mode collapse and generate diverse multimodal predictions for each agent. GATraj achieves state-of-the-art prediction performance at a much higher speed when tested on the ETH/UCY datasets for pedestrian trajectories, and good performance at about 100 Hz inference speed when tested on the nuScenes dataset for autonomous driving. We conduct extensive experiments to analyze the probability estimation of the Laplacian mixture decoder and compare it with a Gaussian mixture decoder for predicting different multimodalities. Furthermore, comprehensive ablation studies demonstrate the effectiveness of each proposed module in GATraj. The code is released at //github.com/mengmengliu1998/GATraj.

In multivariate time series analysis, the coherence measures the linear dependency between two-time series at different frequencies. However, real data applications often exhibit nonlinear dependency in the frequency domain. Conventional coherence analysis fails to capture such dependency. The quantile coherence, on the other hand, characterizes nonlinear dependency by defining the coherence at a set of quantile levels based on trigonometric quantile regression. Although quantile coherence is a more powerful tool, its estimation remains challenging due to the high level of noise. This paper introduces a new estimation technique for quantile coherence. The proposed method is semi-parametric, which uses the parametric form of the spectrum of the vector autoregressive (VAR) model as an approximation to the quantile spectral matrix, along with nonparametric smoothing across quantiles. For each fixed quantile level, we obtain the VAR parameters from the quantile periodograms, then, using the Durbin-Levinson algorithm, we calculate the preliminary estimate of quantile coherence using the VAR parameters. Finally, we smooth the preliminary estimate of quantile coherence across quantiles using a nonparametric smoother. Numerical results show that the proposed estimation method outperforms nonparametric methods. We show that quantile coherence-based bivariate time series clustering has advantages over the ordinary VAR coherence. For applications, the identified clusters of financial stocks by quantile coherence with a market benchmark are shown to have an intriguing and more accurate structure of diversified investment portfolios that may be used by investors to make better decisions.

Despite the advances made in visual object recognition, state-of-the-art deep learning models struggle to effectively recognize novel objects in a few-shot setting where only a limited number of examples are provided. Unlike humans who excel at such tasks, these models often fail to leverage known relationships between entities in order to draw conclusions about such objects. In this work, we show that incorporating a symbolic knowledge graph into a state-of-the-art recognition model enables a new approach for effective few-shot classification. In our proposed neuro-symbolic architecture and training methodology, the knowledge graph is augmented with additional relationships extracted from a small set of examples, improving its ability to recognize novel objects by considering the presence of interconnected entities. Unlike existing few-shot classifiers, we show that this enables our model to incorporate not only objects but also abstract concepts and affordances. The existence of the knowledge graph also makes this approach amenable to interpretability through analysis of the relationships contained within it. We empirically show that our approach outperforms current state-of-the-art few-shot multi-label classification methods on the COCO dataset and evaluate the addition of abstract concepts and affordances on the Visual Genome dataset.

The adaptive processing of structured data is a long-standing research topic in machine learning that investigates how to automatically learn a mapping from a structured input to outputs of various nature. Recently, there has been an increasing interest in the adaptive processing of graphs, which led to the development of different neural network-based methodologies. In this thesis, we take a different route and develop a Bayesian Deep Learning framework for graph learning. The dissertation begins with a review of the principles over which most of the methods in the field are built, followed by a study on graph classification reproducibility issues. We then proceed to bridge the basic ideas of deep learning for graphs with the Bayesian world, by building our deep architectures in an incremental fashion. This framework allows us to consider graphs with discrete and continuous edge features, producing unsupervised embeddings rich enough to reach the state of the art on several classification tasks. Our approach is also amenable to a Bayesian nonparametric extension that automatizes the choice of almost all model's hyper-parameters. Two real-world applications demonstrate the efficacy of deep learning for graphs. The first concerns the prediction of information-theoretic quantities for molecular simulations with supervised neural models. After that, we exploit our Bayesian models to solve a malware-classification task while being robust to intra-procedural code obfuscation techniques. We conclude the dissertation with an attempt to blend the best of the neural and Bayesian worlds together. The resulting hybrid model is able to predict multimodal distributions conditioned on input graphs, with the consequent ability to model stochasticity and uncertainty better than most works. Overall, we aim to provide a Bayesian perspective into the articulated research field of deep learning for graphs.

