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
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.
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}.
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.
Human knowledge provides a formal understanding of the world. Knowledge graphs that represent structural relations between entities have become an increasingly popular research direction towards cognition and human-level intelligence. In this survey, we provide a comprehensive review of knowledge graph covering overall research topics about 1) knowledge graph representation learning, 2) knowledge acquisition and completion, 3) temporal knowledge graph, and 4) knowledge-aware applications, and summarize recent breakthroughs and perspective directions to facilitate future research. We propose a full-view categorization and new taxonomies on these topics. Knowledge graph embedding is organized from four aspects of representation space, scoring function, encoding models, and auxiliary information. For knowledge acquisition, especially knowledge graph completion, embedding methods, path inference, and logical rule reasoning, are reviewed. We further explore several emerging topics, including meta relational learning, commonsense reasoning, and temporal knowledge graphs. To facilitate future research on knowledge graphs, we also provide a curated collection of datasets and open-source libraries on different tasks. In the end, we have a thorough outlook on several promising research directions.
Knowledge Graphs (KGs) have found many applications in industry and academic settings, which in turn, have motivated considerable research efforts towards large-scale information extraction from a variety of sources. Despite such efforts, it is well known that even state-of-the-art KGs suffer from incompleteness. Link Prediction (LP), the task of predicting missing facts among entities already a KG, is a promising and widely studied task aimed at addressing KG incompleteness. Among the recent LP techniques, those based on KG embeddings have achieved very promising performances in some benchmarks. Despite the fast growing literature in the subject, insufficient attention has been paid to the effect of the various design choices in those methods. Moreover, the standard practice in this area is to report accuracy by aggregating over a large number of test facts in which some entities are over-represented; this allows LP methods to exhibit good performance by just attending to structural properties that include such entities, while ignoring the remaining majority of the KG. This analysis provides a comprehensive comparison of embedding-based LP methods, extending the dimensions of analysis beyond what is commonly available in the literature. We experimentally compare effectiveness and efficiency of 16 state-of-the-art methods, consider a rule-based baseline, and report detailed analysis over the most popular benchmarks in the literature.
There is an emerging trend of embedding knowledge graphs (KGs) in continuous vector spaces in order to use those for machine learning tasks. Recently, many knowledge graph embedding (KGE) models have been proposed that learn low dimensional representations while trying to maintain the structural properties of the KGs such as the similarity of nodes depending on their edges to other nodes. KGEs can be used to address tasks within KGs such as the prediction of novel links and the disambiguation of entities. They can also be used for downstream tasks like question answering and fact-checking. Overall, these tasks are relevant for the semantic web community. Despite their popularity, the reproducibility of KGE experiments and the transferability of proposed KGE models to research fields outside the machine learning community can be a major challenge. Therefore, we present the KEEN Universe, an ecosystem for knowledge graph embeddings that we have developed with a strong focus on reproducibility and transferability. The KEEN Universe currently consists of the Python packages PyKEEN (Python KnowlEdge EmbeddiNgs), BioKEEN (Biological KnowlEdge EmbeddiNgs), and the KEEN Model Zoo for sharing trained KGE models with the community.
Knowledge graph embedding methods learn continuous vector representations for entities in knowledge graphs and have been used successfully in a large number of applications. We present a novel and scalable paradigm for the computation of knowledge graph embeddings, which we dub PYKE . Our approach combines a physical model based on Hooke's law and its inverse with ideas from simulated annealing to compute embeddings for knowledge graphs efficiently. We prove that PYKE achieves a linear space complexity. While the time complexity for the initialization of our approach is quadratic, the time complexity of each of its iterations is linear in the size of the input knowledge graph. Hence, PYKE's overall runtime is close to linear. Consequently, our approach easily scales up to knowledge graphs containing millions of triples. We evaluate our approach against six state-of-the-art embedding approaches on the DrugBank and DBpedia datasets in two series of experiments. The first series shows that the cluster purity achieved by PYKE is up to 26% (absolute) better than that of the state of art. In addition, PYKE is more than 22 times faster than existing embedding solutions in the best case. The results of our second series of experiments show that PYKE is up to 23% (absolute) better than the state of art on the task of type prediction while maintaining its superior scalability. Our implementation and results are open-source and are available at http://github.com/dice-group/PYKE.
