Self-Supervised Graph Representation Learning via Global Context Prediction

To take full advantage of fast-growing unlabeled networked data, this paper introduces a novel self-supervised strategy for graph representation learning by exploiting natural supervision provided by the data itself. Inspired by human social behavior, we assume that the global context of each node is composed of all nodes in the graph since two arbitrary entities in a connected network could interact with each other via paths of varying length. Based on this, we investigate whether the global context can be a source of free and effective supervisory signals for learning useful node representations. Specifically, we randomly select pairs of nodes in a graph and train a well-designed neural net to predict the contextual position of one node relative to the other. Our underlying hypothesis is that the representations learned from such within-graph context would capture the global topology of the graph and finely characterize the similarity and differentiation between nodes, which is conducive to various downstream learning tasks. Extensive benchmark experiments including node classification, clustering, and link prediction demonstrate that our approach outperforms many state-of-the-art unsupervised methods and sometimes even exceeds the performance of supervised counterparts

Self-Supervised Learning of Contextual Embeddings for Link Prediction in Heterogeneous Networks

Representation learning methods for heterogeneous networks produce a low-dimensional vector embedding for each node that is typically fixed for all tasks involving the node. Many of the existing methods focus on obtaining a static vector representation for a node in a way that is agnostic to the downstream application where it is being used. In practice, however, downstream tasks such as link prediction require specific contextual information that can be extracted from the subgraphs related to the nodes provided as input to the task. To tackle this challenge, we develop SLiCE, a framework bridging static representation learning methods using global information from the entire graph with localized attention driven mechanisms to learn contextual node representations. We first pre-train our model in a self-supervised manner by introducing higher-order semantic associations and masking nodes, and then fine-tune our model for a specific link prediction task. Instead of training node representations by aggregating information from all semantic neighbors connected via metapaths, we automatically learn the composition of different metapaths that characterize the context for a specific task without the need for any pre-defined metapaths. SLiCE significantly outperforms both static and contextual embedding learning methods on several publicly available benchmark network datasets. We also interpret the semantic association matrix and provide its utility and relevance in making successful link predictions between heterogeneous nodes in the network

Machine Learning on Graphs: A Model and Comprehensive Taxonomy

There has been a surge of recent interest in learning representations for graph-structured data. Graph representation learning methods have generally fallen into three main categories, based on the availability of labeled data. The first, network embedding (such as shallow graph embedding or graph auto-encoders), focuses on learning unsupervised representations of relational structure. The second, graph regularized neural networks, leverages graphs to augment neural network losses with a regularization objective for semi-supervised learning. The third, graph neural networks, aims to learn differentiable functions over discrete topologies with arbitrary structure. However, despite the popularity of these areas there has been surprisingly little work on unifying the three paradigms. Here, we aim to bridge the gap between graph neural networks, network embedding and graph regularization models. We propose a comprehensive taxonomy of representation learning methods for graph-structured data, aiming to unify several disparate bodies of work. Specifically, we propose a Graph Encoder Decoder Model (GRAPHEDM), which generalizes popular algorithms for semi-supervised learning on graphs (e.g. GraphSage, Graph Convolutional Networks, Graph Attention Networks), and unsupervised learning of graph representations (e.g. DeepWalk, node2vec, etc) into a single consistent approach. To illustrate the generality of this approach, we fit over thirty existing methods into this framework. We believe that this unifying view both provides a solid foundation for understanding the intuition behind these methods, and enables future research in the area

Strategies for Pre-training Graph Neural Networks

Many applications of machine learning require a model to make accurate pre-dictions on test examples that are distributionally different from training ones, while task-specific labels are scarce during training. An effective approach to this challenge is to pre-train a model on related tasks where data is abundant, and then fine-tune it on a downstream task of interest. While pre-training has been effective in many language and vision domains, it remains an open question how to effectively use pre-training on graph datasets. In this paper, we develop a new strategy and self-supervised methods for pre-training Graph Neural Networks (GNNs). The key to the success of our strategy is to pre-train an expressive GNN at the level of individual nodes as well as entire graphs so that the GNN can learn useful local and global representations simultaneously. We systematically study pre-training on multiple graph classification datasets. We find that naive strategies, which pre-train GNNs at the level of either entire graphs or individual nodes, give limited improvement and can even lead to negative transfer on many downstream tasks. In contrast, our strategy avoids negative transfer and improves generalization significantly across downstream tasks, leading up to 9.4% absolute improvements in ROC-AUC over non-pre-trained models and achieving state-of-the-art performance for molecular property prediction and protein function prediction.Comment: Accepted as a spotlight to ICLR 202

