We present a scalable approach for semi-supervised learning on graph-structured data that is based on an efficient variant of convolutional neural networks which operate directly on graphs. We motivate the choice of our convolutional architecture via a localized first-order approximation of spectral graph convolutions. Our model scales linearly in the number of graph edges and learns hidden layer representations that encode both local graph structure and features of nodes. In a number of experiments on citation networks and on a knowledge graph dataset we demonstrate that our approach outperforms related methods by a significant margin.
Graph embedding provides an efficient solution for graph analysis by converting the graph into a low-dimensional space which preserves the structure information. In contrast to the graph structure data, the i.i.d. node embedding can be processed efficiently in terms of both time and space. Current semi-supervised graph embedding algorithms assume the labelled nodes are given, which may not be always true in the real world. While manually label all training data is inapplicable, how to select the subset of training data to label so as to maximize the graph analysis task performance is of great importance. This motivates our proposed active graph embedding (AGE) framework, in which we design a general active learning query strategy for any semi-supervised graph embedding algorithm. AGE selects the most informative nodes as the training labelled nodes based on the graphical information (i.e., node centrality) as well as the learnt node embedding (i.e., node classification uncertainty and node embedding representativeness). Different query criteria are combined with the time-sensitive parameters which shift the focus from graph based query criteria to embedding based criteria as the learning progresses. Experiments have been conducted on three public data sets and the results verified the effectiveness of each component of our query strategy and the power of combining them using time-sensitive parameters. Our code is available online at: https://github.com/vwz/AGE.
The rise of graph-structured data such as social networks, regulatory networks, citation graphs, and functional brain networks, in combination with resounding success of deep learning in various applications, has brought the interest in generalizing deep learning models to non-Euclidean domains. In this paper, we introduce a new spectral domain convolutional architecture for deep learning on graphs. The core ingredient of our model is a new class of parametric rational complex functions (Cayley polynomials) allowing to efficiently compute spectral filters on graphs that specialize on frequency bands of interest. Our model generates rich spectral filters that are localized in space, scales linearly with the size of the input data for sparsely-connected graphs, and can handle different constructions of Laplacian operators. Extensive experimental results show the superior performance of our approach, in comparison to other spectral domain convolutional architectures, on spectral image classification, community detection, vertex classification and matrix completion tasks.
Network embedding leverages the node proximity manifested to learn a low-dimensional node vector representation for each node in the network. The learned embeddings could advance various learning tasks such as node classification, network clustering, and link prediction. Most, if not all, of the existing works, are overwhelmingly performed in the context of plain and static networks. Nonetheless, in reality, network structure often evolves over time with addition/deletion of links and nodes. Also, a vast majority of real-world networks are associated with a rich set of node attributes, and their attribute values are also naturally changing, with the emerging of new content patterns and the fading of old content patterns. These changing characteristics motivate us to seek an effective embedding representation to capture network and attribute evolving patterns, which is of fundamental importance for learning in a dynamic environment. To our best knowledge, we are the first to tackle this problem with the following two challenges: (1) the inherently correlated network and node attributes could be noisy and incomplete, it necessitates a robust consensus representation to capture their individual properties and correlations; (2) the embedding learning needs to be performed in an online fashion to adapt to the changes accordingly. In this paper, we tackle this problem by proposing a novel dynamic attributed network embedding framework - DANE. In particular, DANE first provides an offline method for a consensus embedding and then leverages matrix perturbation theory to maintain the freshness of the end embedding results in an online manner. We perform extensive experiments on both synthetic and real attributed networks to corroborate the effectiveness and efficiency of the proposed framework.