Knowledge graph embedding, which aims to represent entities and relations as low dimensional vectors (or matrices, tensors, etc.), has been shown to be a powerful technique for predicting missing links in knowledge graphs. Existing knowledge graph embedding models mainly focus on modeling relation patterns such as symmetry/antisymmetry, inversion, and composition. However, many existing approaches fail to model semantic hierarchies, which are common in real-world applications. To address this challenge, we propose a novel knowledge graph embedding model -- namely, Hierarchy-Aware Knowledge Graph Embedding (HAKE) -- which maps entities into the polar coordinate system. HAKE is inspired by the fact that concentric circles in the polar coordinate system can naturally reflect the hierarchy. Specifically, the radial coordinate aims to model entities at different levels of the hierarchy, and entities with smaller radii are expected to be at higher levels; the angular coordinate aims to distinguish entities at the same level of the hierarchy, and these entities are expected to have roughly the same radii but different angles. Experiments demonstrate that HAKE can effectively model the semantic hierarchies in knowledge graphs, and significantly outperforms existing state-of-the-art methods on benchmark datasets for the link prediction task.
Knowledge Graph (KG) embedding has attracted more attention in recent years. Most KG embedding models learn from time-unaware triples. However, the inclusion of temporal information beside triples would further improve the performance of a KGE model. In this regard, we propose ATiSE, a temporal KG embedding model which incorporates time information into entity/relation representations by using Additive Time Series decomposition. Moreover, considering the temporal uncertainty during the evolution of entity/relation representations over time, we map the representations of temporal KGs into the space of multi-dimensional Gaussian distributions. The mean of each entity/relation embedding at a time step shows the current expected position, whereas its covariance (which is temporally stationary) represents its temporal uncertainty. Experimental results show that ATiSE chieves the state-of-the-art on link prediction over four temporal KGs.
The dominant paradigm for relation prediction in knowledge graphs involves learning and operating on latent representations (i.e., embeddings) of entities and relations. However, these embedding-based methods do not explicitly capture the compositional logical rules underlying the knowledge graph, and they are limited to the transductive setting, where the full set of entities must be known during training. Here, we propose a graph neural network based relation prediction framework, GraIL, that reasons over local subgraph structures and has a strong inductive bias to learn entity-independent relational semantics. Unlike embedding-based models, GraIL is naturally inductive and can generalize to unseen entities and graphs after training. We provide theoretical proof and strong empirical evidence that GraIL can represent a useful subset of first-order logic and show that GraIL outperforms existing rule-induction baselines in the inductive setting. We also demonstrate significant gains obtained by ensembling GraIL with various knowledge graph embedding methods in the transductive setting, highlighting the complementary inductive bias of our method.
Knowledge graph (KG) embedding is well-known in learning representations of KGs. Many models have been proposed to learn the interactions between entities and relations of the triplets. However, long-term information among multiple triplets is also important to KG. In this work, based on the relational paths, which are composed of a sequence of triplets, we define the Interstellar as a recurrent neural architecture search problem for the short-term and long-term information along the paths. First, we analyze the difficulty of using a unified model to work as the Interstellar. Then, we propose to search for recurrent architecture as the Interstellar for different KG tasks. A case study on synthetic data illustrates the importance of the defined search problem. Experiments on real datasets demonstrate the effectiveness of the searched models and the efficiency of the proposed hybrid-search algorithm.
This paper studies the problem of predicting missing relationships between entities in knowledge graphs through learning their representations. Currently, the majority of existing link prediction models employ simple but intuitive scoring functions and relatively small embedding size so that they could be applied to large-scale knowledge graphs. However, these properties also restrict the ability to learn more expressive and robust features. Therefore, diverging from most of the prior works which focus on designing new objective functions, we propose, DeCom, a simple but effective mechanism to boost the performance of existing link predictors such as DistMult, ComplEx, etc, through extracting more expressive features while preventing overfitting by adding just a few extra parameters. Specifically, embeddings of entities and relationships are first decompressed to a more expressive and robust space by decompressing functions, then knowledge graph embedding models are trained in this new feature space. Experimental results on several benchmark knowledge graphs and advanced link prediction systems demonstrate the generalization and effectiveness of our method. Especially, RESCAL + DeCom achieves state-of-the-art performance on the FB15k-237 benchmark across all evaluation metrics. In addition, we also show that compared with DeCom, explicitly increasing the embedding size significantly increase the number of parameters but could not achieve promising performance improvement.
Graph Convolutional Networks (GCNs) have recently been shown to be quite successful in modeling graph-structured data. However, the primary focus has been on handling simple undirected graphs. Multi-relational graphs are a more general and prevalent form of graphs where each edge has a label and direction associated with it. Most of the existing approaches to handle such graphs suffer from over-parameterization and are restricted to learning representations of nodes only. In this paper, we propose CompGCN, a novel Graph Convolutional framework which jointly embeds both nodes and relations in a relational graph. CompGCN leverages a variety of entity-relation composition operations from Knowledge Graph Embedding techniques and scales with the number of relations. It also generalizes several of the existing multi-relational GCN methods. We evaluate our proposed method on multiple tasks such as node classification, link prediction, and graph classification, and achieve demonstrably superior results. We make the source code of CompGCN available to foster reproducible research.
