Several state-of-the-art neural graph embedding methods are based on short random walks (stochastic processes) because of their ease of computation, simplicity in capturing complex local graph properties, scalability, and interpretibility. In this work, we are interested in studying how much a probabilistic bias in this stochastic process affects the quality of the nodes picked by the process. In particular, our biased walk, with a certain probability, favors movement towards nodes whose neighborhoods bear a structural resemblance to the current node's neighborhood. We succinctly capture this neighborhood as a probability measure based on the spectrum of the node's neighborhood subgraph represented as a normalized laplacian matrix. We propose the use of a paragraph vector model with a novel Wasserstein regularization term. We empirically evaluate our approach against several state-of-the-art node embedding techniques on a wide variety of real-world datasets and demonstrate that our proposed method significantly improves upon existing methods on both link prediction and node classification tasks.
As communities represent similar opinions, similar functions, similar purposes, etc., community detection is an important and extremely useful tool in both scientific inquiry and data analytics. However, the classic methods of community detection, such as spectral clustering and statistical inference, are falling by the wayside as deep learning techniques demonstrate an increasing capacity to handle high-dimensional graph data with impressive performance. Thus, a survey of current progress in community detection through deep learning is timely. Structured into three broad research streams in this domain - deep neural networks, deep graph embedding, and graph neural networks, this article summarizes the contributions of the various frameworks, models, and algorithms in each stream along with the current challenges that remain unsolved and the future research opportunities yet to be explored.
In this paper, we~present a novel scheduling solution for a class of System-on-Chip (SoC) systems where heterogeneous chip resources (DSP, FPGA, GPU, etc.) must be efficiently scheduled for continuously arriving hierarchical jobs with their tasks represented by a directed acyclic graph. Traditionally, heuristic algorithms have been widely used for many resource scheduling domains, and Heterogeneous Earliest Finish Time (HEFT) has been a dominating state-of-the-art technique across a broad range of heterogeneous resource scheduling domains over many years. Despite their long-standing popularity, HEFT-like algorithms are known to be vulnerable to a small amount of noise added to the environment. Our Deep Reinforcement Learning (DRL)-based SoC Scheduler (DeepSoCS), capable of learning the "best" task ordering under dynamic environment changes, overcomes the brittleness of rule-based schedulers such as HEFT with significantly higher performance across different types of jobs. We~describe a DeepSoCS design process using a real-time heterogeneous SoC scheduling emulator, discuss major challenges, and present two novel neural network design features that lead to outperforming HEFT: (i) hierarchical job- and task-graph embedding; and (ii) efficient use of real-time task information in the state space. Furthermore, we~introduce effective techniques to address two fundamental challenges present in our environment: delayed consequences and joint actions. Through an extensive simulation study, we~show that our DeepSoCS exhibits the significantly higher performance of job execution time than that of HEFT with a higher level of robustness under realistic noise conditions. We~conclude with a discussion of the potential improvements for our DeepSoCS neural scheduler.
Graph embedding algorithms embed a graph into a vector space where the structure and the inherent properties of the graph are preserved. The existing graph embedding methods cannot preserve the asymmetric transitivity well, which is a critical property of directed graphs. Asymmetric transitivity depicts the correlation among directed edges, that is, if there is a directed path from u to v, then there is likely a directed edge from u to v. Asymmetric transitivity can help in capturing structures of graphs and recovering from partially observed graphs. To tackle this challenge, we propose the idea of preserving asymmetric transitivity by approximating high-order proximity which are based on asymmetric transitivity. In particular, we develop a novel graph embedding algorithm, High-Order Proximity preserved Embedding (HOPE for short), which is scalable to preserve high-order proximities of large scale graphs and capable of capturing the asymmetric transitivity. More specifically, we first derive a general formulation that cover multiple popular high-order proximity measurements, then propose a scalable embedding algorithm to approximate the high-order proximity measurements based on their general formulation. Moreover, we provide a theoretical upper bound on the RMSE (Root Mean Squared Error) of the approximation. Our empirical experiments on a synthetic dataset and three real-world datasets demonstrate that HOPE can approximate the high-order proximities significantly better than the state-of-art algorithms and outperform the state-of-art algorithms in tasks of reconstruction, link prediction and vertex recommendation.
