Knowledge Graph Embeddings for ICU readmission prediction

Knowledge Graph (KG) embedding approaches have been proved effective to infer new facts for a KG based on the existing ones–a problem known as KG completion. However, most of them have focused on static KGs, in fact, relational facts in KGs often show temporal dynamics, e.g., the fact (US, has president, Barack Obama, [2009–2017]) is only valid from 2009 to 2017. Therefore, utilizing available time information to develop temporal KG embedding models is an increasingly important problem. In this paper, we propose a new hyperplane-based time-aware KG embedding model for temporal KG completion. By employing the method of time-specific hyperplanes, our model could explicitly incorporate time information in the entity-relation space to predict missing elements in the KG more effectively, especially temporal scopes for facts with missing time information. Moreover, in order to model and infer four important relation patterns including symmetry, antisymmetry, inversion and composition, we map facts happened at the same time into a polar coordinate system. During training procedure, a time-enhanced negative sampling strategy is proposed to get more effective negative samples. Experimental results on datasets extracted from real-world temporal KGs show that our model significantly outperforms existing state-of-the-art approaches for the KG completion task.

Knowledge graph (KG) embedding aims to encode entities and relations into low-dimensional vector spaces, in turn, can support various machine learning models on KG related tasks with good performance. However, existing methods for knowledge graph embedding fail to consider the influence of the embedding space, which makes them still unsatisfactory in practical applications. In this study, we try to improve the expressiveness of the embedding space from the perspective of the metric. Specifically, we first point out the implications of Minkowski metric used in KG embedding and then make a quantitative analysis. To solve the limitations, we introduce a new metric, named Cycle metric, based on the oscillation property of the periodic function. Furthermore, we find that the function period has a significant influence on the expressiveness of the embedding space. Given a fully trained model, the smaller the period, the better the expressive ability. Finally, to validate the findings, we propose a new model, named CyclE by combining Cycle Metric and the popular KG embeddings models. Comprehensive experimental results show that Cycle is more appropriate than Minkowski for KG embedding.

Biomedical knowledge graphs (KGs), which can help with the understanding of complex biological systems and pathologies, have begun to play a critical role in medical practice and research. However, challenges remain in their embedding and use due to their complex nature and the specific demands of their construction. Existing studies often suffer from problems such as sparse and noisy datasets, insufficient modeling methods and non-uniform evaluation metrics. In this work, we established a comprehensive KG system for the biomedical field in an attempt to bridge the gap. Here, we introduced PharmKG, a multi-relational, attributed biomedical KG, composed of more than 500000 individual interconnections between genes, drugs and diseases, with 29 relation types over a vocabulary of ~8000 disambiguated entities. Each entity in PharmKG is attached with heterogeneous, domain-specific information obtained from multi-omics data, i.e. gene expression, chemical structure and disease word embedding, while preserving the semantic and biomedical features. For baselines, we offered nine state-of-the-art KG embedding (KGE) approaches and a new biological, intuitive, graph neural network-based KGE method that uses a combination of both global network structure and heterogeneous domain features. Based on the proposed benchmark, we conducted extensive experiments to assess these KGE models using multiple evaluation metrics. Finally, we discussed our observations across various downstream biological tasks and provide insights and guidelines for how to use a KG in biomedicine. We hope that the unprecedented quality and diversity of PharmKG will lead to advances in biomedical KG construction, embedding and application.

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 besides 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 significantly outperforms the state-of-the-art KGE models and the existing temporal KGE models on link prediction over four temporal KGs.

Knowledge graph (KG) embedding is to embed the entities and relations of a KG into a low-dimensional continuous vector space while preserving the intrinsic semantic associations between entities and relations. One of the most important applications of knowledge graph embedding (KGE) is link prediction (LP), which aims to predict the missing fact triples in the KG. A promising approach to improving the performance of KGE for the task of LP is to increase the feature interactions between entities and relations so as to express richer semantics between them. Convolutional neural networks (CNNs) have thus become one of the most popular KGE models due to their strong expression and generalization abilities. To further enhance favorable features from increased feature interactions, we propose a lightweight CNN-based KGE model called IntSE in this paper. Specifically, IntSE not only increases the feature interactions between the components of entity and relationship embeddings with more efficient CNN components but also incorporates the channel attention mechanism that can adaptively recalibrate channel-wise feature responses by modeling the interdependencies between channels to enhance the useful features while suppressing the useless ones for improving its performance for LP. The experimental results on public datasets confirm that IntSE is superior to state-of-the-art CNN-based KGE models for link prediction in KGs.