Supervised learning on molecules has incredible potential to be useful in chemistry, drug discovery, and materials science. Luckily, several promising and closely related neural network models invariant to molecular symmetries have already been described in the literature. These models learn a message passing algorithm and aggregation procedure to compute a function of their entire input graph. At this point, the next step is to find a particularly effective variant of this general approach and apply it to chemical prediction benchmarks until we either solve them or reach the limits of the approach. In this paper, we reformulate existing models into a single common framework we call Message Passing Neural Networks (MPNNs) and explore additional novel variations within this framework. Using MPNNs we demonstrate state of the art results on an important molecular property prediction benchmark; these results are strong enough that we believe future work should focus on datasets with larger molecules or more accurate ground truth labels.
Implementation and experiments of graph embedding algorithms.deep walk,LINE(Large-scale Information Network Embedding),node2vec,SDNE(Structural Deep Network Embedding),struc2vec
We propose a neural embedding algorithm called Network Vector, which learns distributed representations of nodes and the entire networks simultaneously. By embedding networks in a low-dimensional space, the algorithm allows us to compare networks in terms of structural similarity and to solve outstanding predictive problems. Unlike alternative approaches that focus on node level features, we learn a continuous global vector that captures each node's global context by maximizing the predictive likelihood of random walk paths in the network. Our algorithm is scalable to real world graphs with many nodes. We evaluate our algorithm on datasets from diverse domains, and compare it with state-of-the-art techniques in node classification, role discovery and concept analogy tasks. The empirical results show the effectiveness and the efficiency of our algorithm.
Most of the existing graph embedding methods focus on nodes, which aim to output a vector representation for each node in the graph such that two nodes being "close" on the graph are close too in the low-dimensional space. Despite the success of embedding individual nodes for graph analytics, we notice that an important concept of embedding communities (i.e., groups of nodes) is missing. Embedding communities is useful, not only for supporting various community-level applications, but also to help preserve community structure in graph embedding. In fact, we see community embedding as providing a higher-order proximity to define the node closeness, whereas most of the popular graph embedding methods focus on first-order and/or second-order proximities. To learn the community embedding, we hinge upon the insight that community embedding and node embedding reinforce with each other. As a result, we propose ComEmbed, the first community embedding method, which jointly optimizes the community embedding and node embedding together. We evaluate ComEmbed on real-world data sets. We show it outperforms the state-of-the-art baselines in both tasks of node classification and community prediction.
Graph-structured data appears frequently in domains including chemistry, natural language semantics, social networks, and knowledge bases. In this work, we study feature learning techniques for graph-structured inputs. Our starting point is previous work on Graph Neural Networks (Scarselli et al., 2009), which we modify to use gated recurrent units and modern optimization techniques and then extend to output sequences. The result is a flexible and broadly useful class of neural network models that has favorable inductive biases relative to purely sequence-based models (e.g., LSTMs) when the problem is graph-structured. We demonstrate the capabilities on some simple AI (bAbI) and graph algorithm learning tasks. We then show it achieves state-of-the-art performance on a problem from program verification, in which subgraphs need to be matched to abstract data structures.
Automatic feature learning algorithms are at the forefront of modern day machine learning research. We present a novel algorithm, supervised Q-walk, which applies Q-learning to generate random walks on graphs such that the walks prove to be useful for learning node features suitable for tackling with the node classification problem. We present another novel algorithm, k-hops neighborhood based confidence values learner, which learns confidence values of labels for unlabelled nodes in the network without first learning the node embedding. These confidence values aid in learning an apt reward function for Q-learning. We demonstrate the efficacy of supervised Q-walk approach over existing state-of-the-art random walk based node embedding learners in solving the single / multi-label multi-class node classification problem using several real world datasets. Summarising, our approach represents a novel state-of-the-art technique to learn features, for nodes in networks, tailor-made for dealing with the node classification problem.
In this paper, we presented a novel convolutional neural network framework for graph modeling, with the introduction of two new modules specially designed for graph-structured data: the $k$-th order convolution operator and the adaptive filtering module. Importantly, our framework of High-order and Adaptive Graph Convolutional Network (HA-GCN) is a general-purposed architecture that fits various applications on both node and graph centrics, as well as graph generative models. We conducted extensive experiments on demonstrating the advantages of our framework. Particularly, our HA-GCN outperforms the state-of-the-art models on node classification and molecule property prediction tasks. It also generates 32% more real molecules on the molecule generation task, both of which will significantly benefit real-world applications such as material design and drug screening.
