Graph Neural Networks (GNNs) are powerful deep learning methods for Non-Euclidean data. Popular GNNs are message-passing algorithms (MPNNs) that aggregate and combine signals in a local graph neighborhood. However, shallow MPNNs tend to miss long-range signals and perform poorly on some heterophilous graphs, while deep MPNNs can suffer from issues like over-smoothing or over-squashing. To mitigate such issues, existing works typically borrow normalization techniques from training neural networks on Euclidean data or modify the graph structures. Yet these approaches are not well-understood theoretically and could increase the overall computational complexity. In this work, we draw inspirations from spectral graph embedding and propose $\texttt{PowerEmbed}$ -- a simple layer-wise normalization technique to boost MPNNs. We show $\texttt{PowerEmbed}$ can provably express the top-$k$ leading eigenvectors of the graph operator, which prevents over-smoothing and is agnostic to the graph topology; meanwhile, it produces a list of representations ranging from local features to global signals, which avoids over-squashing. We apply $\texttt{PowerEmbed}$ in a wide range of simulated and real graphs and demonstrate its competitive performance, particularly for heterophilous graphs.
相關內容
Graph Neural Networks (GNNs) have gained momentum in graph representation learning and boosted the state of the art in a variety of areas, such as data mining (\emph{e.g.,} social network analysis and recommender systems), computer vision (\emph{e.g.,} object detection and point cloud learning), and natural language processing (\emph{e.g.,} relation extraction and sequence learning), to name a few. With the emergence of Transformers in natural language processing and computer vision, graph Transformers embed a graph structure into the Transformer architecture to overcome the limitations of local neighborhood aggregation while avoiding strict structural inductive biases. In this paper, we present a comprehensive review of GNNs and graph Transformers in computer vision from a task-oriented perspective. Specifically, we divide their applications in computer vision into five categories according to the modality of input data, \emph{i.e.,} 2D natural images, videos, 3D data, vision + language, and medical images. In each category, we further divide the applications according to a set of vision tasks. Such a task-oriented taxonomy allows us to examine how each task is tackled by different GNN-based approaches and how well these approaches perform. Based on the necessary preliminaries, we provide the definitions and challenges of the tasks, in-depth coverage of the representative approaches, as well as discussions regarding insights, limitations, and future directions.
Deep neural networks have revolutionized many machine learning tasks in power systems, ranging from pattern recognition to signal processing. The data in these tasks is typically represented in Euclidean domains. Nevertheless, there is an increasing number of applications in power systems, where data are collected from non-Euclidean domains and represented as the graph-structured data with high dimensional features and interdependency among nodes. The complexity of graph-structured data has brought significant challenges to the existing deep neural networks defined in Euclidean domains. Recently, many studies on extending deep neural networks for graph-structured data in power systems have emerged. In this paper, a comprehensive overview of graph neural networks (GNNs) in power systems is proposed. Specifically, several classical paradigms of GNNs structures (e.g., graph convolutional networks, graph recurrent neural networks, graph attention networks, graph generative networks, spatial-temporal graph convolutional networks, and hybrid forms of GNNs) are summarized, and key applications in power systems such as fault diagnosis, power prediction, power flow calculation, and data generation are reviewed in detail. Furthermore, main issues and some research trends about the applications of GNNs in power systems are discussed.
In order to overcome the expressive limitations of graph neural networks (GNNs), we propose the first method that exploits vector flows over graphs to develop globally consistent directional and asymmetric aggregation functions. We show that our directional graph networks (DGNs) generalize convolutional neural networks (CNNs) when applied on a grid. Whereas recent theoretical works focus on understanding local neighbourhoods, local structures and local isomorphism with no global information flow, our novel theoretical framework allows directional convolutional kernels in any graph. First, by defining a vector field in the graph, we develop a method of applying directional derivatives and smoothing by projecting node-specific messages into the field. Then we propose the use of the Laplacian eigenvectors as such vector field, and we show that the method generalizes CNNs on an n-dimensional grid, and is provably more discriminative than standard GNNs regarding the Weisfeiler-Lehman 1-WL test. Finally, we bring the power of CNN data augmentation to graphs by providing a means of doing reflection, rotation and distortion on the underlying directional field. We evaluate our method on different standard benchmarks and see a relative error reduction of 8\% on the CIFAR10 graph dataset and 11% to 32% on the molecular ZINC dataset. An important outcome of this work is that it enables to translate any physical or biological problems with intrinsic directional axes into a graph network formalism with an embedded directional field.
Data augmentation has been widely used to improve generalizability of machine learning models. However, comparatively little work studies data augmentation for graphs. This is largely due to the complex, non-Euclidean structure of graphs, which limits possible manipulation operations. Augmentation operations commonly used in vision and language have no analogs for graphs. Our work studies graph data augmentation for graph neural networks (GNNs) in the context of improving semi-supervised node-classification. We discuss practical and theoretical motivations, considerations and strategies for graph data augmentation. Our work shows that neural edge predictors can effectively encode class-homophilic structure to promote intra-class edges and demote inter-class edges in given graph structure, and our main contribution introduces the GAug graph data augmentation framework, which leverages these insights to improve performance in GNN-based node classification via edge prediction. Extensive experiments on multiple benchmarks show that augmentation via GAug improves performance across GNN architectures and datasets.