Knowledge graph embedding, which projects symbolic entities and relations into continuous vector spaces, is gaining increasing attention. Previous methods allow a single static embedding for each entity or relation, ignoring their intrinsic contextual nature, i.e., entities and relations may appear in different graph contexts, and accordingly, exhibit different properties. This work presents Contextualized Knowledge Graph Embedding (CoKE), a novel paradigm that takes into account such contextual nature, and learns dynamic, flexible, and fully contextualized entity and relation embeddings. Two types of graph contexts are studied: edges and paths, both formulated as sequences of entities and relations. CoKE takes a sequence as input and uses a Transformer encoder to obtain contextualized representations. These representations are hence naturally adaptive to the input, capturing contextual meanings of entities and relations therein. Evaluation on a wide variety of public benchmarks verifies the superiority of CoKE in link prediction and path query answering. It performs consistently better than, or at least equally well as current state-of-the-art in almost every case, in particular offering an absolute improvement of 21.0% in H@10 on path query answering. Our code is available at \url{https://github.com/PaddlePaddle/Research/tree/master/KG/CoKE}.
The trends of open science have enabled several open scholarly datasets which include millions of papers and authors. Managing, exploring, and utilizing such large and complicated datasets effectively are challenging. In recent years, the knowledge graph has emerged as a universal data format for representing knowledge about heterogeneous entities and their relationships. The knowledge graph can be modeled by knowledge graph embedding methods, which represent entities and relations as embedding vectors in semantic space, then model the interactions between these embedding vectors. However, the semantic structures in the knowledge graph embedding space are not well-studied, thus knowledge graph embedding methods are usually only used for knowledge graph completion but not data representation and analysis. In this paper, we propose to analyze these semantic structures based on the well-studied word embedding space and use them to support data exploration. We also define the semantic queries, which are algebraic operations between the embedding vectors in the knowledge graph embedding space, to solve queries such as similarity and analogy between the entities on the original datasets. We then design a general framework for data exploration by semantic queries and discuss the solution to some traditional scholarly data exploration tasks. We also propose some new interesting tasks that can be solved based on the uncanny semantic structures of the embedding space.
Low-dimensional embeddings of knowledge graphs and behavior graphs have proved remarkably powerful in varieties of tasks, from predicting unobserved edges between entities to content recommendation. The two types of graphs can contain distinct and complementary information for the same entities/nodes. However, previous works focus either on knowledge graph embedding or behavior graph embedding while few works consider both in a unified way. Here we present BEM , a Bayesian framework that incorporates the information from knowledge graphs and behavior graphs. To be more specific, BEM takes as prior the pre-trained embeddings from the knowledge graph, and integrates them with the pre-trained embeddings from the behavior graphs via a Bayesian generative model. BEM is able to mutually refine the embeddings from both sides while preserving their own topological structures. To show the superiority of our method, we conduct a range of experiments on three benchmark datasets: node classification, link prediction, triplet classification on two small datasets related to Freebase, and item recommendation on a large-scale e-commerce dataset.
Knowledge graph embedding methods often suffer from a limitation of memorizing valid triples to predict new ones for triple classification and search personalization problems. To this end, we introduce a novel embedding model, named R-MeN, that explores a relational memory network to encode potential dependencies in relationship triples. R-MeN considers each triple as a sequence of 3 input vectors that recurrently interact with a memory using a transformer self-attention mechanism. Thus R-MeN encodes new information from interactions between the memory and each input vector to return a corresponding vector. Consequently, R-MeN feeds these 3 returned vectors to a convolutional neural network-based decoder to produce a scalar score for the triple. Experimental results show that our proposed R-MeN obtains state-of-the-art results on SEARCH17 for the search personalization task, and on WN11 and FB13 for the triple classification task.
Exploring the effects a chemical compound has on a species takes a considerable experimental effort. Appropriate methods for estimating and suggesting new effects can dramatically reduce the work needed to be done by a laboratory. In this paper we explore the suitability of using a knowledge graph embedding approach for ecotoxicological effect prediction. A knowledge graph has been constructed from publicly available data sets, including a species taxonomy and chemical classification and similarity. The publicly available effect data is integrated to the knowledge graph using ontology alignment techniques. Our experimental results show that the knowledge graph based approach improves the selected baselines.