The predictive power and overall computational efficiency of Diffusion-convolutional neural networks make them an attractive choice for node classification tasks. However, a naive dense-tensor-based implementation of DCNNs leads to $\mathcal{O}(N^2)$ memory complexity which is prohibitive for large graphs. In this paper, we introduce a simple method for thresholding input graphs that provably reduces memory requirements of DCNNs to O(N) (i.e. linear in the number of nodes in the input) without significantly affecting predictive performance.
Graph embedding methods represent nodes in a continuous vector space, preserving information from the graph (e.g. by sampling random walks). There are many hyper-parameters to these methods (such as random walk length) which have to be manually tuned for every graph. In this paper, we replace random walk hyper-parameters with trainable parameters that we automatically learn via backpropagation. In particular, we learn a novel attention model on the power series of the transition matrix, which guides the random walk to optimize an upstream objective. Unlike previous approaches to attention models, the method that we propose utilizes attention parameters exclusively on the data (e.g. on the random walk), and not used by the model for inference. We experiment on link prediction tasks, as we aim to produce embeddings that best-preserve the graph structure, generalizing to unseen information. We improve state-of-the-art on a comprehensive suite of real world datasets including social, collaboration, and biological networks. Adding attention to random walks can reduce the error by 20% to 45% on datasets we attempted. Further, our learned attention parameters are different for every graph, and our automatically-found values agree with the optimal choice of hyper-parameter if we manually tune existing methods.
Knowledge graphs enable a wide variety of applications, including question answering and information retrieval. Despite the great effort invested in their creation and maintenance, even the largest (e.g., Yago, DBPedia or Wikidata) remain incomplete. We introduce Relational Graph Convolutional Networks (R-GCNs) and apply them to two standard knowledge base completion tasks: Link prediction (recovery of missing facts, i.e. subject-predicate-object triples) and entity classification (recovery of missing entity attributes). R-GCNs are related to a recent class of neural networks operating on graphs, and are developed specifically to deal with the highly multi-relational data characteristic of realistic knowledge bases. We demonstrate the effectiveness of R-GCNs as a stand-alone model for entity classification. We further show that factorization models for link prediction such as DistMult can be significantly improved by enriching them with an encoder model to accumulate evidence over multiple inference steps in the relational graph, demonstrating a large improvement of 29.8% on FB15k-237 over a decoder-only baseline.
Learning low-dimensional representations of networks has proved effective in a variety of tasks such as node classification, link prediction and network visualization. Existing methods can effectively encode different structural properties into the representations, such as neighborhood connectivity patterns, global structural role similarities and other high-order proximities. However, except for objectives to capture network structural properties, most of them suffer from lack of additional constraints for enhancing the robustness of representations. In this paper, we aim to exploit the strengths of generative adversarial networks in capturing latent features, and investigate its contribution in learning stable and robust graph representations. Specifically, we propose an Adversarial Network Embedding (ANE) framework, which leverages the adversarial learning principle to regularize the representation learning. It consists of two components, i.e., a structure preserving component and an adversarial learning component. The former component aims to capture network structural properties, while the latter contributes to learning robust representations by matching the posterior distribution of the latent representations to given priors. As shown by the empirical results, our method is competitive with or superior to state-of-the-art approaches on benchmark network embedding tasks.
