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This paper studies unsupervised/self-supervised whole-graph representation learning, which is critical in many tasks such as molecule properties prediction in drug and material discovery. Existing methods mainly focus on preserving the local similarity structure between different graph instances but fail to discover the global semantic structure of the entire data set. In this paper, we propose a unified framework called Local-instance and Global-semantic Learning (GraphLoG) for self-supervised whole-graph representation learning. Specifically, besides preserving the local similarities, GraphLoG introduces the hierarchical prototypes to capture the global semantic clusters. An efficient online expectation-maximization (EM) algorithm is further developed for learning the model. We evaluate GraphLoG by pre-training it on massive unlabeled graphs followed by fine-tuning on downstream tasks. Extensive experiments on both chemical and biological benchmark data sets demonstrate the effectiveness of the proposed approach.

Graph Neural Networks (GNNs) are widely used for analyzing graph-structured data. Most GNN methods are highly sensitive to the quality of graph structures and usually require a perfect graph structure for learning informative embeddings. However, the pervasiveness of noise in graphs necessitates learning robust representations for real-world problems. To improve the robustness of GNN models, many studies have been proposed around the central concept of Graph Structure Learning (GSL), which aims to jointly learn an optimized graph structure and corresponding representations. Towards this end, in the presented survey, we broadly review recent progress of GSL methods for learning robust representations. Specifically, we first formulate a general paradigm of GSL, and then review state-of-the-art methods classified by how they model graph structures, followed by applications that incorporate the idea of GSL in other graph tasks. Finally, we point out some issues in current studies and discuss future directions.

There has been appreciable progress in unsupervised network representation learning (UNRL) approaches over graphs recently with flexible random-walk approaches, new optimization objectives and deep architectures. However, there is no common ground for systematic comparison of embeddings to understand their behavior for different graphs and tasks. In this paper we theoretically group different approaches under a unifying framework and empirically investigate the effectiveness of different network representation methods. In particular, we argue that most of the UNRL approaches either explicitly or implicit model and exploit context information of a node. Consequently, we propose a framework that casts a variety of approaches -- random walk based, matrix factorization and deep learning based -- into a unified context-based optimization function. We systematically group the methods based on their similarities and differences. We study the differences among these methods in detail which we later use to explain their performance differences (on downstream tasks). We conduct a large-scale empirical study considering 9 popular and recent UNRL techniques and 11 real-world datasets with varying structural properties and two common tasks -- node classification and link prediction. We find that there is no single method that is a clear winner and that the choice of a suitable method is dictated by certain properties of the embedding methods, task and structural properties of the underlying graph. In addition we also report the common pitfalls in evaluation of UNRL methods and come up with suggestions for experimental design and interpretation of results.

Clustering is a fundamental task in data analysis. Recently, deep clustering, which derives inspiration primarily from deep learning approaches, achieves state-of-the-art performance and has attracted considerable attention. Current deep clustering methods usually boost the clustering results by means of the powerful representation ability of deep learning, e.g., autoencoder, suggesting that learning an effective representation for clustering is a crucial requirement. The strength of deep clustering methods is to extract the useful representations from the data itself, rather than the structure of data, which receives scarce attention in representation learning. Motivated by the great success of Graph Convolutional Network (GCN) in encoding the graph structure, we propose a Structural Deep Clustering Network (SDCN) to integrate the structural information into deep clustering. Specifically, we design a delivery operator to transfer the representations learned by autoencoder to the corresponding GCN layer, and a dual self-supervised mechanism to unify these two different deep neural architectures and guide the update of the whole model. In this way, the multiple structures of data, from low-order to high-order, are naturally combined with the multiple representations learned by autoencoder. Furthermore, we theoretically analyze the delivery operator, i.e., with the delivery operator, GCN improves the autoencoder-specific representation as a high-order graph regularization constraint and autoencoder helps alleviate the over-smoothing problem in GCN. Through comprehensive experiments, we demonstrate that our propose model can consistently perform better over the state-of-the-art techniques.

Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such a graph-structure is available. In practice, however, real-world graphs are often noisy and incomplete or might not be available at all. With this work, we propose to jointly learn the graph structure and the parameters of graph convolutional networks (GCNs) by approximately solving a bilevel program that learns a discrete probability distribution on the edges of the graph. This allows one to apply GCNs not only in scenarios where the given graph is incomplete or corrupted but also in those where a graph is not available. We conduct a series of experiments that analyze the behavior of the proposed method and demonstrate that it outperforms related methods by a significant margin.

