Attributed graph embedding, which learns vector representations from graph topology and node features, is a challenging task for graph analysis. Recently, methods based on graph convolutional networks (GCNs) have made great progress on this task. However,existing GCN-based methods have three major drawbacks. Firstly,our experiments indicate that the entanglement of graph convolutional filters and weight matrices will harm both the performance and robustness. Secondly, we show that graph convolutional filters in these methods reveal to be special cases of generalized Laplacian smoothing filters, but they do not preserve optimal low-pass characteristics. Finally, the training objectives of existing algorithms are usually recovering the adjacency matrix or feature matrix, which are not always consistent with real-world applications. To address these issues, we propose Adaptive Graph Encoder (AGE), a novel attributed graph embedding framework. AGE consists of two modules: (1) To better alleviate the high-frequency noises in the node features, AGE first applies a carefully-designed Laplacian smoothing filter. (2) AGE employs an adaptive encoder that iteratively strengthens the filtered features for better node embeddings. We conduct experiments using four public benchmark datasets to validate AGE on node clustering and link prediction tasks. Experimental results show that AGE consistently outperforms state-of-the-art graph embedding methods considerably on these tasks.
Extracting information from real-world large networks is a key challenge nowadays. For instance, computing a node centrality may become unfeasible depending on the intended centrality due to its computational cost. One solution is to develop fast methods capable of approximating network centralities. Here, we propose an approach for efficiently approximating node centralities for large networks using Neural Networks and Graph Embedding techniques. Our proposed model, entitled Network Centrality Approximation using Graph Embedding (NCA-GE), uses the adjacency matrix of a graph and a set of features for each node (here, we use only the degree) as input and computes the approximate desired centrality rank for every node. NCA-GE has a time complexity of $O(|E|)$, $E$ being the set of edges of a graph, making it suitable for large networks. NCA-GE also trains pretty fast, requiring only a set of a thousand small synthetic scale-free graphs (ranging from 100 to 1000 nodes each), and it works well for different node centralities, network sizes, and topologies. Finally, we compare our approach to the state-of-the-art method that approximates centrality ranks using the degree and eigenvector centralities as input, where we show that the NCA-GE outperforms the former in a variety of scenarios.
Knowledge graph completion is an important task that aims to predict the missing relational link between entities. Knowledge graph embedding methods perform this task by representing entities and relations as embedding vectors and modeling their interactions to compute the matching score of each triple. Previous work has usually treated each embedding as a whole and has modeled the interactions between these whole embeddings, potentially making the model excessively expensive or requiring specially designed interaction mechanisms. In this work, we propose the multi-partition embedding interaction (MEI) model with block term format to systematically address this problem. MEI divides each embedding into a multi-partition vector to efficiently restrict the interactions. Each local interaction is modeled with the Tucker tensor format and the full interaction is modeled with the block term tensor format, enabling MEI to control the trade-off between expressiveness and computational cost, learn the interaction mechanisms from data automatically, and achieve state-of-the-art performance on the link prediction task. In addition, we theoretically study the parameter efficiency problem and derive a simple empirically verified criterion for optimal parameter trade-off. We also apply the framework of MEI to provide a new generalized explanation for several specially designed interaction mechanisms in previous models. The source code is released at https://github.com/tranhungnghiep/MEI-KGE.
Various classes of Graph Neural Networks (GNN) have been proposed and shown to be successful in a wide range of applications with graph structured data. In this paper, we propose a theoretical framework able to compare the expressive power of these GNN architectures. The current universality theorems only apply to intractable classes of GNNs. Here, we prove the first approximation guarantees for practical GNNs, paving the way for a better understanding of their generalization. Our theoretical results are proved for invariant GNNs computing a graph embedding (permutation of the nodes of the input graph does not affect the output) and equivariant GNNs computing an embedding of the nodes (permutation of the input permutes the output). We show that Folklore Graph Neural Networks (FGNN), which are tensor based GNNs augmented with matrix multiplication are the most expressive architectures proposed so far for a given tensor order. We illustrate our results on the Quadratic Assignment Problem (a NP-Hard combinatorial problem) by showing that FGNNs are able to learn how to solve the problem, leading to much better average performances than existing algorithms (based on spectral, SDP or other GNNs architectures). On a practical side, we also implement masked tensors to handle batches of graphs of varying sizes.
