In recent years, graph neural networks (GNNs) have emerged as a powerful neural architecture to learn vector representations of nodes and graphs in a supervised, end-to-end fashion. Up to now, GNNs have only been evaluated empirically---showing promising results. The following work investigates GNNs from a theoretical point of view and relates them to the @math -dimensional Weisfeiler-Leman graph isomorphism heuristic ( @math -WL). We show that GNNs have the same expressiveness as the @math -WL in terms of distinguishing non-isomorphic (sub-)graphs. Hence, both algorithms also have the same shortcomings. Based on this, we propose a generalization of GNNs, so-called @math -dimensional GNNs ( @math -GNNs), which can take higher-order graph structures at multiple scales into account. These higher-order structures play an essential role in the characterization of social networks and molecule graphs. Our experimental evaluation confirms our theoretical findings as well as confirms that higher-order information is useful in the task of graph classification and regression.
@cite_18: Many interesting problems in machine learning are being revisited with new deep learning tools. For graph-based semisupervised learning, a recent important development is graph convolutional networks (GCNs), which nicely integrate local vertex features and graph topology in the convolutional layers. Although the GCN model compares favorably with other state-of-the-art methods, its mechanisms are not clear and it still requires a considerable amount of labeled data for validation and model selection. In this paper, we develop deeper insights into the GCN model and address its fundamental limits. First, we show that the graph convolution of the GCN model is actually a special form of Laplacian smoothing, which is the key reason why GCNs work, but it also brings potential concerns of over-smoothing with many convolutional layers. Second, to overcome the limits of the GCN model with shallow architectures, we propose both co-training and self-training approaches to train GCNs. Our approaches significantly improve GCNs in learning with very few labels, and exempt them from requiring additional labels for validation. Extensive experiments on benchmarks have verified our theory and proposals.
@cite_45: The design of neural architectures for structured objects is typically guided by experimental insights rather than a formal process. In this work, we appeal to kernels over combinatorial structures, such as sequences and graphs, to derive appropriate neural operations. We introduce a class of deep recurrent neural operations and formally characterize their associated kernel spaces. Our recurrent modules compare the input to virtual reference objects (cf. filters in CNN) via the kernels. Similar to traditional neural operations, these reference objects are parameterized and directly optimized in end-to-end training. We empirically evaluate the proposed class of neural architectures on standard applications such as language modeling and molecular graph regression, achieving state-of-the-art results across these applications.
@cite_6: In this paper, we will consider the approximation properties of a recently introduced neural network model called graph neural network (GNN), which can be used to process-structured data inputs, e.g., acyclic graphs, cyclic graphs, and directed or undirected graphs. This class of neural networks implements a function tau(G, n) isin R m that maps a graph G and one of its nodes n onto an m-dimensional Euclidean space. We characterize the functions that can be approximated by GNNs, in probability, up to any prescribed degree of precision. This set contains the maps that satisfy a property called preservation of the unfolding equivalence, and includes most of the practically useful functions on graphs; the only known exception is when the input graph contains particular patterns of symmetries when unfolding equivalence may not be preserved. The result can be considered an extension of the universal approximation property established for the classic feedforward neural networks (FNNs). Some experimental examples are used to show the computational capabilities of the proposed model.
Up to this point (and despite their empirical success) there has been very little theoretical work on GNNs---with the notable exceptions of Li et al.'s @cite_18 work connecting GNNs to a special form Laplacian smoothing and 's @ @cite_45 work showing that the feature maps generated by GNNs lie in the same Hilbert space as some popular graph kernels. Moreover, @cite_6 investigates the approximation capabilities of GNNs.