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Register a new userMulti-Level Graph Contrastive Learning
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Added by
Pengpeng Shao
Publication date
2021
fields
Informatics Engineering
and research's language is
English
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Graph representation learning has attracted a surge of interest recently, whose target at learning discriminant embedding for each node in the graph. Most of these representation methods focus on supervised learning and heavily depend on label information. However, annotating graphs are expensive to obtain in the real world, especially in specialized domains (i.e. biology), as it needs the annotator to have the domain knowledge to label the graph. To approach this problem, self-supervised learning provides a feasible solution for graph representation learning. In this paper, we propose a Multi-Level Graph Contrastive Learning (MLGCL) framework for learning robust representation of graph data by contrasting space views of graphs. Specifically, we introduce a novel contrastive view - topological and feature space views. The original graph is first-order approximation structure and contains uncertainty or error, while the $k$NN graph generated by encoding features preserves high-order proximity. Thus $k$NN graph generated by encoding features not only provide a complementary view, but is more suitable to GNN encoder to extract discriminant representation. Furthermore, we develop a multi-level contrastive mode to preserve the local similarity and semantic similarity of graph-structured data simultaneously. Extensive experiments indicate MLGCL achieves promising results compared with the existing state-of-the-art graph representation learning methods on seven datasets.
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Graph-level representations are critical in various real-world applications, such as predicting the properties of molecules. But in practice, precise graph annotations are generally very expensive and time-consuming. To address this issue, graph contrastive learning constructs instance discrimination task which pulls together positive pairs (augmentation pairs of the same graph) and pushes away negative pairs (augmentation pairs of different graphs) for unsupervised representation learning. However, since for a query, its negatives are uniformly sampled from all graphs, existing methods suffer from the critical sampling bias issue, i.e., the negatives likely having the same semantic structure with the query, leading to performance degradation. To mitigate this sampling bias issue, in this paper, we propose a Prototypical Graph Contrastive Learning (PGCL) approach. Specifically, PGCL models the underlying semantic structure of the graph data via clustering semantically similar graphs into the same group, and simultaneously encourages the clustering consistency for different augmentations of the same graph. Then given a query, it performs negative sampling via drawing the graphs from those clusters that differ from the cluster of query, which ensures the semantic difference between query and its negative samples. Moreover, for a query, PGCL further reweights its negative samples based on the distance between their prototypes (cluster centroids) and the query prototype such that those negatives having moderate prototype distance enjoy relatively large weights. This reweighting strategy is proved to be more effective than uniform sampling. Experimental results on various graph benchmarks testify the advantages of our PGCL over state-of-the-art methods.
Deep learning models are modern tools for spatio-temporal graph (STG) forecasting. Despite their effectiveness, they require large-scale datasets to achieve better performance and are vulnerable to noise perturbation. To alleviate these limitations, an intuitive idea is to use the popular data augmentation and contrastive learning techniques. However, existing graph contrastive learning methods cannot be directly applied to STG forecasting due to three reasons. First, we empirically discover that the forecasting task is unable to benefit from the pretrained representations derived from contrastive learning. Second, data augmentations that are used for defeating noise are less explored for STG data. Third, the semantic similarity of samples has been overlooked. In this paper, we propose a Spatio-Temporal Graph Contrastive Learning framework (STGCL) to tackle these issues. Specifically, we improve the performance by integrating the forecasting loss with an auxiliary contrastive loss rather than using a pretrained paradigm. We elaborate on four types of data augmentations, which disturb data in terms of graph structure, time domain, and frequency domain. We also extend the classic contrastive loss through a rule-based strategy that filters out the most semantically similar negatives. Our framework is evaluated across three real-world datasets and four state-of-the-art models. The consistent improvements demonstrate that STGCL can be used as an off-the-shelf plug-in for existing deep models.
Drug-drug interaction(DDI) prediction is an important task in the medical health machine learning community. This study presents a new method, multi-view graph contrastive representation learning for drug-drug interaction prediction, MIRACLE for brevity, to capture inter-view molecule structure and intra-view interactions between molecules simultaneously. MIRACLE treats a DDI network as a multi-view graph where each node in the interaction graph itself is a drug molecular graph instance. We use GCNs and bond-aware attentive message passing networks to encode DDI relationships and drug molecular graphs in the MIRACLE learning stage, respectively. Also, we propose a novel unsupervised contrastive learning component to balance and integrate the multi-view information. Comprehensive experiments on multiple real datasets show that MIRACLE outperforms the state-of-the-art DDI prediction models consistently.
Self-supervised learning of graph neural networks (GNN) is in great need because of the widespread label scarcity issue in real-world graph/network data. Graph contrastive learning (GCL), by training GNNs to maximize the correspondence between the representations of the same graph in its different augmented forms, may yield robust and transferable GNNs even without using labels. However, GNNs trained by traditional GCL often risk capturing redundant graph features and thus may be brittle and provide sub-par performance in downstream tasks. Here, we propose a novel principle, termed adversarial-GCL (AD-GCL), which enables GNNs to avoid capturing redundant information during the training by optimizing adversarial graph augmentation strategies used in GCL. We pair AD-GCL with theoretical explanations and design a practical instantiation based on trainable edge-dropping graph augmentation. We experimentally validate AD-GCL by comparing with the state-of-the-art GCL methods and achieve performance gains of up-to $14%$ in unsupervised, $6%$ in transfer, and $3%$ in semi-supervised learning settings overall with 18 different benchmark datasets for the tasks of molecule property regression and classification, and social network classification.
Multi-view network embedding aims at projecting nodes in the network to low-dimensional vectors, while preserving their multiple relations and attribute information. Contrastive learning-based methods have preliminarily shown promising performance in this task. However, most contrastive learning-based methods mostly rely on high-quality graph embedding and explore less on the relationships between different graph views. To deal with these deficiencies, we design a novel node-to-node Contrastive learning framework for Multi-view network Embedding (CREME), which mainly contains two contrastive objectives: Multi-view fusion InfoMax and Inter-view InfoMin. The former objective distills information from embeddings generated from different graph views, while the latter distinguishes different graph views better to capture the complementary information between them. Specifically, we first apply a view encoder to generate each graph view representation and utilize a multi-view aggregator to fuse these representations. Then, we unify the two contrastive objectives into one learning objective for training. Extensive experiments on three real-world datasets show that CREME outperforms existing methods consistently.
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