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.
Influence maximization is a widely studied topic in network science, where the aim is to reach the maximum possible number of nodes, while only targeting a small initial set of individuals. It has critical applications in many fields, including viral marketing, information propagation, news dissemination, and vaccinations. However, the objective does not usually take into account whether the final set of influenced nodes is fair with respect to sensitive attributes, such as race or gender. Here we address fair influence maximization, aiming to reach minorities more equitably. We introduce Adversarial Graph Embeddings: we co-train an auto-encoder for graph embedding and a discriminator to discern sensitive attributes. This leads to embeddings which are similarly distributed across sensitive attributes. We then find a good initial set by clustering the embeddings. We believe we are the first to use embeddings for the task of fair influence maximization. While there are typically trade-offs between fairness and influence maximization objectives, our experiments on synthetic and real-world datasets show that our approach dramatically reduces disparity while remaining competitive with state-of-the-art influence maximization methods.
Recent studies have revealed the vulnerability of graph convolutional networks (GCNs) to edge-perturbing attacks, such as maliciously inserting or deleting graph edges. However, a theoretical proof of such vulnerability remains a big challenge, and effective defense schemes are still open issues. In this paper, we first generalize the formulation of edge-perturbing attacks and strictly prove the vulnerability of GCNs to such attacks in node classification tasks. Following this, an anonymous graph convolutional network, named AN-GCN, is proposed to counter against edge-perturbing attacks. Specifically, we present a node localization theorem to demonstrate how the GCN locates nodes during its training phase. In addition, we design a staggered Gaussian noise based node position generator, and devise a spectral graph convolution based discriminator in detecting the generated node positions. Further, we give the optimization of the above generator and discriminator. AN-GCN can classify nodes without taking their position as input. It is demonstrated that the AN-GCN is secure against edge-perturbing attacks in node classification tasks, as AN-GCN classifies nodes without the edge information and thus makes it impossible for attackers to perturb edges anymore. Extensive evaluations demonstrated the effectiveness of the general edge-perturbing attack model in manipulating the classification results of the target nodes. More importantly, the proposed AN-GCN can achieve 82.7% in node classification accuracy without the edge-reading permission, which outperforms the state-of-the-art GCN.
In this research, we improve upon the current state of the art in entity retrieval by re-ranking the result list using graph embeddings. The paper shows that graph embeddings are useful for entity-oriented search tasks. We demonstrate empirically that encoding information from the knowledge graph into (graph) embeddings contributes to a higher increase in effectiveness of entity retrieval results than using plain word embeddings. We analyze the impact of the accuracy of the entity linker on the overall retrieval effectiveness. Our analysis further deploys the cluster hypothesis to explain the observed advantages of graph embeddings over the more widely used word embeddings, for user tasks involving ranking entities.
In recent years, knowledge graph embedding becomes a pretty hot research topic of artificial intelligence and plays increasingly vital roles in various downstream applications, such as recommendation and question answering. However, existing methods for knowledge graph embedding can not make a proper trade-off between the model complexity and the model expressiveness, which makes them still far from satisfactory. To mitigate this problem, we propose a lightweight modeling framework that can achieve highly competitive relational expressiveness without increasing the model complexity. Our framework focuses on the design of scoring functions and highlights two critical characteristics: 1) facilitating sufficient feature interactions; 2) preserving both symmetry and antisymmetry properties of relations. It is noteworthy that owing to the general and elegant design of scoring functions, our framework can incorporate many famous existing methods as special cases. Moreover, extensive experiments on public benchmarks demonstrate the efficiency and effectiveness of our framework. Source codes and data can be found at \url{https://github.com/Wentao-Xu/SEEK}.