The goal of graph representation learning is to embed each vertex in a graph into a low-dimensional vector space. Existing graph representation learning methods can be classified into two categories: generative models that learn the underlying connectivity distribution in the graph, and discriminative models that predict the probability of edge existence between a pair of vertices. In this paper, we propose GraphGAN, an innovative graph representation learning framework unifying above two classes of methods, in which the generative model and discriminative model play a game-theoretical minimax game. Specifically, for a given vertex, the generative model tries to fit its underlying true connectivity distribution over all other vertices and produces "fake" samples to fool the discriminative model, while the discriminative model tries to detect whether the sampled vertex is from ground truth or generated by the generative model. With the competition between these two models, both of them can alternately and iteratively boost their performance. Moreover, when considering the implementation of generative model, we propose a novel graph softmax to overcome the limitations of traditional softmax function, which can be proven satisfying desirable properties of normalization, graph structure awareness, and computational efficiency. Through extensive experiments on real-world datasets, we demonstrate that GraphGAN achieves substantial gains in a variety of applications, including link prediction, node classification, and recommendation, over state-of-the-art baselines.
Graph embedding has attracted increasing attention due to its critical application in social network analysis. Most existing algorithms for graph embedding only rely on the typology information and fail to use the copious information in nodes as well as edges. As a result, their performance for many tasks may not be satisfactory. In this paper, we proposed a novel and general framework of representation learning for graph with rich text information through constructing a bipartite heterogeneous network. Specially, we designed a biased random walk to explore the constructed heterogeneous network with the notion of flexible neighborhood. The efficacy of our method is demonstrated by extensive comparison experiments with several baselines on various datasets. It improves the Micro-F1 and Macro-F1 of node classification by 10% and 7% on Cora dataset.
Many interesting problems in machine learning are being revisited with new deep learning tools. For graph-based semisupervised learning, a recent important development is graph convolutional networks (GCNs), which nicely integrate local vertex features and graph topology in the convolutional layers. Although the GCN model compares favorably with other state-of-the-art methods, its mechanisms are not clear and it still requires a considerable amount of labeled data for validation and model selection. In this paper, we develop deeper insights into the GCN model and address its fundamental limits. First, we show that the graph convolution of the GCN model is actually a special form of Laplacian smoothing, which is the key reason why GCNs work, but it also brings potential concerns of over-smoothing with many convolutional layers. Second, to overcome the limits of the GCN model with shallow architectures, we propose both co-training and self-training approaches to train GCNs. Our approaches significantly improve GCNs in learning with very few labels, and exempt them from requiring additional labels for validation. Extensive experiments on benchmarks have verified our theory and proposals.
The graph convolutional networks (GCN) recently proposed by Kipf and Welling are an effective graph model for semi-supervised learning. This model, however, was originally designed to be learned with the presence of both training and test data. Moreover, the recursive neighborhood expansion across layers poses time and memory challenges for training with large, dense graphs. To relax the requirement of simultaneous availability of test data, we interpret graph convolutions as integral transforms of embedding functions under probability measures. Such an interpretation allows for the use of Monte Carlo approaches to consistently estimate the integrals, which in turn leads to a batched training scheme as we propose in this work---FastGCN. Enhanced with importance sampling, FastGCN not only is efficient for training but also generalizes well for inference. We show a comprehensive set of experiments to demonstrate its effectiveness compared with GCN and related models. In particular, training is orders of magnitude more efficient while predictions remain comparably accurate.
Graph is an important data representation which appears in a wide diversity of real-world scenarios. Effective graph analytics provides users a deeper understanding of what is behind the data, and thus can benefit a lot of useful applications such as node classification, node recommendation, link prediction, etc. However, most graph analytics methods suffer the high computation and space cost. Graph embedding is an effective yet efficient way to solve the graph analytics problem. It converts the graph data into a low dimensional space in which the graph structural information and graph properties are maximally preserved. In this survey, we conduct a comprehensive review of the literature in graph embedding. We first introduce the formal definition of graph embedding as well as the related concepts. After that, we propose two taxonomies of graph embedding which correspond to what challenges exist in different graph embedding problem settings and how the existing work address these challenges in their solutions. Finally, we summarize the applications that graph embedding enables and suggest four promising future research directions in terms of computation efficiency, problem settings, techniques and application scenarios.