Mix-and-Match Tuning for Self-Supervised Semantic Segmentation

Deep convolutional networks for semantic image segmentation typically require large-scale labeled data, e.g. ImageNet and MS COCO, for network pre-training. To reduce annotation efforts, self-supervised semantic segmentation is recently proposed to pre-train a network without any human-provided labels. The key of this new form of learning is to design a proxy task (e.g. image colorization), from which a discriminative loss can be formulated on unlabeled data. Many proxy tasks, however, lack the critical supervision signals that could induce discriminative representation for the target image segmentation task. Thus self-supervision's performance is still far from that of supervised pre-training. In this study, we overcome this limitation by incorporating a "mix-and-match" (M&M) tuning stage in the self-supervision pipeline. The proposed approach is readily pluggable to many self-supervision methods and does not use more annotated samples than the original process. Yet, it is capable of boosting the performance of target image segmentation task to surpass fully-supervised pre-trained counterpart. The improvement is made possible by better harnessing the limited pixel-wise annotations in the target dataset. Specifically, we first introduce the "mix" stage, which sparsely samples and mixes patches from the target set to reflect rich and diverse local patch statistics of target images. A "match" stage then forms a class-wise connected graph, which can be used to derive a strong triplet-based discriminative loss for fine-tuning the network. Our paradigm follows the standard practice in existing self-supervised studies and no extra data or label is required. With the proposed M&M approach, for the first time, a self-supervision method can achieve comparable or even better performance compared to its ImageNet pre-trained counterpart on both PASCAL VOC2012 dataset and CityScapes dataset.Comment: To appear in AAAI 2018 as a spotlight paper. More details at the project page: http://mmlab.ie.cuhk.edu.hk/projects/M%26M

Semi-Supervised Learning on Graphs Based on Local Label Distributions

Most approaches that tackle the problem of node classification consider nodes to be similar, if they have shared neighbors or are close to each other in the graph. Recent methods for attributed graphs additionally take attributes of neighboring nodes into account. We argue that the class labels of the neighbors bear important information and considering them helps to improve classification quality. Two nodes which are similar based on class labels in their neighborhood do not need to be close-by in the graph and may even belong to different connected components. In this work, we propose a novel approach for the semi-supervised node classification. Precisely, we propose a new node embedding which is based on the class labels in the local neighborhood of a node. We show that this is a different setting from attribute-based embeddings and thus, we propose a new method to learn label-based node embeddings which can mirror a variety of relations between the class labels of neighboring nodes. Our experimental evaluation demonstrates that our new methods can significantly improve the prediction quality on real world data sets

Semi-Supervised Graph Classification: A Hierarchical Graph Perspective

Node classification and graph classification are two graph learning problems that predict the class label of a node and the class label of a graph respectively. A node of a graph usually represents a real-world entity, e.g., a user in a social network, or a protein in a protein-protein interaction network. In this work, we consider a more challenging but practically useful setting, in which a node itself is a graph instance. This leads to a hierarchical graph perspective which arises in many domains such as social network, biological network and document collection. For example, in a social network, a group of people with shared interests forms a user group, whereas a number of user groups are interconnected via interactions or common members. We study the node classification problem in the hierarchical graph where a `node' is a graph instance, e.g., a user group in the above example. As labels are usually limited in real-world data, we design two novel semi-supervised solutions named \underline{SE}mi-supervised gr\underline{A}ph c\underline{L}assification via \underline{C}autious/\underline{A}ctive \underline{I}teration (or SEAL-C/AI in short). SEAL-C/AI adopt an iterative framework that takes turns to build or update two classifiers, one working at the graph instance level and the other at the hierarchical graph level. To simplify the representation of the hierarchical graph, we propose a novel supervised, self-attentive graph embedding method called SAGE, which embeds graph instances of arbitrary size into fixed-length vectors. Through experiments on synthetic data and Tencent QQ group data, we demonstrate that SEAL-C/AI not only outperform competing methods by a significant margin in terms of accuracy/Macro-F1, but also generate meaningful interpretations of the learned representations.Comment: 12 pages, WWW-201

Semi-supervised Learning with Contrastive Predicative Coding

Semi-supervised learning (SSL) provides a powerful framework for leveraging unlabeled data when labels are limited or expensive to obtain. SSL algorithms based on deep neural networks have recently proven successful on standard benchmark tasks. However, many of them have thus far been either inflexible, inefficient or non-scalable. This paper explores recently developed contrastive predictive coding technique to improve discriminative power of deep learning models when a large portion of labels are absent. Two models, cpc-SSL and a class conditional variant~(ccpc-SSL) are presented. They effectively exploit the unlabeled data by extracting shared information between different parts of the (high-dimensional) data. The proposed approaches are inductive, and scale well to very large datasets like ImageNet, making them good candidates in real-world large scale applications.Comment: 6 pages, 4 figures, conferenc

Machine Learning with World Knowledge: The Position and Survey

Machine learning has become pervasive in multiple domains, impacting a wide variety of applications, such as knowledge discovery and data mining, natural language processing, information retrieval, computer vision, social and health informatics, ubiquitous computing, etc. Two essential problems of machine learning are how to generate features and how to acquire labels for machines to learn. Particularly, labeling large amount of data for each domain-specific problem can be very time consuming and costly. It has become a key obstacle in making learning protocols realistic in applications. In this paper, we will discuss how to use the existing general-purpose world knowledge to enhance machine learning processes, by enriching the features or reducing the labeling work. We start from the comparison of world knowledge with domain-specific knowledge, and then introduce three key problems in using world knowledge in learning processes, i.e., explicit and implicit feature representation, inference for knowledge linking and disambiguation, and learning with direct or indirect supervision. Finally we discuss the future directions of this research topic

Not-so-supervised: a survey of semi-supervised, multi-instance, and transfer learning in medical image analysis

Machine learning (ML) algorithms have made a tremendous impact in the field of medical imaging. While medical imaging datasets have been growing in size, a challenge for supervised ML algorithms that is frequently mentioned is the lack of annotated data. As a result, various methods which can learn with less/other types of supervision, have been proposed. We review semi-supervised, multiple instance, and transfer learning in medical imaging, both in diagnosis/detection or segmentation tasks. We also discuss connections between these learning scenarios, and opportunities for future research.Comment: Submitted to Medical Image Analysi