Much of biomedical and healthcare data is encoded in discrete, symbolic form such as text and medical codes. There is a wealth of expert-curated biomedical domain knowledge stored in knowledge bases and ontologies, but the lack of reliable methods for learning knowledge representation has limited their usefulness in machine learning applications. While text-based representation learning has significantly improved in recent years through advances in natural language processing, attempts to learn biomedical concept embeddings so far have been lacking. A recent family of models called knowledge graph embeddings have shown promising results on general domain knowledge graphs, and we explore their capabilities in the biomedical domain. We train several state-of-the-art knowledge graph embedding models on the SNOMED-CT knowledge graph, provide a benchmark with comparison to existing methods and in-depth discussion on best practices, and make a case for the importance of leveraging the multi-relational nature of knowledge graphs for learning biomedical knowledge representation. The embeddings, code, and materials will be made available to the communitY.
The heterogeneity in recently published knowledge graph embedding models' implementations, training, and evaluation has made fair and thorough comparisons difficult. In order to assess the reproducibility of previously published results, we re-implemented and evaluated 21 interaction models in the PyKEEN software package. Here, we outline which results could be reproduced with their reported hyper-parameters, which could only be reproduced with alternate hyper-parameters, and which could not be reproduced at all as well as provide insight as to why this might be the case. We then performed a large-scale benchmarking on four datasets with several thousands of experiments and 24,804 GPU hours of computation time. We present insights gained as to best practices, best configurations for each model, and where improvements could be made over previously published best configurations. Our results highlight that the combination of model architecture, training approach, loss function, and the explicit modeling of inverse relations is crucial for a model's performances, and not only determined by the model architecture. We provide evidence that several architectures can obtain results competitive to the state-of-the-art when configured carefully. We have made all code, experimental configurations, results, and analyses that lead to our interpretations available at https://github.com/pykeen/pykeen and https://github.com/pykeen/benchmarking
In this paper, we propose an end-to-end graph learning framework, namely Iterative Deep Graph Learning (IDGL), for jointly and iteratively learning graph structure and graph embedding. The key rationale of IDGL is to learn a better graph structure based on better node embeddings, and vice versa (i.e., better node embeddings based on a better graph structure). Our iterative method dynamically stops when the learned graph structure approaches close enough to the graph optimized for the downstream prediction task. In addition, we cast the graph learning problem as a similarity metric learning problem and leverage adaptive graph regularization for controlling the quality of the learned graph. Finally, combining the anchor-based approximation technique, we further propose a scalable version of IDGL, namely IDGL-Anch, which significantly reduces the time and space complexity of IDGL without compromising the performance. Our extensive experiments on nine benchmarks show that our proposed IDGL models can consistently outperform or match the state-of-the-art baselines. Furthermore, IDGL can be more robust to adversarial graphs and cope with both transductive and inductive learning.
General graphs are difficult for learning due to their irregular structures. Existing works employ message passing along graph edges to extract local patterns using customized graph kernels, but few of them are effective for the integration of such local patterns into global features. In contrast, in this paper we study the methods to transfer the graphs into trees so that explicit orders are learned to direct the feature integration from local to global. To this end, we apply the breadth first search (BFS) to construct trees from the graphs, which adds direction to the graph edges from the center node to the peripheral nodes. In addition, we proposed a novel projection scheme that transfer the trees to image representations, which is suitable for conventional convolution neural networks (CNNs) and recurrent neural networks (RNNs). To best learn the patterns from the graph-tree-images, we propose TreeRNN, a 2D RNN architecture that recurrently integrates the image pixels by rows and columns to help classify the graph categories. We evaluate the proposed method on several graph classification datasets, and manage to demonstrate comparable accuracy with the state-of-the-art on MUTAG, PTC-MR and NCI1 datasets.
We present Wasserstein Embedding for Graph Learning (WEGL), a novel and fast framework for embedding entire graphs in a vector space, in which various machine learning models are applicable for graph-level prediction tasks. We leverage new insights on defining similarity between graphs as a function of the similarity between their node embedding distributions. Specifically, we use the Wasserstein distance to measure the dissimilarity between node embeddings of different graphs. Unlike prior work, we avoid pairwise calculation of distances between graphs and reduce the computational complexity from quadratic to linear in the number of graphs. WEGL calculates Monge maps from a reference distribution to each node embedding and, based on these maps, creates a fixed-sized vector representation of the graph. We evaluate our new graph embedding approach on various benchmark graph-property prediction tasks, showing state-of-the-art classification performance while having superior computational efficiency. The code is available at https://github.com/navid-naderi/WEGL.