Because of continuous advances in mathematical programing, Mix Integer Optimization has become a competitive vis-a-vis popular regularization method for selecting features in regression problems. The approach exhibits unquestionable foundational appeal and versatility, but also poses important challenges. We tackle these challenges, reducing computational burden when tuning the sparsity bound (a parameter which is critical for effectiveness) and improving performance in the presence of feature collinearity and of signals that vary in nature and strength. Importantly, we render the approach efficient and effective in applications of realistic size and complexity - without resorting to relaxations or heuristics in the optimization, or abandoning rigorous cross-validation tuning. Computational viability and improved performance in subtler scenarios is achieved with a multi-pronged blueprint, leveraging characteristics of the Mixed Integer Programming framework and by means of whitening, a data pre-processing step.

Network embedding has become a hot research topic recently which can provide low-dimensional feature representations for many machine learning applications. Current work focuses on either (1) whether the embedding is designed as an unsupervised learning task by explicitly preserving the structural connectivity in the network, or (2) whether the embedding is a by-product during the supervised learning of a specific discriminative task in a deep neural network. In this paper, we focus on bridging the gap of the two lines of the research. We propose to adapt the Generative Adversarial model to perform network embedding, in which the generator is trying to generate vertex pairs, while the discriminator tries to distinguish the generated vertex pairs from real connections (edges) in the network. Wasserstein-1 distance is adopted to train the generator to gain better stability. We develop three variations of models, including GANE which applies cosine similarity, GANE-O1 which preserves the first-order proximity, and GANE-O2 which tries to preserves the second-order proximity of the network in the low-dimensional embedded vector space. We later prove that GANE-O2 has the same objective function as GANE-O1 when negative sampling is applied to simplify the training process in GANE-O2. Experiments with real-world network datasets demonstrate that our models constantly outperform state-of-the-art solutions with significant improvements on precision in link prediction, as well as on visualizations and accuracy in clustering tasks.

Network embedding has attracted considerable research attention recently. However, the existing methods are incapable of handling billion-scale networks, because they are computationally expensive and, at the same time, difficult to be accelerated by distributed computing schemes. To address these problems, we propose RandNE, a novel and simple billion-scale network embedding method. Specifically, we propose a Gaussian random projection approach to map the network into a low-dimensional embedding space while preserving the high-order proximities between nodes. To reduce the time complexity, we design an iterative projection procedure to avoid the explicit calculation of the high-order proximities. Theoretical analysis shows that our method is extremely efficient, and friendly to distributed computing schemes without any communication cost in the calculation. We demonstrate the efficacy of RandNE over state-of-the-art methods in network reconstruction and link prediction tasks on multiple datasets with different scales, ranging from thousands to billions of nodes and edges.

Recently, ensemble has been applied to deep metric learning to yield state-of-the-art results. Deep metric learning aims to learn deep neural networks for feature embeddings, distances of which satisfy given constraint. In deep metric learning, ensemble takes average of distances learned by multiple learners. As one important aspect of ensemble, the learners should be diverse in their feature embeddings. To this end, we propose an attention-based ensemble, which uses multiple attention masks, so that each learner can attend to different parts of the object. We also propose a divergence loss, which encourages diversity among the learners. The proposed method is applied to the standard benchmarks of deep metric learning and experimental results show that it outperforms the state-of-the-art methods by a significant margin on image retrieval tasks.

Social network analysis provides meaningful information about behavior of network members that can be used for diverse applications such as classification, link prediction. However, network analysis is computationally expensive because of feature learning for different applications. In recent years, many researches have focused on feature learning methods in social networks. Network embedding represents the network in a lower dimensional representation space with the same properties which presents a compressed representation of the network. In this paper, we introduce a novel algorithm named "CARE" for network embedding that can be used for different types of networks including weighted, directed and complex. Current methods try to preserve local neighborhood information of nodes, whereas the proposed method utilizes local neighborhood and community information of network nodes to cover both local and global structure of social networks. CARE builds customized paths, which are consisted of local and global structure of network nodes, as a basis for network embedding and uses the Skip-gram model to learn representation vector of nodes. Subsequently, stochastic gradient descent is applied to optimize our objective function and learn the final representation of nodes. Our method can be scalable when new nodes are appended to network without information loss. Parallelize generation of customized random walks is also used for speeding up CARE. We evaluate the performance of CARE on multi label classification and link prediction tasks. Experimental results on various networks indicate that the proposed method outperforms others in both Micro and Macro-f1 measures for different size of training data.