Recently, large-scale knowledge graphs (KGs) have become a key asset for search, analytics, recommendations and data integration. Large-scale KGs provide millions of facts about the real world. Each fact is composed as (subject, relation, object), e.g., the triplet (“Cristiano Ronaldo”, playFor, “Real Madrid”). However, these facts are blind to the temporal dimension. Actually, knowledge in practice is time-variant and many relations are only valid for a certain period of time. This phenomenon highlights the importance of building temporal knowledge graphs. In particular, knowledge in temporal KG is represented as (subject, relation, object, valid time), e.g., (“Cristiano Ronaldo”, playFor, “Real Madrid”, “[2009, 2018]”. However, research on temporal KG is very current and there are still many problems needed to be addressed. One obvious problem is that the size of temporal KG is still very small. For example, only 6.6% of the facts are time-aware in one of the largest knowledge graphs, YAGO3. In addition, 71% of people have no known place of birth, and 75% have no known nationality in Freebase. Furthermore, over 87.7% of the facts are uncovered in Japanese DBpedia compared with English DBpedia. Therefore, in this thesis, we study how to enlarge and enrich temporal knowledge graphs from three aspects, namely, temporal KG enrichment. In particular, we study the enrichment problem from the following aspects: (1) volume, (2) completeness, and (3) coverage.Our first solution is temporal knowledge harvesting which extracts temporal knowledge from free text directly. However, text corpus is noisy, and extracting structured temporal facts with high accuracy and coverage is very challenging. Inspired by pattern-based systems, we propose a temporal knowledge harvesting framework. In particular, we propose various techniques to extract temporal patterns, including corpus annotation, pattern generation, scoring and clustering. These techniques can reduce ambiguity in the text corpus and can improve both the accuracy and coverage of the extracted patterns. Second, we leverage the extracted patterns to harvest temporal knowledge. To improve the accuracy, we propose a parse-tree-based method. And to increase the coverage, we consider the relationships between tree components, including part of speech (POS), clause types, constituency and dependency. Experiments on real-world datasets verify the effectiveness of our proposed framework.Our second solution is temporal knowledge graph completion. Temporal KG completion is the task of inferring unobserved edges between entity pairs. Generally, temporal KG completion relies on the temporal KG embeddings technique, which learns the low-dimensional representations of all KG components. As research on temporal KG embedding is very current, we study both the embedding and the completion problems. In particular, we observe that contexts are extremely useful for learning the representations of entities and for inferring the unknown time intervals. As a result, we propose a context-aware embedding model for KG embeddings and a context-based temporal inference model for KG completion. In our embedding model, we not only capture factual plausibility as traditional methods did, but also propose a new measure on contexts, named temporal consistency. It measures how well the target entity interacts with its surrounding contexts on the temporal dimension. Our completion model is based on the embedding model, and further captures the interactions on the entity dimension. Extensive experiments verify the effectiveness of our models.Our third solution is temporal knowledge graph alignment which aims to discover the SameAs edges across two temporal KGs. Not like previous attribute-based alignment models, we further divide attribute facts into character facts, digit facts and time facts. In particular, we observe that the context information is extremely useful for the identification of the same entities. Therefore, we propose an alignment model on leveraging temporal contexts to represent entities. However, contexts of the same object can be very different. For example, the value of career predicate changed from “football player” to “coach” for the football player “Zidane”. This is because entities are evolving over time and thus the predicate values can be different. In our framework, we propose an alignment module that simulates the entity evolving process. Specifically, this module captures the interactions between contexts and aggregates context information to represent the entity. Lastly, we found that not all contexts are relevant, e.g., height v.s. career. Actually, only the relevant contexts are useful for capturing the evolving. Therefore, we propose a clustering approach for grouping relevant contexts together. Our experimental results validate the superiority of our proposed alignment model.