Recently, a considerable literature has grown up around the theme of Graph Convolutional Network (GCN). How to effectively leverage the rich structural information in complex graphs, such as knowledge graphs with heterogeneous types of entities and relations, is a primary open challenge in the field. Most GCN methods are either restricted to graphs with a homogeneous type of edges (e.g., citation links only), or focusing on representation learning for nodes only instead of jointly propagating and updating the embeddings of both nodes and edges for target-driven objectives. This paper addresses these limitations by proposing a novel framework, namely the Knowledge Embedding based Graph Convolutional Network (KE-GCN), which combines the power of GCNs in graph-based belief propagation and the strengths of advanced knowledge embedding (a.k.a. knowledge graph embedding) methods, and goes beyond. Our theoretical analysis shows that KE-GCN offers an elegant unification of several well-known GCN methods as specific cases, with a new perspective of graph convolution. Experimental results on benchmark datasets show the advantageous performance of KE-GCN over strong baseline methods in the tasks of knowledge graph alignment and entity classification.
Similarity learning is a general problem to elicit useful representations by predicting the relationship between a pair of patterns. This problem is related to various important preprocessing tasks such as metric learning, kernel learning, and contrastive learning. A classifier built upon the representations is expected to perform well in downstream classification; however, little theory has been given in literature so far and thereby the relationship between similarity and classification has remained elusive. Therefore, we tackle a fundamental question: can similarity information provably leads a model to perform well in downstream classification? In this paper, we reveal that a product-type formulation of similarity learning is strongly related to an objective of binary classification. We further show that these two different problems are explicitly connected by an excess risk bound. Consequently, our results elucidate that similarity learning is capable of solving binary classification by directly eliciting a decision boundary.
Performing link prediction using knowledge graph embedding models has become a popular approach for knowledge graph completion. Such models employ a transformation function that maps nodes via edges into a vector space in order to measure the likelihood of the links. While mapping the individual nodes, the structure of subgraphs is also transformed. Most of the embedding models designed in Euclidean geometry usually support a single transformation type - often translation or rotation, which is suitable for learning on graphs with small differences in neighboring subgraphs. However, multi-relational knowledge graphs often include multiple sub-graph structures in a neighborhood (e.g. combinations of path and loop structures), which current embedding models do not capture well. To tackle this problem, we propose a novel KGE model (5*E) in projective geometry, which supports multiple simultaneous transformations - specifically inversion, reflection, translation, rotation, and homothety. The model has several favorable theoretical properties and subsumes the existing approaches. It outperforms them on the most widely used link prediction benchmarks
Graph embedding techniques, which learn low-dimensional representations of a graph, are achieving state-of-the-art performance in many graph mining tasks. Most existing embedding algorithms assign a single vector to each node, implicitly assuming that a single representation is enough to capture all characteristics of the node. However, across many domains, it is common to observe pervasively overlapping community structure, where most nodes belong to multiple communities, playing different roles depending on the contexts. Here, we propose persona2vec, a graph embedding framework that efficiently learns multiple representations of nodes based on their structural contexts. Using link prediction-based evaluation, we show that our framework is significantly faster than the existing state-of-the-art model while achieving better performance.
Fraud review detection is a hot research topic inrecent years. The Cold-start is a particularly new but significant problem referring to the failure of a detection system to recognize the authenticity of a new user. State-of-the-art solutions employ a translational knowledge graph embedding approach (TransE) to model the interaction of the components of a review system. However, these approaches suffer from the limitation of TransEin handling N-1 relations and the narrow scope of a single classification task, i.e., detecting fraudsters only. In this paper, we model a review system as a Heterogeneous InformationNetwork (HIN) which enables a unique representation to every component and performs graph inductive learning on the review data through aggregating features of nearby nodes. HIN with graph induction helps to address the camouflage issue (fraudsterswith genuine reviews) which has shown to be more severe when it is coupled with cold-start, i.e., new fraudsters with genuine first reviews. In this research, instead of focusing only on one component, detecting either fraud reviews or fraud users (fraudsters), vector representations are learnt for each component, enabling multi-component classification. In other words, we are able to detect fraud reviews, fraudsters, and fraud-targeted items, thus the name of our approach DFraud3. DFraud3 demonstrates a significant accuracy increase of 13% over the state of the art on Yelp.
Learning distributions of graphs can be used for automatic drug discovery, molecular design, complex network analysis, and much more. We present an improved framework for learning generative models of graphs based on the idea of deep state machines. To learn state transition decisions we use a set of graph and node embedding techniques as memory of the state machine. Our analysis is based on learning the distribution of random graph generators for which we provide statistical tests to determine which properties can be learned and how well the original distribution of graphs is represented. We show that the design of the state machine favors specific distributions. Models of graphs of size up to 150 vertices are learned. Code and parameters are publicly available to reproduce our results.
