skip to main content


Title: TeX-Graph: Coupled tensor-matrix knowledge-graph embedding for COVID-19 drug repurposing
Knowledge graphs (KGs) are powerful tools that codify relational behaviour between entities in knowledge bases. KGs can simultaneously model many different types of subject-predicate-object and higher-order relations. As such, they offer a flexible modeling framework that has been applied to many areas, including biology and pharmacology – most recently, in the fight against COVID-19. The flexibility of KG modeling is both a blessing and a challenge from the learning point of view. In this paper we propose a novel coupled tensor-matrix framework for KG embedding. We leverage tensor factorization tools to learn concise representations of entities and relations in knowledge bases and employ these representations to perform drug repurposing for COVID-19. Our proposed framework is principled, elegant, and achieves 100% improvement over the best baseline in the COVID-19 drug repurposing task using a recently developed biological KG.  more » « less
Award ID(s):
1908070
NSF-PAR ID:
10290912
Author(s) / Creator(s):
;
Date Published:
Journal Name:
SIAM International Conference on Data Mining (SDM) 2021, April 29 – May 1, 2021.
Page Range / eLocation ID:
603 - 611
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
More Like this
  1. Purpose

    This study aims to evaluate a method of building a biomedical knowledge graph (KG).

    Design/methodology/approach

    This research first constructs a COVID-19 KG on the COVID-19 Open Research Data Set, covering information over six categories (i.e. disease, drug, gene, species, therapy and symptom). The construction used open-source tools to extract entities, relations and triples. Then, the COVID-19 KG is evaluated on three data-quality dimensions: correctness, relatedness and comprehensiveness, using a semiautomatic approach. Finally, this study assesses the application of the KG by building a question answering (Q&A) system. Five queries regarding COVID-19 genomes, symptoms, transmissions and therapeutics were submitted to the system and the results were analyzed.

    Findings

    With current extraction tools, the quality of the KG is moderate and difficult to improve, unless more efforts are made to improve the tools for entity extraction, relation extraction and others. This study finds that comprehensiveness and relatedness positively correlate with the data size. Furthermore, the results indicate the performances of the Q&A systems built on the larger-scale KGs are better than the smaller ones for most queries, proving the importance of relatedness and comprehensiveness to ensure the usefulness of the KG.

    Originality/value

    The KG construction process, data-quality-based and application-based evaluations discussed in this paper provide valuable references for KG researchers and practitioners to build high-quality domain-specific knowledge discovery systems.

     
    more » « less
  2. Knowledge graphs (KGs) are of great importance in various artificial intelligence systems, such as question answering, relation extraction, and recommendation. Nevertheless, most real-world KGs are highly incomplete, with many missing relations between entities. To discover new triples (i.e., head entity, relation, tail entity), many KG completion algorithms have been proposed in recent years. However, a vast majority of existing studies often require a large number of training triples for each relation, which contradicts the fact that the frequency distribution of relations in KGs often follows a long tail distribution, meaning a majority of relations have only very few triples. Meanwhile, since most existing large-scale KGs are constructed automatically by extracting information from crowd-sourcing data using heuristic algorithms, plenty of errors could be inevitably incorporated due to the lack of human verification, which greatly reduces the performance for KG completion. To tackle the aforementioned issues, in this paper, we study a novel problem of error-aware few-shot KG completion and present a principled KG completion framework REFORM. Specifically, we formulate the problem under the few-shot learning framework, and our goal is to accumulate meta-knowledge across different meta-tasks and generalize the accumulated knowledge to the meta-test task for error-aware few-shot KG completion. To address the associated challenges resulting from insufficient training samples and inevitable errors, we propose three essential modules neighbor encoder, cross-relation aggregation, and error mitigation in each meta-task. Extensive experiments on three widely used KG datasets demonstrate the superiority of the proposed framework REFORM over competitive baseline methods. 
    more » « less
  3. Knowledge graphs (KGs) capture knowledge in the form of head– relation–tail triples and are a crucial component in many AI systems. There are two important reasoning tasks on KGs: (1) single-hop knowledge graph completion, which involves predicting individual links in the KG; and (2), multi-hop reasoning, where the goal is to predict which KG entities satisfy a given logical query. Embedding-based methods solve both tasks by first computing an embedding for each entity and relation, then using them to form predictions. However, existing scalable KG embedding frameworks only support single-hop knowledge graph completion and cannot be applied to the more challenging multi-hop reasoning task. Here we present Scalable Multi-hOp REasoning (SMORE), the first general framework for both single-hop and multi-hop reasoning in KGs. Using a single machine SMORE can perform multi-hop reasoning in Freebase KG (86M entities, 338M edges), which is 1,500× larger than previously considered KGs. The key to SMORE’s runtime performance is a novel bidirectional rejection sampling that achieves a square root reduction of the complexity of online training data generation. Furthermore, SMORE exploits asynchronous scheduling, overlapping CPU-based data sampling, GPU-based embedding computation, and frequent CPU–GPU IO. SMORE increases throughput (i.e., training speed) over prior multi-hop KG frameworks by 2.2× with minimal GPU memory requirements (2GB for training 400-dim embeddings on 86M-node Freebase) and achieves near linear speed-up with the number of GPUs. Moreover, on the simpler single-hop knowledge graph completion task SMORE achieves comparable or even better runtime performance to state-of-the-art frameworks on both single GPU and multi-GPU settings. 
    more » « less
  4. Knowledge graph embeddings (KGE) have been extensively studied to embed large-scale relational data for many real-world applications. Existing methods have long ignored the fact many KGs contain two fundamentally different views: high-level ontology-view concepts and fine-grained instance-view entities. They usually embed all nodes as vectors in one latent space. However, a single geometric representation fails to capture the structural differences between two views and lacks probabilistic semantics towards concepts’ granularity. We propose Concept2Box, a novel approach that jointly embeds the two views of a KG using dual geometric representations. We model concepts with box embeddings, which learn the hierarchy structure and complex relations such as overlap and disjoint among them. Box volumes can be interpreted as concepts’ granularity. Different from concepts, we model entities as vectors. To bridge the gap between concept box embeddings and entity vector embeddings, we propose a novel vector-to-box distance metric and learn both embeddings jointly. Experiments on both the public DBpedia KG and a newly-created industrial KG showed the effectiveness of Concept2Box. 
    more » « less
  5. This study builds a coronavirus knowledge graph (KG) by merging two information sources. The first source is Analytical Graph (AG), which integrates more than 20 different public datasets related to drug discovery. The second source is CORD-19, a collection of published scientific articles related to COVID-19. We combined both chemo genomic entities in AG with entities extracted from CORD-19 to expand knowledge in the COVID-19 domain. Before populating KG with those entities, we perform entity disambiguation on CORD-19 collections using Wikidata. Our newly built KG contains at least 21,700 genes, 2500 diseases, 94,000 phenotypes, and other biological entities (e.g., compound, species, and cell lines). We define 27 relationship types and use them to label each edge in our KG. This research presents two cases to evaluate the KG’s usability: analyzing a subgraph (ego-centered network) from the angiotensin-converting enzyme (ACE) and revealing paths between biological entities (hydroxychloroquine and IL-6 receptor; chloroquine and STAT1). The ego-centered network captured information related to COVID-19. We also found significant COVID-19-related information in top-ranked paths with a depth of three based on our path evaluation. 
    more » « less