Multimodal relational data analysis has become of increasing importance in recent years, for exploring across different domains of data, such as images and their text tags obtained from social networking services (e.g., Flickr). A variety of data analysis methods have been developed for visualization; to give an example, t-Stochastic Neighbor Embedding (t-SNE) computes low-dimensional feature vectors so that their similarities keep those of the observed data vectors. However, t-SNE is designed only for a single domain of data but not for multimodal data; this paper aims at visualizing multimodal relational data consisting of data vectors in multiple domains with relations across these vectors. By extending t-SNE, we herein propose Multimodal Relational Stochastic Neighbor Embedding (MR-SNE), that (1) first computes augmented relations, where we observe the relations across domains and compute those within each of domains via the observed data vectors, and (2) jointly embeds the augmented relations to a low-dimensional space. Through visualization of Flickr and Animal with Attributes 2 datasets, proposed MR-SNE is compared with other graph embedding-based approaches; MR-SNE demonstrates the promising performance.
Predicting commuting flows based on infrastructure and land-use information is critical for urban planning and public policy development. However, it is a challenging task given the complex patterns of commuting flows. Conventional models, such as gravity model, are mainly derived from physics principles and limited by their predictive power in real-world scenarios where many factors need to be considered. Meanwhile, most existing machine learning-based methods ignore the spatial correlations and fail to model the influence of nearby regions. To address these issues, we propose Geo-contextual Multitask Embedding Learner (GMEL), a model that captures the spatial correlations from geographic contextual information for commuting flow prediction. Specifically, we first construct a geo-adjacency network containing the geographic contextual information. Then, an attention mechanism is proposed based on the framework of graph attention network (GAT) to capture the spatial correlations and encode geographic contextual information to embedding space. Two separate GATs are used to model supply and demand characteristics. A multitask learning framework is used to introduce stronger restrictions and enhance the effectiveness of the embedding representation. Finally, a gradient boosting machine is trained based on the learned embeddings to predict commuting flows. We evaluate our model using real-world datasets from New York City and the experimental results demonstrate the effectiveness of our proposal against the state of the art.
A pharmacological effect of a drug on cells, organs and systems refers to the specific biochemical interaction produced by a drug substance, which is called its mechanism of action. Drug repositioning (or drug repurposing) is a fundamental problem for the identification of new opportunities for the use of already approved or failed drugs. In this paper, we present a method based on a multi-relation unsupervised graph embedding model that learns latent representations for drugs and diseases so that the distance between these representations reveals repositioning opportunities. Once representations for drugs and diseases are obtained we learn the likelihood of new links (that is, new indications) between drugs and diseases. Known drug indications are used for learning a model that predicts potential indications. Compared with existing unsupervised graph embedding methods our method shows superior prediction performance in terms of area under the ROC curve, and we present examples of repositioning opportunities found on recent biomedical literature that were also predicted by our method.
Human-curated knowledge graphs provide critical supportive information to various natural language processing tasks, but these graphs are usually incomplete, urging auto-completion of them. Prevalent graph embedding approaches, e.g., TransE, learn structured knowledge via representing graph elements into dense embeddings and capturing their triple-level relationship with spatial distance. However, they are hardly generalizable to the elements never visited in training and are intrinsically vulnerable to graph incompleteness. In contrast, textual encoding approaches, e.g., KG-BERT, resort to graph triple's text and triple-level contextualized representations. They are generalizable enough and robust to the incompleteness, especially when coupled with pre-trained encoders. But two major drawbacks limit the performance: (1) high overheads due to the costly scoring of all possible triples in inference, and (2) a lack of structured knowledge in the textual encoder. In this paper, we follow the textual encoding paradigm and aim to alleviate its drawbacks by augmenting it with graph embedding techniques -- a complementary hybrid of both paradigms. Specifically, we partition each triple into two asymmetric parts as in translation-based graph embedding approach, and encode both parts into contextualized representations by a Siamese-style textual encoder. Built upon the representations, our model employs both deterministic classifier and spatial measurement for representation and structure learning respectively. Moreover, we develop a self-adaptive ensemble scheme to further improve the performance by incorporating triple scores from an existing graph embedding model. In experiments, we achieve state-of-the-art performance on three benchmarks and a zero-shot dataset for link prediction, with highlights of inference costs reduced by 1-2 orders of magnitude compared to a textual encoding method.
