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Knowledge Graphs (KG) and associated Knowledge Graph Embedding (KGE) models have recently begun to be explored in the context of drug discovery and have the potential to assist in key challenges such as target identification. In the drug…

Biomolecules · Quantitative Biology 2022-06-01 Stephen Bonner , Ian P Barrett , Cheng Ye , Rowan Swiers , Ola Engkvist , Charles Tapley Hoyt , William L Hamilton

Knowledge graphs (KGs) are powerful tools for modelling complex, multi-relational data and supporting hypothesis generation, particularly in applications like drug repurposing. However, for predictive methods to gain acceptance as credible…

Artificial Intelligence · Computer Science 2026-02-06 Susana Nunes , Samy Badreddine , Catia Pesquita

Knowledge Graphs have been one of the fundamental methods for integrating heterogeneous data sources. Integrating heterogeneous data sources is crucial, especially in the biomedical domain, where central data-driven tasks such as drug…

Machine Learning · Computer Science 2020-12-22 Islam Akef Ebeid , Majdi Hassan , Tingyi Wanyan , Jack Roper , Abhik Seal , Ying Ding

In this paper, we present Knowledge4COVID-19, a framework that aims to showcase the power of integrating disparate sources of knowledge to discover adverse drug effects caused by drug-drug interactions among COVID-19 treatments and…

In the fundamental statistics course, students are taught to remember the well-known saying: "Correlation is not Causation". Till now, statistics (i.e., correlation) have developed various successful frameworks, such as Transformer and…

Artificial Intelligence · Computer Science 2023-11-22 Ning Xu , Yifei Gao , Hongshuo Tian , Yongdong Zhang , An-An Liu

Knowledge Graphs (KGs) are foundational structures in many AI applications, representing entities and their interrelations through triples. However, triple-based KGs lack the contextual information of relational knowledge, like temporal…

Artificial Intelligence · Computer Science 2024-07-01 Chengjin Xu , Muzhi Li , Cehao Yang , Xuhui Jiang , Lumingyuan Tang , Yiyan Qi , Jian Guo

Biomedical datasets are often modeled as knowledge graphs (KGs) because they capture the multi-relational, heterogeneous, and dynamic natures of biomedical systems. KG completion (KGC), can, therefore, help researchers make predictions to…

Artificial Intelligence · Computer Science 2023-07-18 Lauren Nicole DeLong , Ramon Fernández Mir , Zonglin Ji , Fiona Niamh Coulter Smith , Jacques D. Fleuriot

Arguments often do not make explicit how a conclusion follows from its premises. To compensate for this lack, we enrich arguments with structured background knowledge to support knowledge-intense argumentation tasks. We present a new…

Computation and Language · Computer Science 2023-05-16 Moritz Plenz , Juri Opitz , Philipp Heinisch , Philipp Cimiano , Anette Frank

Extrapolation of adverse biological (toxic) effects of chemicals is an important contribution to expand available hazard data in (eco)toxicology without the use of animals in laboratory experiments. In this work, we extrapolate effects…

Artificial Intelligence · Computer Science 2022-10-31 Erik Bryhn Myklebust , Ernesto Jimenez-Ruiz , Jiaoyan Chen , Raoul Wolf , Knut Erik Tollefsen

Causal inference methods for observational data are increasingly recognized as a valuable complement to randomized clinical trials (RCTs). They can, under strong assumptions, emulate RCTs or help refine their focus. Our approach to causal…

Methodology · Statistics 2024-08-14 Carlo Berzuini , Davide Luciani , Hiren C. Patel

Causal graphs (CGs) are compact representations of the knowledge of the data generating processes behind the data distributions. When a CG is available, e.g., from the domain knowledge, we can infer the conditional independence (CI)…

Machine Learning · Computer Science 2021-08-18 Takeshi Teshima , Masashi Sugiyama

Drug-drug interactions (DDIs) remain a major source of preventable harm, and many clinically important mechanisms are still unknown. Existing models either rely on pharmacologic knowledge graphs (KGs), which fail on unseen drugs, or on…

Machine Learning · Computer Science 2025-11-11 Franklin Lee , Tengfei Ma

Understanding causal mechanisms across different populations is essential for designing effective public health interventions. Recently, difference graphs have been introduced as a tool to visually represent causal variations between two…

Artificial Intelligence · Computer Science 2025-02-18 Charles K. Assaad

Predicting drug side-effects before they occur is a key task in keeping the number of drug-related hospitalizations low and to improve drug discovery processes. Automatic predictors of side-effects generally are not able to process the…

Machine Learning · Statistics 2022-12-01 Pietro Bongini , Elisa Messori , Niccolò Pancino , Monica Bianchini

Illuminating the interconnections between drugs and genes is an important topic in drug development and precision medicine. Currently, computational predictions of drug-gene interactions mainly focus on the binding interactions without…

Machine Learning · Computer Science 2022-05-13 Jiahua Rao , Shuangjia Zheng , Sijie Mai , Yuedong Yang

Social science theories often postulate causal relationships among a set of variables or events. Although directed acyclic graphs (DAGs) are increasingly used to represent these theories, their full potential has not yet been realized in…

Machine Learning · Statistics 2024-01-17 Sourabh Balgi , Adel Daoud , Jose M. Peña , Geoffrey T. Wodtke , Jesse Zhou

In clinical treatment, identifying potential adverse reactions of drugs can help assist doctors in making medication decisions. In response to the problems in previous studies that features are high-dimensional and sparse, independent…

Quantitative Methods · Quantitative Biology 2024-07-30 Yufeng Li , Wenchao Zhao , Bo Dang , Xu Yan , Weimin Wang , Min Gao , Mingxuan Xiao

Thanks to the increasing availability of drug-drug interactions (DDI) datasets and large biomedical knowledge graphs (KGs), accurate detection of adverse DDI using machine learning models becomes possible. However, it remains largely an…

Machine Learning · Computer Science 2021-05-10 Yue Yu , Kexin Huang , Chao Zhang , Lucas M. Glass , Jimeng Sun , Cao Xiao

Assuming a directed acyclic graph (DAG) that represents prior knowledge of causal relationships between variables is a common starting point for cause-effect estimation. Existing literature typically invokes hypothetical domain expert…

Machine Learning · Statistics 2025-03-11 Kirtan Padh , Zhufeng Li , Cecilia Casolo , Niki Kilbertus

Large language models (LLMs) offer new opportunities for constructing knowledge graphs (KGs) from unstructured clinical narratives. However, existing approaches often rely on structured inputs and lack robust validation of factual accuracy…

Artificial Intelligence · Computer Science 2026-01-06 Udiptaman Das , Krishnasai B. Atmakuri , Duy Ho , Chi Lee , Yugyung Lee