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Background: Phase I trials desire to identify the maximum tolerated dose (MTD) early and proceed quickly to an expansion cohort or phase II trial for efficacy. We propose an early completion method based on multiple dosages to accelerate…

Quantitative Methods · Quantitative Biology 2021-10-04 Masahiro Kojima

The need for analysis of toxicity in new drug candidates and the requirement of doing it fast have asked the consideration of scientists towards the use of artificial intelligence tools to examine toxicity levels and to develop models to a…

Quantitative Methods · Quantitative Biology 2021-01-27 Mriganka Nath , Subhasish Goswami

Machine learning (ML) is increasingly used to support decision-making in the healthcare sector. While ML approaches provide promising results with regard to their classification performance, most share a central limitation, namely their…

The adoption of machine learning (ML) and, more specifically, deep learning (DL) applications into all major areas of our lives is underway. The development of trustworthy AI is especially important in medicine due to the large implications…

Machine Learning · Computer Science 2024-02-22 Daniel Schwabe , Katinka Becker , Martin Seyferth , Andreas Klaß , Tobias Schäffter

This paper examines how pharmaceutical Artificial Intelligence advancements may affect the development of new drugs in the coming years. The question was answered by reviewing a rich body of source material, including industry literature,…

Computers and Society · Computer Science 2021-07-09 Adam Zielinski

Nuclear materials are often demanded to function for extended time in extreme environments, including high radiation fluxes and transmutation, high temperature and temperature gradients, stresses, and corrosive coolants. They also have a…

Materials Science · Physics 2022-11-18 Dane Morgan , Ghanshyam Pilania , Adrien Couet , Blas P. Uberuaga , Cheng Sun , Ju Li

Pharmaceutical three-dimensional (3D) printing is an advanced fabrication technology with the potential to enable truly personalised dosage forms. Recent studies have integrated artificial intelligence (AI) to accelerate formulation and…

Artificial Intelligence · Computer Science 2026-05-19 Adeshola Okubena , Yusuf Ali Mohammed , Moe Elbadawi

Warfarin, a commonly prescribed drug to prevent blood clots, has a highly variable individual response. Determining a maintenance warfarin dose that achieves a therapeutic blood clotting time, as measured by the international normalized…

Machine Learning · Computer Science 2021-05-07 Anish Karpurapu , Adam Krekorian , Ye Tian , Leslie M. Collins , Ravi Karra , Aaron Franklin , Boyla O. Mainsah

Machine learning is an essential tool for optimizing industrial quality control processes. However, the complexity of machine learning models often limits their practical applicability due to a lack of interpretability. Additionally, many…

Artificial Intelligence · Computer Science 2025-11-12 Georg Rottenwalter , Marcel Tilly , Victor Owolabi

In modern business processes, the amount of data collected has increased substantially in recent years. Because this data can potentially yield valuable insights, automated knowledge extraction based on process mining has been proposed,…

Machine Learning · Computer Science 2022-12-02 Riza Velioglu , Jan Philip Göpfert , André Artelt , Barbara Hammer

Paediatric Acute Myeloid Leukemia is a complex adaptive ecosystem with high morbidity. Current trajectory inference algorithms struggle to predict causal dynamics in AML progression, including relapse and recurrence risk. We propose a…

Quantitative Methods · Quantitative Biology 2025-08-20 Abicumaran Uthamacumaran , Hector Zenil

The integration of artificial intelligence [AI] into clinical trials has revolutionized the process of drug development and personalized medicine. Among these advancements, deep learning and predictive modelling have emerged as…

Machine Learning · Computer Science 2024-12-11 Sydney Anuyah , Mallika K Singh , Hope Nyavor

Longitudinal modified treatment policies (LMTP) are a class of interventions that allow the definition, identification, and estimation of causal effects in general settings, such as with continuous or multivariate exposures, treatment…

Methodology · Statistics 2026-05-26 Iván Díaz , Nicholas T. Williams , Paweł Morzywołek , Kara E. Rudolph

Large language models (LLMs) integrated with autonomous agents hold significant potential for advancing scientific discovery through automated reasoning and task execution. However, applying LLM agents to drug discovery is still constrained…

Artificial Intelligence · Computer Science 2025-07-29 Kun Li , Zhennan Wu , Shoupeng Wang , Jia Wu , Shirui Pan , Wenbin Hu

This report analyzes the potential for large language models (LLMs) to expedite accurate replication and generalization of published research about message effects in marketing. LLM-powered participants (personas) were tested by replicating…

Computation and Language · Computer Science 2025-04-28 Leo Yeykelis , Kaavya Pichai , James J. Cummings , Byron Reeves

Pharmaceutical process design and development for generic, innovative, or personalized drugs have always been a time-consuming, costly, rigorous process, that involves multi-stage evaluation for better quality control and assurance. Large…

Emerging Technologies · Computer Science 2025-03-24 Leqi Lin , Xingyu Zhou , Kaiyuan Yang , Xizhong Chen

The integration of Large Language Models (LLMs) into the drug discovery and development field marks a significant paradigm shift, offering novel methodologies for understanding disease mechanisms, facilitating drug discovery, and optimizing…

Quantitative Methods · Quantitative Biology 2024-09-10 Yizhen Zheng , Huan Yee Koh , Maddie Yang , Li Li , Lauren T. May , Geoffrey I. Webb , Shirui Pan , George Church

Background: Drug-drug interactions (DDIs) refer to processes triggered by the administration of two or more drugs leading to side effects beyond those observed when drugs are administered by themselves. Due to the massive number of possible…

Quantitative Methods · Quantitative Biology 2020-12-25 Kyriakos Schwarz , Ahmed Allam , Nicolas Andres Perez Gonzalez , Michael Krauthammer

Machine learning (ML) has been playing important roles in drug discovery in the past years by providing (pre-)screening tools for prioritising chemical compounds to pass through wet lab experiments. One of the main ML tasks in drug…

Biomolecules · Quantitative Biology 2025-02-25 Alex G. C. de Sá , David B. Ascher

Predicting clinical outcomes from preclinical data is essential for identifying safe and effective drug combinations, reducing late-stage clinical failures, and accelerating the development of precision therapies. Current AI models rely on…