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Prediction of toxicity levels of chemical compounds is an important issue in Quantitative Structure-Activity Relationship (QSAR) modeling. Although toxicity prediction has achieved significant progress in recent times through deep learning,…

Machine Learning · Computer Science 2019-07-22 Abdul Karim , Jaspreet Singh , Avinash Mishra , Abdollah Dehzangi , M. A. Hakim Newton , Abdul Sattar

This study investigates uncertainty quantification in large language models (LLMs) for medical applications, emphasizing both technical innovations and philosophical implications. As LLMs become integral to clinical decision-making,…

Artificial Intelligence · Computer Science 2025-04-08 Zahra Atf , Seyed Amir Ahmad Safavi-Naini , Peter R. Lewis , Aref Mahjoubfar , Nariman Naderi , Thomas R. Savage , Ali Soroush

Interpretability has become incredibly important as machine learning is increasingly used to inform consequential decisions. We propose to construct global explanations of complex, blackbox models in the form of a decision tree…

Machine Learning · Computer Science 2019-01-28 Osbert Bastani , Carolyn Kim , Hamsa Bastani

Explainable AI is an emerging field providing solutions for acquiring insights into automated systems' rationale. It has been put on the AI map by suggesting ways to tackle key ethical and societal issues. Existing explanation techniques…

Machine Learning · Computer Science 2022-05-02 Ioannis Mollas , Nick Bassiliades , Grigorios Tsoumakas

Recently, deep learning has been advancing the state of the art in artificial intelligence to a new level, and humans rely on artificial intelligence techniques more than ever. However, even with such unprecedented advancements, the lack of…

Human-Computer Interaction · Computer Science 2018-04-10 Jaegul Choo , Shixia Liu

Explainable Artificial Intelligence (XAI) is an emerging research topic of machine learning aimed at unboxing how AI systems' black-box choices are made. This research field inspects the measures and models involved in decision-making and…

Artificial Intelligence · Computer Science 2021-02-04 Guang Yang , Qinghao Ye , Jun Xia

Artificial Intelligence (AI) is one of the disruptive technologies that is shaping the future. It has growing applications for data-driven decisions in major smart city solutions, including transportation, education, healthcare, public…

Machine Learning · Computer Science 2021-11-02 M. Humayn Kabir , Khondokar Fida Hasan , Mohammad Kamrul Hasan , Keyvan Ansari

This research focuses on rational pesticide design, using graph machine learning to accelerate the development of safer, eco-friendly agrochemicals, inspired by in silico methods in drug discovery. With an emphasis on ecotoxicology, the…

Machine Learning · Computer Science 2025-09-24 Jakub Adamczyk

Machine learning (ML) offers a collection of powerful approaches for detecting and modeling associations, often applied to data having a large number of features and/or complex associations. Currently, there are many tools to facilitate…

This study explores the application and performance of Transformational Machine Learning (TML) in drug discovery. TML, a meta learning algorithm, excels in exploiting common attributes across various domains, thus developing composite…

Biomolecules · Quantitative Biology 2023-10-02 Adnan Mahmud , Oghenejokpeme Orhobor , Ross D. King

Machine Learning (ML) is increasingly applied in real-life scenarios, raising concerns about bias in automatic decision making. We focus on bias as a notion of opinion exclusion, that stems from the direct application of traditional ML…

Machine Learning · Computer Science 2019-11-07 Agathe Balayn , Alessandro Bozzon

The increasing availability of large collections of electronic health record (EHR) data and unprecedented technical advances in deep learning (DL) have sparked a surge of research interest in developing DL based clinical decision support…

Machine Learning · Computer Science 2021-12-07 Di Jin , Elena Sergeeva , Wei-Hung Weng , Geeticka Chauhan , Peter Szolovits

Swarming systems, such as for example multi-drone networks, excel at cooperative tasks like monitoring, surveillance, or disaster assistance in critical environments, where autonomous agents make decentralized decisions in order to fulfill…

Artificial Intelligence · Computer Science 2025-05-05 Mehrdad Asadi , Roxana Rădulescu , Ann Nowé

Prediction of survival in patients diagnosed with a brain tumour is challenging because of heterogeneous tumour behaviours and responses to treatment. Better estimations of prognosis would support treatment planning and patient support.…

Machine Learning · Computer Science 2021-06-18 Colleen E. Charlton , Michael Tin Chung Poon , Paul M. Brennan , Jacques D. Fleuriot

Explainability is highly-desired in Machine Learning (ML) systems supporting high-stakes policy decisions in areas such as health, criminal justice, education, and employment. While the field of explainable ML has expanded in recent years,…

Machine Learning · Computer Science 2023-02-21 Kasun Amarasinghe , Kit Rodolfa , Hemank Lamba , Rayid Ghani

Artificial intelligence (AI) has brought tremendous impacts on biomedical sciences from academic researches to clinical applications, such as in biomarkers' detection and diagnosis, optimization of treatment, and identification of new…

Quantitative Methods · Quantitative Biology 2023-03-14 Yu-Jia An , Sheng-Chen Bai , Lin Cheng , Xiao-Guang Li , Cheng-en Wang , Xiao-Dong Han , Gang Su , Shi-Ju Ran , Cong Wang

Explainable Artificial Intelligence (XAI) has been identified as a viable method for determining the importance of features when making predictions using Machine Learning (ML) models. In this study, we created models that take an…

Quantitative Methods · Quantitative Biology 2021-12-28 Isaac Ronald Ward , Ling Wang , Juan lu , Mohammed Bennamoun , Girish Dwivedi , Frank M Sanfilippo

In the present paper we present the potential of Explainable Artificial Intelligence methods for decision-support in medical image analysis scenarios. With three types of explainable methods applied to the same medical image data set our…

Artificial Intelligence · Computer Science 2021-05-20 Samanta Knapič , Avleen Malhi , Rohit Saluja , Kary Främling

Recent efforts in Machine Learning (ML) interpretability have focused on creating methods for explaining black-box ML models. However, these methods rely on the assumption that simple approximations, such as linear models or decision-trees,…

Machine Learning · Computer Science 2019-06-13 Owen Lahav , Nicholas Mastronarde , Mihaela van der Schaar

Machine learning has huge potential to revolutionize the field of drug discovery and is attracting increasing attention in recent years. However, lacking domain knowledge (e.g., which tasks to work on), standard benchmarks and data…