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Introduction: Artificial intelligence (AI) is exhibiting tremendous potential to reduce the massive costs and long timescales of drug discovery. There are however important challenges currently limiting the impact and scope of AI models.…

Other Quantitative Biology · Quantitative Biology 2024-09-25 Ghita Ghislat , Saiveth Hernandez-Hernandez , Chayanit Piyawajanusorn , Pedro J. Ballester

As a promising tool to navigate in the vast chemical space, artificial intelligence (AI) is leveraged for drug design. From the year 2017 to 2021, the number of applications of several recent AI models (i.e. graph neural network (GNN),…

Quantitative Methods · Quantitative Biology 2021-10-13 Yi Zhang

The US Food and Drug Administration (FDA) has been actively promoting the use of real-world data (RWD) in drug development. RWD can generate important real-world evidence reflecting the real-world clinical environment where the treatments…

Computers and Society · Computer Science 2021-02-03 Zhaoyi Chen , Xiong Liu , William Hogan , Elizabeth Shenkman , Jiang Bian

In the pharmaceutical industry, the use of artificial intelligence (AI) has seen consistent growth over the past decade. This rise is attributed to major advancements in statistical machine learning methodologies, computational capabilities…

Methodology · Statistics 2023-12-01 Yuhan Li , Hongtao Zhang , Keaven Anderson , Songzi Li , Ruoqing Zhu

Observers and practitioners of artificial intelligence (AI) have proposed an FDA-style licensing regime for the most advanced AI models, or 'frontier' models. In this paper, we explore the applicability of approval regulation -- that is,…

Computers and Society · Computer Science 2024-08-05 Daniel Carpenter , Carson Ezell

Artificial intelligence (AI) systems are increasingly integrated into healthcare and pharmacy workflows, supporting tasks such as medication recommendations, dosage determination, and drug interaction detection. While these systems often…

Artificial Intelligence · Computer Science 2026-05-21 Khalid Adnan Alsayed

Drug discovery is adapting to novel technologies such as data science, informatics, and artificial intelligence (AI) to accelerate effective treatment development while reducing costs and animal experiments. AI is transforming drug…

Artificial Intelligence · Computer Science 2023-07-14 Catrin Hasselgren , Tudor I. Oprea

Artificial intelligence (AI) has been transforming the practice of drug discovery in the past decade. Various AI techniques have been used in a wide range of applications, such as virtual screening and drug design. In this survey, we first…

Machine Learning · Computer Science 2021-11-03 Jianyuan Deng , Zhibo Yang , Iwao Ojima , Dimitris Samaras , Fusheng Wang

Artificial intelligence (AI) and machine learning (ML) have made tremendous advancements in the past decades. From simple recommendation systems to more complex tumor identification systems, AI/ML systems have been utilized in a plethora of…

Computers and Society · Computer Science 2025-02-07 Atul Rawal , Katie Johnson , Curtis Mitchell , Michael Walton , Diamond Nwankwo

While the pace of development of AI has rapidly progressed in recent years, the implementation of safe and effective regulatory frameworks has lagged behind. In particular, the adaptive nature of AI models presents unique challenges to…

Machine Learning · Computer Science 2024-07-25 Kevin Wu , Eric Wu , Kit Rodolfa , Daniel E. Ho , James Zou

Artificial intelligence (AI) holds great promise for supporting clinical trials, from patient recruitment and endpoint assessment to treatment response prediction. However, deploying AI without safeguards poses significant risks,…

Machine Learning · Computer Science 2025-10-09 Yao Chen , David Ohlssen , Aimee Readie , Gregory Ligozio , Ruvie Martin , Thibaud Coroller

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

The rising prevalence of type 2 diabetes mellitus (T2DM) necessitates the development of predictive models for T2DM risk assessment. Artificial intelligence (AI) models are being extensively used for this purpose, but a comprehensive review…

Machine Learning · Computer Science 2023-05-29 Farida Mohsen , Hamada R. H. Al-Absi , Noha A. Yousri , Nady El Hajj , Zubair Shah

The development of large-scale artificial intelligence (AI) models is influencing neuroscience research by enabling end-to-end learning from raw brain signals and neural data. In this paper, we review applications of large-scale AI models…

Domain-aware machine learning (ML) models have been increasingly adopted for accelerating small molecule therapeutic design in the recent years. These models have been enabled by significant advancement in state-of-the-art artificial…

Machine Learning · Computer Science 2021-02-12 Rajendra P. Joshi , Neeraj Kumar

Artificial Intelligence and Machine Learning (AI/ML) models used in clinical settings are increasingly deployed to support clinical decision-making. However, when training data become stale due to changes in demographics, environment, or…

Artificial Intelligence · Computer Science 2026-04-28 Ioannis Bilionis , Ricardo C. Berrios , Luis Fernandez-Luque , Carlos Castillo

A clinical trial is an essential step in drug development, which is often costly and time-consuming. In silico trials are clinical trials conducted digitally through simulation and modeling as an alternative to traditional clinical trials.…

Quantitative Methods · Quantitative Biology 2022-09-20 Zifeng Wang , Chufan Gao , Lucas M. Glass , Jimeng Sun

The stochastic nature of artificial intelligence (AI) models introduces risk to business applications that use AI models without careful consideration. This paper offers an approach to use AI techniques to gain insights on the usage of the…

Computers and Society · Computer Science 2019-06-26 Aleksander Slominski , Vinod Muthusamy , Vatche Ishakian

The increasing deployment of artificial intelligence (AI) in clinical settings challenges foundational assumptions underlying traditional frameworks of medical evidence. Classical statistical approaches, centered on randomized controlled…

Methodology · Statistics 2026-01-07 Richik Chakraborty

In this paper we discuss how systems with Artificial Intelligence (AI) can undergo safety assessment. This is relevant, if AI is used in safety related applications. Taking a deeper look into AI models, we show, that many models of…

Artificial Intelligence · Computer Science 2021-05-17 Jens Braband , Hendrik Schäbe
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