Sampling methods (e.g., node-wise, layer-wise, or subgraph) has become an indispensable strategy to speed up training large-scale Graph Neural Networks (GNNs). However, existing sampling methods are mostly based on the graph structural information and ignore the dynamicity of optimization, which leads to high variance in estimating the stochastic gradients. The high variance issue can be very pronounced in extremely large graphs, where it results in slow convergence and poor generalization. In this paper, we theoretically analyze the variance of sampling methods and show that, due to the composite structure of empirical risk, the variance of any sampling method can be decomposed into \textit{embedding approximation variance} in the forward stage and \textit{stochastic gradient variance} in the backward stage that necessities mitigating both types of variance to obtain faster convergence rate. We propose a decoupled variance reduction strategy that employs (approximate) gradient information to adaptively sample nodes with minimal variance, and explicitly reduces the variance introduced by embedding approximation. We show theoretically and empirically that the proposed method, even with smaller mini-batch sizes, enjoys a faster convergence rate and entails a better generalization compared to the existing methods.

Graph classification aims to perform accurate information extraction and classification over graphstructured data. In the past few years, Graph Neural Networks (GNNs) have achieved satisfactory performance on graph classification tasks. However, most GNNs based methods focus on designing graph convolutional operations and graph pooling operations, overlooking that collecting or labeling graph-structured data is more difficult than grid-based data. We utilize meta-learning for fewshot graph classification to alleviate the scarce of labeled graph samples when training new tasks.More specifically, to boost the learning of graph classification tasks, we leverage GNNs as graph embedding backbone and meta-learning as training paradigm to capture task-specific knowledge rapidly in graph classification tasks and transfer them to new tasks. To enhance the robustness of meta-learner, we designed a novel step controller driven by Reinforcement Learning. The experiments demonstrate that our framework works well compared to baselines.

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.

This paper focuses on two fundamental tasks of graph analysis: community detection and node representation learning, which capture the global and local structures of graphs, respectively. In the current literature, these two tasks are usually independently studied while they are actually highly correlated. We propose a probabilistic generative model called vGraph to learn community membership and node representation collaboratively. Specifically, we assume that each node can be represented as a mixture of communities, and each community is defined as a multinomial distribution over nodes. Both the mixing coefficients and the community distribution are parameterized by the low-dimensional representations of the nodes and communities. We designed an effective variational inference algorithm which regularizes the community membership of neighboring nodes to be similar in the latent space. Experimental results on multiple real-world graphs show that vGraph is very effective in both community detection and node representation learning, outperforming many competitive baselines in both tasks. We show that the framework of vGraph is quite flexible and can be easily extended to detect hierarchical communities.

Meta-learning extracts the common knowledge acquired from learning different tasks and uses it for unseen tasks. It demonstrates a clear advantage on tasks that have insufficient training data, e.g., few-shot learning. In most meta-learning methods, tasks are implicitly related via the shared model or optimizer. In this paper, we show that a meta-learner that explicitly relates tasks on a graph describing the relations of their output dimensions (e.g., classes) can significantly improve the performance of few-shot learning. This type of graph is usually free or cheap to obtain but has rarely been explored in previous works. We study the prototype based few-shot classification, in which a prototype is generated for each class, such that the nearest neighbor search between the prototypes produces an accurate classification. We introduce "Gated Propagation Network (GPN)", which learns to propagate messages between prototypes of different classes on the graph, so that learning the prototype of each class benefits from the data of other related classes. In GPN, an attention mechanism is used for the aggregation of messages from neighboring classes, and a gate is deployed to choose between the aggregated messages and the message from the class itself. GPN is trained on a sequence of tasks from many-shot to few-shot generated by subgraph sampling. During training, it is able to reuse and update previously achieved prototypes from the memory in a life-long learning cycle. In experiments, we change the training-test discrepancy and test task generation settings for thorough evaluations. GPN outperforms recent meta-learning methods on two benchmark datasets in all studied cases.

Graphs, which describe pairwise relations between objects, are essential representations of many real-world data such as social networks. In recent years, graph neural networks, which extend the neural network models to graph data, have attracted increasing attention. Graph neural networks have been applied to advance many different graph related tasks such as reasoning dynamics of the physical system, graph classification, and node classification. Most of the existing graph neural network models have been designed for static graphs, while many real-world graphs are inherently dynamic. For example, social networks are naturally evolving as new users joining and new relations being created. Current graph neural network models cannot utilize the dynamic information in dynamic graphs. However, the dynamic information has been proven to enhance the performance of many graph analytical tasks such as community detection and link prediction. Hence, it is necessary to design dedicated graph neural networks for dynamic graphs. In this paper, we propose DGNN, a new {\bf D}ynamic {\bf G}raph {\bf N}eural {\bf N}etwork model, which can model the dynamic information as the graph evolving. In particular, the proposed framework can keep updating node information by capturing the sequential information of edges, the time intervals between edges and information propagation coherently. Experimental results on various dynamic graphs demonstrate the effectiveness of the proposed framework.