Graph Neural Networks (GNN) is an emerging field for learning on non-Euclidean data. Recently, there has been increased interest in designing GNN that scales to large graphs. Most existing methods use "graph sampling" or "layer-wise sampling" techniques to reduce training time. However, these methods still suffer from degrading performance and scalability problems when applying to graphs with billions of edges. This paper presents GBP, a scalable GNN that utilizes a localized bidirectional propagation process from both the feature vectors and the training/testing nodes. Theoretical analysis shows that GBP is the first method that achieves sub-linear time complexity for both the precomputation and the training phases. An extensive empirical study demonstrates that GBP achieves state-of-the-art performance with significantly less training/testing time. Most notably, GBP can deliver superior performance on a graph with over 60 million nodes and 1.8 billion edges in less than half an hour on a single machine.
Spectral clustering (SC) is a popular clustering technique to find strongly connected communities on a graph. SC can be used in Graph Neural Networks (GNNs) to implement pooling operations that aggregate nodes belonging to the same cluster. However, the eigendecomposition of the Laplacian is expensive and, since clustering results are graph-specific, pooling methods based on SC must perform a new optimization for each new sample. In this paper, we propose a graph clustering approach that addresses these limitations of SC. We formulate a continuous relaxation of the normalized minCUT problem and train a GNN to compute cluster assignments that minimize this objective. Our GNN-based implementation is differentiable, does not require to compute the spectral decomposition, and learns a clustering function that can be quickly evaluated on out-of-sample graphs. From the proposed clustering method, we design a graph pooling operator that overcomes some important limitations of state-of-the-art graph pooling techniques and achieves the best performance in several supervised and unsupervised tasks.
In recent years, Graph Neural Networks (GNNs), which can naturally integrate node information and topological structure, have been demonstrated to be powerful in learning on graph data. These advantages of GNNs provide great potential to advance social recommendation since data in social recommender systems can be represented as user-user social graph and user-item graph; and learning latent factors of users and items is the key. However, building social recommender systems based on GNNs faces challenges. For example, the user-item graph encodes both interactions and their associated opinions; social relations have heterogeneous strengths; users involve in two graphs (e.g., the user-user social graph and the user-item graph). To address the three aforementioned challenges simultaneously, in this paper, we present a novel graph neural network framework (GraphRec) for social recommendations. In particular, we provide a principled approach to jointly capture interactions and opinions in the user-item graph and propose the framework GraphRec, which coherently models two graphs and heterogeneous strengths. Extensive experiments on two real-world datasets demonstrate the effectiveness of the proposed framework GraphRec. Our code is available at \url{//github.com/wenqifan03/GraphRec-WWW19}
Lots of learning tasks require dealing with graph data which contains rich relation information among elements. Modeling physics system, learning molecular fingerprints, predicting protein interface, and classifying diseases require that a model to learn from graph inputs. In other domains such as learning from non-structural data like texts and images, reasoning on extracted structures, like the dependency tree of sentences and the scene graph of images, is an important research topic which also needs graph reasoning models. Graph neural networks (GNNs) are connectionist models that capture the dependence of graphs via message passing between the nodes of graphs. Unlike standard neural networks, graph neural networks retain a state that can represent information from its neighborhood with an arbitrary depth. Although the primitive graph neural networks have been found difficult to train for a fixed point, recent advances in network architectures, optimization techniques, and parallel computation have enabled successful learning with them. In recent years, systems based on graph convolutional network (GCN) and gated graph neural network (GGNN) have demonstrated ground-breaking performance on many tasks mentioned above. In this survey, we provide a detailed review over existing graph neural network models, systematically categorize the applications, and propose four open problems for future research.
Text Classification is an important and classical problem in natural language processing. There have been a number of studies that applied convolutional neural networks (convolution on regular grid, e.g., sequence) to classification. However, only a limited number of studies have explored the more flexible graph convolutional neural networks (convolution on non-grid, e.g., arbitrary graph) for the task. In this work, we propose to use graph convolutional networks for text classification. We build a single text graph for a corpus based on word co-occurrence and document word relations, then learn a Text Graph Convolutional Network (Text GCN) for the corpus. Our Text GCN is initialized with one-hot representation for word and document, it then jointly learns the embeddings for both words and documents, as supervised by the known class labels for documents. Our experimental results on multiple benchmark datasets demonstrate that a vanilla Text GCN without any external word embeddings or knowledge outperforms state-of-the-art methods for text classification. On the other hand, Text GCN also learns predictive word and document embeddings. In addition, experimental results show that the improvement of Text GCN over state-of-the-art comparison methods become more prominent as we lower the percentage of training data, suggesting the robustness of Text GCN to less training data in text classification.
Clinical Named Entity Recognition (CNER) aims to identify and classify clinical terms such as diseases, symptoms, treatments, exams, and body parts in electronic health records, which is a fundamental and crucial task for clinical and translational research. In recent years, deep neural networks have achieved significant success in named entity recognition and many other Natural Language Processing (NLP) tasks. Most of these algorithms are trained end to end, and can automatically learn features from large scale labeled datasets. However, these data-driven methods typically lack the capability of processing rare or unseen entities. Previous statistical methods and feature engineering practice have demonstrated that human knowledge can provide valuable information for handling rare and unseen cases. In this paper, we address the problem by incorporating dictionaries into deep neural networks for the Chinese CNER task. Two different architectures that extend the Bi-directional Long Short-Term Memory (Bi-LSTM) neural network and five different feature representation schemes are proposed to handle the task. Computational results on the CCKS-2017 Task 2 benchmark dataset show that the proposed method achieves the highly competitive performance compared with the state-of-the-art deep learning methods.
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