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Register a new userA Simple Spectral Failure Mode for Graph Convolutional Networks
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Neural networks have achieved remarkable successes in machine learning tasks. This has recently been extended to graph learning using neural networks. However, there is limited theoretical work in understanding how and when they perform well, especially relative to established statistical learning techniques such as spectral embedding. In this short paper, we present a simple generative model where unsupervised graph convolutional network fails, while the adjacency spectral embedding succeeds. Specifically, unsupervised graph convolutional network is unable to look beyond the first eigenvector in certain approximately regular graphs, thus missing inference signals in non-leading eigenvectors. The phenomenon is demonstrated by visual illustrations and comprehensive simulations.
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Discrete Fourier transforms provide a significant speedup in the computation of convolutions in deep learning. In this work, we demonstrate that, beyond its advantages for efficient computation, the spectral domain also provides a powerful representation in which to model and train convolutional neural networks (CNNs). We employ spectral representations to introduce a number of innovations to CNN design. First, we propose spectral pooling, which performs dimensionality reduction by truncating the representation in the frequency domain. This approach preserves considerably more information per parameter than other pooling strategies and enables flexibility in the choice of pooling output dimensionality. This representation also enables a new form of stochastic regularization by randomized modification of resolution. We show that these methods achieve competitive results on classification and approximation tasks, without using any dropout or max-pooling. Finally, we demonstrate the effectiveness of complex-coefficient spectral parameterization of convolutional filters. While this leaves the underlying model unchanged, it results in a representation that greatly facilitates optimization. We observe on a variety of popular CNN configurations that this leads to significantly faster convergence during training.
We introduce a family of multilayer graph kernels and establish new links between graph convolutional neural networks and kernel methods. Our approach generalizes convolutional kernel networks to graph-structured data, by representing graphs as a sequence of kernel feature maps, where each node carries information about local graph substructures. On the one hand, the kernel point of view offers an unsupervised, expressive, and easy-to-regularize data representation, which is useful when limited samples are available. On the other hand, our model can also be trained end-to-end on large-scale data, leading to new types of graph convolutional neural networks. We show that our method achieves competitive performance on several graph classification benchmarks, while offering simple model interpretation. Our code is freely available at https://github.com/claying/GCKN.
Graph convolutional network (GCN) is generalization of convolutional neural network (CNN) to work with arbitrarily structured graphs. A binary adjacency matrix is commonly used in training a GCN. Recently, the attention mechanism allows the network to learn a dynamic and adaptive aggregation of the neighborhood. We propose a new GCN model on the graphs where edges are characterized in multiple views or precisely in terms of multiple relationships. For instance, in chemical graph theory, compound structures are often represented by the hydrogen-depleted molecular graph where nodes correspond to atoms and edges correspond to chemical bonds. Multiple attributes can be important to characterize chemical bonds, such as atom pair (the types of atoms that a bond connects), aromaticity, and whether a bond is in a ring. The different attributes lead to different graph representations for the same molecule. There is growing interests in both chemistry and machine learning fields to directly learn molecular properties of compounds from the molecular graph, instead of from fingerprints predefined by chemists. The proposed GCN model, which we call edge attention-based multi-relational GCN (EAGCN), jointly learns attention weights and node features in graph convolution. For each bond attribute, a real-valued attention matrix is used to replace the binary adjacency matrix. By designing a dictionary for the edge attention, and forming the attention matrix of each molecule by looking up the dictionary, the EAGCN exploits correspondence between bonds in different molecules. The prediction of compound properties is based on the aggregated node features, which is independent of the varying molecule (graph) size. We demonstrate the efficacy of the EAGCN on multiple chemical datasets: Tox21, HIV, Freesolv, and Lipophilicity, and interpret the resultant attention weights.
Graph convolutional networks (GCNs) are a widely used method for graph representation learning. To elucidate the capabilities and limitations of GCNs, we investigate their power, as a function of their number of layers, to distinguish between different random graph models (corresponding to different class-conditional distributions in a classification problem) on the basis of the embeddings of their sample graphs. In particular, the graph models that we consider arise from graphons, which are the most general possible parameterizations of infinite exchangeable graph models and which are the central objects of study in the theory of dense graph limits. We give a precise characterization of the set of pairs of graphons that are indistinguishable by a GCN with nonlinear activation functions coming from a certain broad class if its depth is at least logarithmic in the size of the sample graph. This characterization is in terms of a degree profile closeness property. Outside this class, a very simple GCN architecture suffices for distinguishability. We then exhibit a concrete, infinite class of graphons arising from stochastic block models that are well-separated in terms of cut distance and are indistinguishable by a GCN. These results theoretically match empirical observations of several prior works. To prove our results, we exploit a connection to random walks on graphs. Finally, we give empirical results on synthetic and real graph classification datasets, indicating that indistinguishable graph distributions arise in practice.
This paper introduces a generalization of Convolutional Neural Networks (CNNs) from low-dimensional grid data, such as images, to graph-structured data. We propose a novel spatial convolution utilizing a random walk to uncover the relations within the input, analogous to the way the standard convolution uses the spatial neighborhood of a pixel on the grid. The convolution has an intuitive interpretation, is efficient and scalable and can also be used on data with varying graph structure. Furthermore, this generalization can be applied to many standard regression or classification problems, by learning the the underlying graph. We empirically demonstrate the performance of the proposed CNN on MNIST, and challenge the state-of-the-art on Merck molecular activity data set.
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