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Sub-graph Contrast for Scalable Self-Supervised Graph Representation Learning

arXiv.org Machine Learning

Graph representation learning has attracted lots of attention recently. Existing graph neural networks fed with the complete graph data are not scalable due to limited computation and memory costs. Thus, it remains a great challenge to capture rich information in large-scale graph data. Besides, these methods mainly focus on supervised learning and highly depend on node label information, which is expensive to obtain in the real world. As to unsupervised network embedding approaches, they overemphasize node proximity instead, whose learned representations can hardly be used in downstream application tasks directly. In recent years, emerging self-supervised learning provides a potential solution to address the aforementioned problems. However, existing self-supervised works also operate on the complete graph data and are biased to fit either global or very local (1-hop neighborhood) graph structures in defining the mutual information based loss terms. In this paper, a novel self-supervised representation learning method via Subgraph Contrast, namely \textsc{Subg-Con}, is proposed by utilizing the strong correlation between central nodes and their sampled subgraphs to capture regional structure information. Instead of learning on the complete input graph data, with a novel data augmentation strategy, \textsc{Subg-Con} learns node representations through a contrastive loss defined based on subgraphs sampled from the original graph instead. Compared with existing graph representation learning approaches, \textsc{Subg-Con} has prominent performance advantages in weaker supervision requirements, model learning scalability, and parallelization. Extensive experiments verify both the effectiveness and the efficiency of our work compared with both classic and state-of-the-art graph representation learning approaches on multiple real-world large-scale benchmark datasets from different domains.


Deconfounded Training for Graph Neural Networks

arXiv.org Artificial Intelligence

Learning powerful representations is one central theme of graph neural networks (GNNs). It requires refining the critical information from the input graph, instead of the trivial patterns, to enrich the representations. Towards this end, graph attention and pooling methods prevail. They mostly follow the paradigm of "learning to attend". It maximizes the mutual information between the attended subgraph and the ground-truth label. However, this training paradigm is prone to capture the spurious correlations between the trivial subgraph and the label. Such spurious correlations are beneficial to in-distribution (ID) test evaluations, but cause poor generalization in the out-of-distribution (OOD) test data. In this work, we revisit the GNN modeling from the causal perspective. On the top of our causal assumption, the trivial information serves as a confounder between the critical information and the label, which opens a backdoor path between them and makes them spuriously correlated. Hence, we present a new paradigm of deconfounded training (DTP) that better mitigates the confounding effect and latches on the critical information, to enhance the representation and generalization ability. Specifically, we adopt the attention modules to disentangle the critical subgraph and trivial subgraph. Then we make each critical subgraph fairly interact with diverse trivial subgraphs to achieve a stable prediction. It allows GNNs to capture a more reliable subgraph whose relation with the label is robust across different distributions. We conduct extensive experiments on synthetic and real-world datasets to demonstrate the effectiveness.


Graph Information Bottleneck for Subgraph Recognition

arXiv.org Machine Learning

Given the input graph and its label/property, several key problems of graph learning, such as finding interpretable subgraphs, graph denoising and graph compression, can be attributed to the fundamental problem of recognizing a subgraph of the original one. This subgraph shall be as informative as possible, yet contains less redundant and noisy structure. This problem setting is closely related to the well-known information bottleneck (IB) principle, which, however, has less been studied for the irregular graph data and graph neural networks (GNNs). In this paper, we propose a framework of Graph Information Bottleneck (GIB) for the subgraph recognition problem in deep graph learning. Under this framework, one can recognize the maximally informative yet compressive subgraph, named IB-subgraph. However, the GIB objective is notoriously hard to optimize, mostly due to the intractability of the mutual information of irregular graph data and the unstable optimization process. In order to tackle these challenges, we propose: i) a GIB objective based-on a mutual information estimator for the irregular graph data; ii) a bi-level optimization scheme to maximize the GIB objective; iii) a connectivity loss to stabilize the optimization process. We evaluate the properties of the IB-subgraph in three application scenarios: improvement of graph classification, graph interpretation and graph denoising. Extensive experiments demonstrate that the information-theoretic IB-subgraph enjoys superior graph properties.


Structural Landmarking and Interaction Modelling: on Resolution Dilemmas in Graph Classification

arXiv.org Machine Learning

Graph neural networks are promising architecture for learning and inference with graph-structured data. Yet difficulties in modelling the ``parts'' and their ``interactions'' still persist in terms of graph classification, where graph-level representations are usually obtained by squeezing the whole graph into a single vector through graph pooling. From complex systems point of view, mixing all the parts of a system together can affect both model interpretability and predictive performance, because properties of a complex system arise largely from the interaction among its components. We analyze the intrinsic difficulty in graph classification under the unified concept of ``resolution dilemmas'' with learning theoretic recovery guarantees, and propose ``SLIM'', an inductive neural network model for Structural Landmarking and Interaction Modelling. It turns out, that by solving the resolution dilemmas, and leveraging explicit interacting relation between component parts of a graph to explain its complexity, SLIM is more interpretable, accurate, and offers new insight in graph representation learning.


Recognizing Predictive Substructures with Subgraph Information Bottleneck

arXiv.org Artificial Intelligence

The emergence of Graph Convolutional Network (GCN) has greatly boosted the progress of graph learning. However, two disturbing factors, noise and redundancy in graph data, and lack of interpretation for prediction results, impede further development of GCN. One solution is to recognize a predictive yet compressed subgraph to get rid of the noise and redundancy and obtain the interpretable part of the graph. This setting of subgraph is similar to the information bottleneck (IB) principle, which is less studied on graph-structured data and GCN. Inspired by the IB principle, we propose a novel subgraph information bottleneck (SIB) framework to recognize such subgraphs, named IB-subgraph. However, the intractability of mutual information and the discrete nature of graph data makes the objective of SIB notoriously hard to optimize. To this end, we introduce a bilevel optimization scheme coupled with a mutual information estimator for irregular graphs. Moreover, we propose a continuous relaxation for subgraph selection with a connectivity loss for stabilization. We further theoretically prove the error bound of our estimation scheme for mutual information and the noise-invariant nature of IB-subgraph. Extensive experiments on graph learning and large-scale point cloud tasks demonstrate the superior property of IB-subgraph.