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Register a new userHierarchical Graph Capsule Network
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Added by
Jinyu Yang
Publication date
2020
fields
Informatics Engineering
and research's language is
English
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Graph Neural Networks (GNNs) draw their strength from explicitly modeling the topological information of structured data. However, existing GNNs suffer from limited capability in capturing the hierarchical graph representation which plays an important role in graph classification. In this paper, we innovatively propose hierarchical graph capsule network (HGCN) that can jointly learn node embeddings and extract graph hierarchies. Specifically, disentangled graph capsules are established by identifying heterogeneous factors underlying each node, such that their instantiation parameters represent different properties of the same entity. To learn the hierarchical representation, HGCN characterizes the part-whole relationship between lower-level capsules (part) and higher-level capsules (whole) by explicitly considering the structure information among the parts. Experimental studies demonstrate the effectiveness of HGCN and the contribution of each component.
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Graph similarity computation aims to predict a similarity score between one pair of graphs to facilitate downstream applications, such as finding the most similar chemical compounds similar to a query compound or Fewshot 3D Action Recognition. Recently, some graph similarity computation models based on neural networks have been proposed, which are either based on graph-level interaction or node-level comparison. However, when the number of nodes in the graph increases, it will inevitably bring about reduced representation ability or high computation cost. Motivated by this observation, we propose a graph partitioning and graph neural network-based model, called PSimGNN, to effectively resolve this issue. Specifically, each of the input graphs is partitioned into a set of subgraphs to extract the local structural features directly. Next, a novel graph neural network with an attention mechanism is designed to map each subgraph into an embedding vector. Some of these subgraph pairs are automatically selected for node-level comparison to supplement the subgraph-level embedding with fine-grained information. Finally, coarse-grained interaction information among subgraphs and fine-grained comparison information among nodes in different subgraphs are integrated to predict the final similarity score. Experimental results on graph datasets with different graph sizes demonstrate that PSimGNN outperforms state-of-the-art methods in graph similarity computation tasks using approximate Graph Edit Distance (GED) as the graph similarity metric.
Message passing has evolved as an effective tool for designing Graph Neural Networks (GNNs). However, most existing works naively sum or average all the neighboring features to update node representations, which suffers from the following limitations: (1) lack of interpretability to identify crucial node features for GNNs prediction; (2) over-smoothing issue where repeated averaging aggregates excessive noise, making features of nodes in different classes over-mixed and thus indistinguishable. In this paper, we propose the Node-level Capsule Graph Neural Network (NCGNN) to address these issues with an improved message passing scheme. Specifically, NCGNN represents nodes as groups of capsules, in which each capsule extracts distinctive features of its corresponding node. For each node-level capsule, a novel dynamic routing procedure is developed to adaptively select appropriate capsules for aggregation from a subgraph identified by the designed graph filter. Consequently, as only the advantageous capsules are aggregated and harmful noise is restrained, over-mixing features of interacting nodes in different classes tends to be avoided to relieve the over-smoothing issue. Furthermore, since the graph filter and the dynamic routing identify a subgraph and a subset of node features that are most influential for the prediction of the model, NCGNN is inherently interpretable and exempt from complex post-hoc explanations. Extensive experiments on six node classification benchmarks demonstrate that NCGNN can well address the over-smoothing issue and outperforms the state of the arts by producing better node embeddings for classification.
Graph representation learning has emerged as a powerful technique for addressing real-world problems. Various downstream graph learning tasks have benefited from its recent developments, such as node classification, similarity search, and graph classification. However, prior arts on graph representation learning focus on domain specific problems and train a dedicated model for each graph dataset, which is usually non-transferable to out-of-domain data. Inspired by the recent advances in pre-training from natural language processing and computer vision, we design Graph Contrastive Coding (GCC) -- a self-supervised graph neural network pre-training framework -- to capture the universal network topological properties across multiple networks. We design GCCs pre-training task as subgraph instance discrimination in and across networks and leverage contrastive learning to empower graph neural networks to learn the intrinsic and transferable structural representations. We conduct extensive experiments on three graph learning tasks and ten graph datasets. The results show that GCC pre-trained on a collection of diverse datasets can achieve competitive or better performance to its task-specific and trained-from-scratch counterparts. This suggests that the pre-training and fine-tuning paradigm presents great potential for graph representation learning.
Graph neural network (GNN) is a popular tool to learn the lower-dimensional representation of a graph. It facilitates the applicability of machine learning tasks on graphs by incorporating domain-specific features. There are various options for underlying procedures (such as optimization functions, activation functions, etc.) that can be considered in the implementation of GNN. However, most of the existing tools are confined to one approach without any analysis. Thus, this emerging field lacks a robust implementation ignoring the highly irregular structure of the real-world graphs. In this paper, we attempt to fill this gap by studying various alternative functions for a respective module using a diverse set of benchmark datasets. Our empirical results suggest that the generally used underlying techniques do not always perform well to capture the overall structure from a set of graphs.
Modeling generative process of growing graphs has wide applications in social networks and recommendation systems, where cold start problem leads to new nodes isolated from existing graph. Despite the emerging literature in learning graph representation and graph generation, most of them can not handle isolated new nodes without nontrivial modifications. The challenge arises due to the fact that learning to generate representations for nodes in observed graph relies heavily on topological features, whereas for new nodes only node attributes are available. Here we propose a unified generative graph convolutional network that learns node representations for all nodes adaptively in a generative model framework, by sampling graph generation sequences constructed from observed graph data. We optimize over a variational lower bound that consists of a graph reconstruction term and an adaptive Kullback-Leibler divergence regularization term. We demonstrate the superior performance of our approach on several benchmark citation network datasets.
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