Unveiling the power of knowledge graph embedding in knowledge aware deep recommender systems for e-commerce: A comparative study

Knowledge graphs exhibit a typical hierarchical structure and find extensive applications in various artificial intelligence domains. However, large-scale knowledge graphs need to be completed, which limits the performance of knowledge graphs in downstream tasks. Knowledge graph embedding methods have emerged as a primary solution to enhance knowledge graph completeness. These methods aim to represent entities and relations as low-dimensional vectors, focusing on handling relation patterns and multi-relation types. Researchers need to pay more attention to the crucial feature of hierarchical relationships in real-world knowledge graphs. We propose a novel knowledge graph embedding model called Hierarchy-Aware Paired Relation Vectors Knowledge Graph Embedding (HPRE) to bridge this gap. By leveraging the power of 2D coordinates, HPRE adeptly model relation patterns, multi-relation types, and hierarchical features in the knowledge graph. Specifically, HPRE employs paired relation vectors to capture the distinct characteristics of head and tail entities, facilitating a better fit for relational patterns and multi-relation scenarios. Additionally, HPRE employs angular coordinates to differentiate entities at various levels of the hierarchy, effectively representing the hierarchical nature of the knowledge graph. The experimental results show that the HPRE model can effectively learn the hierarchical features of the knowledge graph and achieve state-of-the-art experimental results on multiple real-world datasets for the link prediction task.

A framework for differentially-private knowledge graph embeddings

Knowledge graph embedding (KGE) models represent each entity and relation of a knowledge graph (KG) with low-dimensional embedding vectors. These methods have recently been applied to KG link prediction and question answering over incomplete KGs (KGQA). KGEs typically create an embedding for each entity in the graph, which results in large model sizes on real-world graphs with millions of entities. For downstream tasks these atomic entity representations often need to be integrated into a multi stage pipeline, limiting their utility. We show that an off-the-shelf encoder-decoder Transformer model can serve as a scalable and versatile KGE model obtaining state-of-the-art results for KG link prediction and incomplete KG question answering. We achieve this by posing KG link prediction as a sequence-to-sequence task and exchange the triple scoring approach taken by prior KGE methods with autoregressive decoding. Such a simple but powerful method reduces the model size up to 98% compared to conventional KGE models while keeping inference time tractable. After finetuning this model on the task of KGQA over incomplete KGs, our approach outperforms baselines on multiple large-scale datasets without extensive hyperparameter tuning.

Library migration, which replaces the current library with a different one to retain the same software behavior, is common in software evolution. An essential part of this is finding an analogous API for the desired functionality. However, due to the multitude of libraries/APIs, manually finding such an API is time-consuming and error-prone. Researchers created automated analogical API recommendation techniques, notably documentation-based methods. Despite potential, these methods have limitations, e.g., incomplete semantic understanding in documentation and scalability issues. In this study, we present KGE4AR, a novel documentation-based approach using knowledge graph (KG) embedding for recommending analogical APIs during library migration. KGE4AR introduces a unified API KG to comprehensively represent documentation knowledge, capturing high-level semantics. It further embeds this unified API KG into vectors for efficient, scalable similarity calculation. We assess KGE4AR with 35,773 Java libraries in two scenarios, with and without target libraries. KGE4AR notably outperforms state-of-the-art techniques (e.g., 47.1%-143.0% and 11.7%-80.6% MRR improvements), showcasing scalability with growing library counts.

The effective analysis of high-dimensional Electronic Health Record (EHR) data, with substantial potential for healthcare research, presents notable methodological challenges. Employing predictive modeling guided by a knowledge graph (KG), which enables efficient feature selection, can enhance both statistical efficiency and interpretability. While various methods have emerged for constructing KGs, existing techniques often lack statistical certainty concerning the presence of links between entities, especially in scenarios where the utilization of patient-level EHR data is limited due to privacy concerns. In this paper, we propose the first inferential framework for deriving a sparse KG with statistical guarantee based on a dynamic log-linear topic model. Within this model, the KG embeddings are estimated by performing singular value decomposition on the empirical pointwise mutual information matrix, offering a scalable solution. We then establish entrywise asymptotic normality for the KG low-rank estimator, enabling the recovery of sparse graph edges with controlled type I error. Our work uniquely addresses the under-explored domain of statistical inference about non-linear statistics under the low-rank temporal dependent models, a critical gap in existing research. We validate our approach through extensive simulation studies and then apply the method to real-world EHR data in constructing clinical KGs and generating clinical feature embeddings.

