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On the equivalence between graph isomorphism testing and function approximation with GNNs

arXiv.org Machine Learning

Graph neural networks (GNNs) have achieved lots of success on graph-structured data. In the light of this, there has been increasing interest in studying their representation power. One line of work focuses on the universal approximation of permutation-invariant functions by certain classes of GNNs, and another demonstrates the limitation of GNNs via graph isomorphism tests. Our work connects these two perspectives and proves their equivalence. We further develop a framework of the representation power of GNNs with the language of sigma-algebra, which incorporates both viewpoints. Using this framework, we compare the expressive power of different classes of GNNs as well as other methods on graphs. In particular, we prove that order-2 Graph G-invariant networks fail to distinguish non-isomorphic regular graphs with the same degree. We then extend them to a new architecture, Ring-GNNs, which succeeds on distinguishing these graphs and provides improvements on real-world social network datasets.


Universal Invariant and Equivariant Graph Neural Networks

Neural Information Processing Systems

Graph Neural Networks (GNN) come in many flavors, but should always be either invariant (permutation of the nodes of the input graph does not affect the output) or \emph{equivariant} (permutation of the input permutes the output). In this paper, we consider a specific class of invariant and equivariant networks, for which we prove new universality theorems. More precisely, we consider networks with a single hidden layer, obtained by summing channels formed by applying an equivariant linear operator, a pointwise non-linearity, and either an invariant or equivariant linear output layer. Recently, Maron et al. (2019) showed that by allowing higher-order tensorization inside the network, universal invariant GNNs can be obtained. As a first contribution, we propose an alternative proof of this result, which relies on the Stone-Weierstrass theorem for algebra of real-valued functions.


Permutation Invariant Graph Generation via Score-Based Generative Modeling

arXiv.org Machine Learning

Learning generative models for graph-structured data is challenging because graphs are discrete, combinatorial, and the underlying data distribution is invariant to the ordering of nodes. However, most of the existing generative models for graphs are not invariant to the chosen ordering, which might lead to an undesirable bias in the learned distribution. To address this difficulty, we propose a permutation invariant approach to modeling graphs, using the recent framework of score-based generative modeling. In particular, we design a permutation equivariant, multi-channel graph neural network to model the gradient of the data distribution at the input graph (a.k.a., the score function). This permutation equivariant model of gradients implicitly defines a permutation invariant distribution for graphs. We train this graph neural network with score matching and sample from it with annealed Langevin dynamics. In our experiments, we first demonstrate the capacity of this new architecture in learning discrete graph algorithms. For graph generation, we find that our learning approach achieves better or comparable results to existing models on benchmark datasets.


Heterogeneous Graph Matching Networks

arXiv.org Machine Learning

Information systems have widely been the target of malware attacks. Traditional signature-based malicious program detection algorithms can only detect known malware and are prone to evasion techniques such as binary obfuscation, while behavior-based approaches highly rely on the malware training samples and incur prohibitively high training cost. To address the limitations of existing techniques, we propose MatchGNet, a heterogeneous Graph Matching Network model to learn the graph representation and similarity metric simultaneously based on the invariant graph modeling of the program's execution behaviors. We conduct a systematic evaluation of our model and show that it is accurate in detecting malicious program behavior and can help detect malware attacks with less false positives. MatchGNet outperforms the state-of-the-art algorithms in malware detection by generating 50% less false positives while keeping zero false negatives.


PINE: Universal Deep Embedding for Graph Nodes via Partial Permutation Invariant Set Functions

arXiv.org Machine Learning

Graph node embedding aims at learning a vector representation for all nodes given a graph. It is a central problem in many machine learning tasks (e.g., node classification, recommendation, community detection). The key problem in graph node embedding lies in how to define the dependence to neighbors. Existing approaches specify (either explicitly or implicitly) certain dependencies on neighbors, which may lead to loss of subtle but important structural information within the graph and other dependencies among neighbors. This intrigues us to ask the question: can we design a model to give the maximal flexibility of dependencies to each node's neighborhood. In this paper, we propose a novel graph node embedding (named PINE) via a novel notion of partial permutation invariant set function, to capture any possible dependence. Our method 1) can learn an arbitrary form of the representation function from the neighborhood, withour losing any potential dependence structures, and 2) is applicable to both homogeneous and heterogeneous graph embedding, the latter of which is challenged by the diversity of node types. Furthermore, we provide theoretical guarantee for the representation capability of our method for general homogeneous and heterogeneous graphs. Empirical evaluation results on benchmark data sets show that our proposed PINE method outperforms the state-of-the-art approaches on producing node vectors for various learning tasks of both homogeneous and heterogeneous graphs.