Learning knowledge graph (KG) embeddings is an emerging technique for a variety of downstream tasks such as summarization, link prediction, information retrieval, and question answering. However, most existing KG embedding models neglect space and, therefore, do not perform well when applied to (geo)spatial data and tasks. For those models that consider space, most of them primarily rely on some notions of distance. These models suffer from higher computational complexity during training while still losing information beyond the relative distance between entities. In this work, we propose a location-aware KG embedding model called SE-KGE. It directly encodes spatial information such as point coordinates or bounding boxes of geographic entities into the KG embedding space. The resulting model is capable of handling different types of spatial reasoning. We also construct a geographic knowledge graph as well as a set of geographic query-answer pairs called DBGeo to evaluate the performance of SE-KGE in comparison to multiple baselines. Evaluation results show that SE-KGE outperforms these baselines on the DBGeo dataset for geographic logic query answering task. This demonstrates the effectiveness of our spatially-explicit model and the importance of considering the scale of different geographic entities. Finally, we introduce a novel downstream task called spatial semantic lifting which links an arbitrary location in the study area to entities in the KG via some relations. Evaluation on DBGeo shows that our model outperforms the baseline by a substantial margin.
Domain Adaptation is the process of alleviating distribution gaps between data from different domains. In this paper, we show that Domain Adaptation methods using pair-wise relationships between source and target domain data can be formulated as a Graph Embedding in which the domain labels are incorporated into the structure of the intrinsic and penalty graphs. Specifically, we analyse the loss functions of three existing state-of-the-art Supervised Domain Adaptation methods and demonstrate that they perform Graph Embedding. Moreover, we highlight some generalisation and reproducibility issues related to the experimental setup commonly used to demonstrate the few-shot learning capabilities of these methods. To assess and compare Supervised Domain Adaptation methods accurately, we propose a rectified evaluation protocol, and report updated benchmarks on the standard datasets Office31 (Amazon, DSLR, and Webcam), Digits (MNIST, USPS, SVHN, and MNIST-M) and VisDA (Synthetic, Real).
Recently, there have been some breakthroughs in graph analysis by applying the graph neural networks (GNNs) following a neighborhood aggregation scheme, which demonstrate outstanding performance in many tasks. However, we observe that the parameters of the network and the embedding of nodes are represented in real-valued matrices in existing GNN-based graph embedding approaches which may limit the efficiency and scalability of these models. It is well-known that binary vector is usually much more space and time efficient than the real-valued vector. This motivates us to develop a binarized graph neural network to learn the binary representations of the nodes with binary network parameters following the GNN-based paradigm. Our proposed method can be seamlessly integrated into the existing GNN-based embedding approaches to binarize the model parameters and learn the compact embedding. Extensive experiments indicate that the proposed binarized graph neural network, namely BGN, is orders of magnitude more efficient in terms of both time and space while matching the state-of-the-art performance.
Hyperspectral image (HSI) clustering is a challenging task due to the high complexity of HSI data. Subspace clustering has been proven to be powerful for exploiting the intrinsic relationship between data points. Despite the impressive performance in the HSI clustering, traditional subspace clustering methods often ignore the inherent structural information among data. In this paper, we revisit the subspace clustering with graph convolution and present a novel subspace clustering framework called Graph Convolutional Subspace Clustering (GCSC) for robust HSI clustering. Specifically, the framework recasts the self-expressiveness property of the data into the non-Euclidean domain, which results in a more robust graph embedding dictionary. We show that traditional subspace clustering models are the special forms of our framework with the Euclidean data. Basing on the framework, we further propose two novel subspace clustering models by using the Frobenius norm, namely Efficient GCSC (EGCSC) and Efficient Kernel GCSC (EKGCSC). Both models have a globally optimal closed-form solution, which makes them easier to implement, train, and apply in practice. Extensive experiments on three popular HSI datasets demonstrate that EGCSC and EKGCSC can achieve state-of-the-art clustering performance and dramatically outperforms many existing methods with significant margins.