A number of knowledge graph (KG)-based recommendation algorithms have been introduced; KGs enable users and items and their attributes to be treated in an integrated way and structural information to be captured through graphs. There are many variations of the KG based recommendation algorithms. Among them, KG embedding is often used, but doing this does not take advantage of the meta-path-level proximity between users and items. This paper presents a flexible framework combining random walk and KG embedding methods. The random walk model is formulated on the basis of the similarity between nodes revealed by the KG embedding. This enables the metapath level proximity of users and items to be efficiently utilized. Comparison testing demonstrated that the proposed framework performs better than random- walk-only methods and KG-embedding-only methods, and slightly better than the existing method we have extended.

Background: Drug target discovery is a vital step in drug development. Novel computational methods taking advantage of multimodal data sets and diverse algorithmic approaches are beginning to provide key insights to inform this process. Comprehensive biomedical knowledge graphs provide a particularly promising paradigm for target discovery and prioritization, being able to encode multi-modal relational evidence without the need for feature engineering or selection. Within this context, target prediction can be formulated as a link prediction problem using knowledge graph embeddings (KGEs), which learn vector representations of graph entities and provide a flexible framework to simultaneously prioritize drug targets and interpret them within the broader context of their underlying biology. Approach: We developed a comprehensive data-driven biomedical knowledge graph spanning over 4 billion relations across over 1 million entities including genes, diseases, drugs, pathways, tissues, cell types and other biomedical entities. Using a subset of this knowledge graph derived directly from molecular networks as well as analyses of large-scale cancer genomics data (including gene and protein expression, CRISPR sensitivity, somatic mutations and hypermethylation), we trained, evaluated and optimized 17 state-of-the-art KGE models, further incorporating a specialized negative sampling strategy and custom stopping criteria. The KGE models were used to predict disease-target associations as well as identify target classes along with their inter- and intra-class interaction profile signatures. Results: Cancer target predictions were evaluated using a benchmark set of known drug targets. The best KGE methods sharing molecular and drug target information across cancer types achieved an average AUPRC of 0.794 and significantly outperformed standard machine learning approaches trained on each cancer separately. KGE gene embeddings formed distinct clusters aligned with target-disease associations and gene-gene interaction profiles. Analysis of these clusters revealed sets of cancer drug targets enriched in distinct biological functions, including immune checkpoints, GPCRs, cell cycle regulators, and ribosomally-associated genes. Many of the predicted new targets were embedded close to genes with established target roles - providing alternative target candidates which share common molecular pathways and/or biological mechanisms with already established targets. Notably, we also identified gene clusters with few or no known targets whose cancer relationships were nevertheless strongly supported by the underlying data, highlighting the potential of our approach to discover target candidates within new functional classes. Citation Format: Bob Zimmermann, Radosław Bielecki, Roy Ronen, Janusz Dutkowski. Knowledge graph AI-based prioritization of drug target candidates across 503 cancers [abstract]. In: Proceedings of the American Association for Cancer Research Annual Meeting 2025; Part 2 (Late-Breaking, Clinical Trial, and Invited Abstracts); 2025 Apr 25-30; Chicago, IL. Philadelphia (PA): AACR; Cancer Res 2025;85(8_Suppl_2):Abstract nr LB112.

Multi-hop reasoning provides a means for inferring indirect relationships and missing information from knowledge graphs (KGs). Reinforcement learning (RL) was recently employed for multi-hop reasoning. Although RL-based methods provide explainability, they face challenges such as sparse rewards, spurious paths, large action spaces, and long training and running times. In this study, we present a novel approach that combines KG embeddings and RL strategies for multi-hop reasoning called path-based multi-hop reasoning (PMHR). We address the issues of sparse rewards and spurious paths by incorporating a well-designed reward function that combines soft rewards with rule-based rewards. The rewards are adjusted based on the target entity and the path to it. Furthermore, we perform action filtering and utilize the vectors of entities and relations acquired through KG embeddings to initialize the environment, thereby significantly reducing the runtime. Experiments involving a comprehensive performance evaluation, efficiency analysis, ablation studies, and a case study were performed. The experimental results on benchmark datasets demonstrate the effectiveness of PMHR in improving KG reasoning accuracy while preserving interpretability. Compared to existing state-of-the-art models, PMHR achieved Hit@1 improvements of 0.63%, 2.02%, and 3.17% on the UMLS, Kinship, and NELL-995 datasets, respectively. PMHR provides not only improved reasoning accuracy and explainability but also optimized computational efficiency, thereby offering a robust solution for multi-hop reasoning.