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Predicting enzyme-substrate interactions has long been a fundamental problem in biochemistry and metabolic engineering. While existing methods could leverage databases of expert-curated enzyme-substrate pairs for models to learn from known…

Artificial Intelligence · Computer Science 2026-01-12 Tengwei Song , Long Yin , Zhen Han , Zhiqiang Xu

Tigerlily is a TigerGraph based system designed to solve the drug interaction prediction task. In this machine learning task, we want to predict whether two drugs have an adverse interaction. Our framework allows us to solve this highly…

Machine Learning · Computer Science 2022-04-19 Benedek Rozemberczki

Knowledge graph is a popular format for representing knowledge, with many applications to semantic search engines, question-answering systems, and recommender systems. Real-world knowledge graphs are usually incomplete, so knowledge graph…

Machine Learning · Computer Science 2023-04-26 Hung Nghiep Tran , Atsuhiro Takasu

Knowledge graphs (KGs) of real-world facts about entities and their relationships are useful resources for a variety of natural language processing tasks. However, because knowledge graphs are typically incomplete, it is useful to perform…

Computation and Language · Computer Science 2020-10-28 Dat Quoc Nguyen

The existing literature on knowledge graph completion mostly focuses on the link prediction task. However, knowledge graphs have an additional incompleteness problem: their nodes possess numerical attributes, whose values are often missing.…

Machine Learning · Computer Science 2020-11-11 Eda Bayram , Alberto Garcia-Duran , Robert West

Knowledge graphs (KGs) on COVID-19 have been constructed to accelerate the research process of COVID-19. However, KGs are always incomplete, especially the new constructed COVID-19 KGs. Link prediction task aims to predict missing entities…

Computers and Society · Computer Science 2021-11-30 Weichuan Wang , Zhiwen Xie , Jin Liu , Yucong Duan , Bo Huang , Junsheng Zhang

We introduce a visual analysis method for multiple causal graphs with different outcome variables, namely, multi-outcome causal graphs. Multi-outcome causal graphs are important in healthcare for understanding multimorbidity and…

Machine Learning · Computer Science 2026-05-01 Mengjie Fan , Jinlu Yu , Daniel Weiskopf , Nan Cao , Huai-Yu Wang , Liang Zhou

Knowledge graph (KG) alignment and completion are usually treated as two independent tasks. While recent work has leveraged entity and relation alignments from multiple KGs, such as alignments between multilingual KGs with common entities…

Computation and Language · Computer Science 2022-10-19 Vinh Tong , Dat Quoc Nguyen , Trung Thanh Huynh , Tam Thanh Nguyen , Quoc Viet Hung Nguyen , Mathias Niepert

In the treatment of complex diseases, treatment regimens using a single drug often yield limited efficacy and can lead to drug resistance. In contrast, combination drug therapies can significantly improve therapeutic outcomes through…

Machine Learning · Computer Science 2026-04-24 Jiyan Song , Wenyang Wang , Chengcheng Yan , Zhiquan Han , Feifei Zhao

Clinicians prescribe antibiotics by looking at the patient's health record with an experienced eye. However, the therapy might be rendered futile if the patient has drug resistance. Determining drug resistance requires time-consuming…

Artificial Intelligence · Computer Science 2023-03-09 Honglin Shu , Pei Gao , Lingwei Zhu , Zheng Chen

Medicinal synergy prediction is a powerful tool in drug discovery and development that harnesses the principles of combination therapy to enhance therapeutic outcomes by improving efficacy, reducing toxicity, and preventing drug resistance.…

Computational Engineering, Finance, and Science · Computer Science 2024-11-26 Jiawei Wu , Jun Wen , Mingyuan Yan , Anqi Dong , Shuai Gao , Ren Wang , Can Chen

Drug overdose has become a public health crisis in the United States with devastating consequences. However, most of the drug overdose incidences are the consequence of recitative polysubstance usage over a defined period of time which can…

Artificial Intelligence · Computer Science 2022-04-13 Vaishali Mahipal , Mohammad Arif Ul Alam

Predicting drug-drug interactions (DDI) is the problem of predicting side effects (unwanted outcomes) of a pair of drugs using drug information and known side effects of many pairs. This problem can be formulated as predicting labels (i.e.…

Machine Learning · Computer Science 2023-04-05 Duc Anh Nguyen , Canh Hao Nguyen , Hiroshi Mamitsuka

The systematic discovery of effective drug combinations is a challenging problem in modern pharmacology, driven by the combinatorial growth of potential pairings and dosage configurations. Network medicine, modeling diseases and drugs as…

Quantum Physics · Physics 2025-12-24 Diogo Ramos , Bruno Coutinho , Duarte Magano

Adverse drug events (ADEs) are an important aspect of drug safety. Various texts such as biomedical literature, drug reviews, and user posts on social media and medical forums contain a wealth of information about ADEs. Recent studies have…

Computation and Language · Computer Science 2024-05-21 Shaoxiong Ji , Ya Gao , Pekka Marttinen

Increasing amounts of freely available data both in textual and relational form offers exploration of richer document representations, potentially improving the model performance and robustness. An emerging problem in the modern era is fake…

Computation and Language · Computer Science 2022-02-16 Boshko Koloski , Timen Stepišnik-Perdih , Marko Robnik-Šikonja , Senja Pollak , Blaž Škrlj

In this paper we study the practicality and usefulness of incorporating distributed representations of graphs into models within the context of drug pair scoring. We argue that the real world growth and update cycles of drug pair scoring…

Machine Learning · Computer Science 2022-11-28 Paul Scherer , Pietro Liò , Mateja Jamnik

Predicting missing links between entities in a knowledge graph is a fundamental task to deal with the incompleteness of data on the Web. Knowledge graph embeddings map nodes into a vector space to predict new links, scoring them according…

Artificial Intelligence · Computer Science 2023-02-14 Cosimo Gregucci , Mojtaba Nayyeri , Daniel Hernández , Steffen Staab

Knowledge Graphs (KGs) play a crucial role in enhancing e-commerce system performance by providing structured information about entities and their relationships, such as complementary or substitutable relations between products or product…

Information Retrieval · Computer Science 2023-05-18 Jiao Chen , Luyi Ma , Xiaohan Li , Nikhil Thakurdesai , Jianpeng Xu , Jason H. D. Cho , Kaushiki Nag , Evren Korpeoglu , Sushant Kumar , Kannan Achan

Drug discovery and development is a complex and costly process. Machine learning approaches are being investigated to help improve the effectiveness and speed of multiple stages of the drug discovery pipeline. Of these, those that use…

Artificial Intelligence · Computer Science 2022-09-27 Stephen Bonner , Ian P Barrett , Cheng Ye , Rowan Swiers , Ola Engkvist , Andreas Bender , Charles Tapley Hoyt , William L Hamilton
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