Sampling graphs is an important task in data mining. In this paper, we describe Little Ball of Fur a Python library that includes more than twenty graph sampling algorithms. Our goal is to make node, edge, and exploration-based network sampling techniques accessible to a large number of professionals, researchers, and students in a single streamlined framework. We created this framework with a focus on a coherent application public interface which has a convenient design, generic input data requirements, and reasonable baseline settings of algorithms. Here we overview these design foundations of the framework in detail with illustrative code snippets. We show the practical usability of the library by estimating various global statistics of social networks and web graphs. Experiments demonstrate that Little Ball of Fur can speed up node and whole graph embedding techniques considerably with mildly deteriorating the predictive value of distilled features.
Low-dimensional representations, or embeddings, of a graph's nodes facilitate several practical data science and data engineering tasks. As such embeddings rely, explicitly or implicitly, on a similarity measure among nodes, they require the computation of a quadratic similarity matrix, inducing a tradeoff between space complexity and embedding quality. To date, no graph embedding work combines (i) linear space complexity, (ii) a nonlinear transform as its basis, and (iii) nontrivial quality guarantees. In this paper we introduce FREDE (FREquent Directions Embedding), a graph embedding based on matrix sketching that combines those three desiderata. Starting out from the observation that embedding methods aim to preserve the covariance among the rows of a similarity matrix}, FREDE iteratively improves on quality while individually processing rows of a nonlinearly transformed PPR similarity matrix derived from a state-of-the-art graph embedding method} and provides, at any iteration, column-covariance approximation guarantees in due course almost indistinguishable from those of the optimal approximation by SVD. Our experimental evaluation on variably sized networks shows that FREDE performs almost as well as SVD and competitively against state-of-the-art embedding methods in diverse data science tasks, even when it is based on as little as 10% of node similarities.
Knowledge Graphs (KGs) have gained considerable attention recently from both academia and industry. In fact, incorporating graph technology and the copious of various graph datasets have led the research community to build sophisticated graph analytics tools. Therefore, the application of KGs has extended to tackle a plethora of real-life problems in dissimilar domains. Despite the abundance of the currently proliferated generic KGs, there is a vital need to construct domain-specific KGs. Further, quality and credibility should be assimilated in the process of constructing and augmenting KGs, particularly those propagated from mixed-quality resources such as social media data. This paper presents a novel credibility domain-based KG Embedding framework. This framework involves capturing a fusion of data obtained from heterogeneous resources into a formal KG representation depicted by a domain ontology. The proposed approach makes use of various knowledge-based repositories to enrich the semantics of the textual contents, thereby facilitating the interoperability of information. The proposed framework also embodies a credibility module to ensure data quality and trustworthiness. The constructed KG is then embedded in a low-dimension semantically-continuous space using several embedding techniques. The utility of the constructed KG and its embeddings is demonstrated and substantiated on link prediction, clustering, and visualisation tasks.
In many recommender systems, users and items are associated with attributes, and users show preferences to items. The attribute information describes users'(items') characteristics and has a wide range of applications, such as user profiling, item annotation, and feature-enhanced recommendation. As annotating user (item) attributes is a labor intensive task, the attribute values are often incomplete with many missing attribute values. Therefore, item recommendation and attribute inference have become two main tasks in these platforms. Researchers have long converged that user (item) attributes and the preference behavior are highly correlated. Some researchers proposed to leverage one kind of data for the remaining task, and showed to improve performance. Nevertheless, these models either neglected the incompleteness of user (item) attributes or regarded the correlation of the two tasks with simple models, leading to suboptimal performance of these two tasks. To this end, in this paper, we define these two tasks in an attributed user-item bipartite graph, and propose an Adaptive Graph Convolutional Network (AGCN) approach for joint item recommendation and attribute inference. The key idea of AGCN is to iteratively perform two parts: 1) Learning graph embedding parameters with previously learned approximated attribute values to facilitate two tasks; 2) Sending the approximated updated attribute values back to the attributed graph for better graph embedding learning. Therefore, AGCN could adaptively adjust the graph embedding learning parameters by incorporating both the given attributes and the estimated attribute values, in order to provide weakly supervised information to refine the two tasks. Extensive experimental results on three real-world datasets clearly show the effectiveness of the proposed model.
We demonstrated the existence of a group algebraic structure hidden in relational knowledge embedding problems, which suggests that a group-based embedding framework is essential for designing embedding models. Our theoretical analysis explores merely the intrinsic property of the embedding problem itself hence is model-independent. Motivated by the theoretical analysis, we have proposed a group theory-based knowledge graph embedding framework, in which relations are embedded as group elements, and entities are represented by vectors in group action spaces. We provide a generic recipe to construct embedding models associated with two instantiating examples: SO3E and SU2E, both of which apply a continuous non-Abelian group as the relation embedding. Empirical experiments using these two exampling models have shown state-of-the-art results on benchmark datasets.