The task of link prediction for knowledge graphs is to predict missing relationships between entities. Knowledge graph embedding, which aims to represent entities and relations of a knowledge graph as low dimensional vectors in a continuous vector space, has achieved promising predictive performance. If an embedding model can cover different types of connectivity patterns and mapping properties of relations as many as possible, it will potentially bring more benefits for link prediction tasks. In this paper, we propose a novel embedding model, namely LineaRE, which is capable of modeling four connectivity patterns (i.e., symmetry, antisymmetry, inversion, and composition) and four mapping properties (i.e., one-to-one, one-to-many, many-to-one, and many-to-many) of relations. Specifically, we regard knowledge graph embedding as a simple linear regression task, where a relation is modeled as a linear function of two low-dimensional vector-presented entities with two weight vectors and a bias vector. Since the vectors are defined in a real number space and the scoring function of the model is linear, our model is simple and scalable to large knowledge graphs. Experimental results on multiple widely used real-world datasets show that the proposed LineaRE model significantly outperforms existing state-of-the-art models for link prediction tasks.
Combination therapy has shown to improve therapeutic efficacy while reducing side effects. Importantly, it has become an indispensable strategy to overcome resistance in antibiotics, anti-microbials, and anti-cancer drugs. Facing enormous chemical space and unclear design principles for small-molecule combinations, the computational drug-combination design has not seen generative models to meet its potential to accelerate resistance-overcoming drug combination discovery. We have developed the first deep generative model for drug combination design, by jointly embedding graph-structured domain knowledge and iteratively training a reinforcement learning-based chemical graph-set designer. First, we have developed Hierarchical Variational Graph Auto-Encoders (HVGAE) trained end-to-end to jointly embed gene-gene, gene-disease, and disease-disease networks. Novel attentional pooling is introduced here for learning disease-representations from associated genes' representations. Second, targeting diseases in learned representations, we have recast the drug-combination design problem as graph-set generation and developed a deep learning-based model with novel rewards. Specifically, besides chemical validity rewards, we have introduced a novel generative adversarial award, being generalized sliced Wasserstein, for chemically diverse molecules with distributions similar to known drugs. We have also designed a network principle-based reward for drug combinations. Numerical results indicate that, compared to graph embedding methods, HVGAE learns more informative and generalizable disease representations. Case studies on four diseases show that network-principled drug combinations tend to have low toxicity. The generated drug combinations collectively cover the disease module similar to FDA-approved drug combinations and could potentially suggest novel systems-pharmacology strategies.
Interaction between pharmacological agents can trigger unexpected adverse events. Capturing richer and more comprehensive information about drug-drug interactions (DDI) is one of the key tasks in public health and drug development. Recently, several knowledge graph embedding approaches have received increasing attention in the DDI domain due to their capability of projecting drugs and interactions into a low-dimensional feature space for predicting links and classifying triplets. However, existing methods only apply a uniformly random mode to construct negative samples. As a consequence, these samples are often too simplistic to train an effective model. In this paper, we propose a new knowledge graph embedding framework by introducing adversarial autoencoders (AAE) based on Wasserstein distances and Gumbel-Softmax relaxation for drug-drug interactions tasks. In our framework, the autoencoder is employed to generate high-quality negative samples and the hidden vector of the autoencoder is regarded as a plausible drug candidate. Afterwards, the discriminator learns the embeddings of drugs and interactions based on both positive and negative triplets. Meanwhile, in order to solve vanishing gradient problems on the discrete representation--an inherent flaw in traditional generative models--we utilize the Gumbel-Softmax relaxation and the Wasserstein distance to train the embedding model steadily. We empirically evaluate our method on two tasks, link prediction and DDI classification. The experimental results show that our framework can attain significant improvements and noticeably outperform competitive baselines.