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Related papers: Artificial Intelligence for Drug Discovery: Are We…

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Artificial intelligence (AI)-driven methods can vastly improve the historically costly drug design process, with various generative models already in widespread use. Generative models for de novo drug design, in particular, focus on the…

Biomolecules · Quantitative Biology 2024-06-27 Xiangru Tang , Howard Dai , Elizabeth Knight , Fang Wu , Yunyang Li , Tianxiao Li , Mark Gerstein

Drug discovery is lengthy and expensive, with traditional computer-aided design facing limits. This paper examines integrating quantum computing across the drug development cycle to accelerate and enhance workflows and rigorous…

The development of artificial intelligence (AI) techniques has brought revolutionary changes across various realms. In particular, the use of AI-assisted methods to accelerate chemical research has become a popular and rapidly growing…

Chemical Physics · Physics 2025-08-05 Hu Ding , Pengxiang Hua , Zhen Huang

The integration of Agentic AI into scientific discovery marks a new frontier in research automation. These AI systems, capable of reasoning, planning, and autonomous decision-making, are transforming how scientists perform literature…

Computation and Language · Computer Science 2025-03-13 Mourad Gridach , Jay Nanavati , Khaldoun Zine El Abidine , Lenon Mendes , Christina Mack

The idea of Artificial Intelligence (AI) has a long history. It turned out, however, that reaching intelligence at human levels is more complicated than originally anticipated. Currently we are experiencing a renewed interest in AI, fueled…

Computers and Society · Computer Science 2019-06-27 Michael van Hartskamp , Sergio Consoli , Wim Verhaegh , Milan Petković , Anja van de Stolpe

Artificial Intelligence (AI), especially AI agents, is increasingly being applied to chemistry, healthcare, and manufacturing to enhance productivity. In this review, we discuss the progress of AI and agentic AI in areas related to, and…

Artificial intelligence (AI) in healthcare is a potentially revolutionary tool to achieve improved healthcare outcomes while reducing overall health costs. While many exploratory results hit the headlines in recent years there are only few…

Artificial Intelligence · Computer Science 2021-07-29 Vince I. Madai , David C. Higgins

Artificial intelligence (AI) is transforming the practice of science. Machine learning and large language models (LLMs) can generate hypotheses at a scale and speed far exceeding traditional methods, offering the potential to accelerate…

Artificial Intelligence · Computer Science 2025-12-18 Cristina Cornelio , Takuya Ito , Ryan Cory-Wright , Sanjeeb Dash , Lior Horesh

Novel diagnostic and therapeutic radiopharmaceuticals are increasingly becoming a central part of personalized medicine. Continued innovation in the development of new radiopharmaceuticals is key to sustained growth and advancement of…

Biomolecules · Quantitative Biology 2021-08-06 Bahar Ataeinia , Pedram Heidari

This paper studies the impact of artificial intelligence on innovation, exploiting the randomized introduction of a new materials discovery technology to 1,018 scientists in the R&D lab of a large U.S. firm. AI-assisted researchers discover…

General Economics · Economics 2025-05-21 Aidan Toner-Rodgers

To discover new drugs is to seek and to prove causality. As an emerging approach leveraging human knowledge and creativity, data, and machine intelligence, causal inference holds the promise of reducing cognitive bias and improving decision…

Quantitative Methods · Quantitative Biology 2025-04-09 Tom Michoel , Jitao David Zhang

Artificial intelligence has provided us with an exploration of a whole new research era. As more data and better computational power become available, the approach is being implemented in various fields. The demand for it in health…

Machine Learning · Computer Science 2020-08-11 Gloria Hyunjung Kwak , Pan Hui

New technologies have the power to revolutionize science. It has happened in the past and is happening again with the emergence of new computational tools, such as artificial intelligence and machine learning. Despite the documented impact…

Computers and Society · Computer Science 2024-02-23 Stefano Bianchini , Moritz Müller , Pierre Pelletier

Applications of artificial intelligence (AI) in drug development continue to increase at a rapid pace. Regulatory authorities have provided increasingly clear perspectives on the use of AI in regulated applications, including recent draft…

Applications · Statistics 2026-05-25 Aaron M. Smith , Tala Fakhouri , Run Zhuang , Jonathan R. Walsh

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 rapid advance of generative AI is reshaping the strategic vision for R&D across industries. The unique challenges of pharmaceutical R&D will see applications of generative AI deliver value along the entire value chain from early…

Quantitative Methods · Quantitative Biology 2023-12-21 Guy Doron , Sam Genway , Mark Roberts , Sai Jasti

Artificial intelligence (AI) is being increasingly applied to scientific research, but its benefits remain unevenly distributed across different communities and disciplines. While technical challenges such as limited data, fragmented…

Machine Learning · Computer Science 2026-03-17 Georgia Channing , Avijit Ghosh

Artificial Intelligence (AI) has the opportunity to revolutionize the way the United States Department of Defense (DoD) and Intelligence Community (IC) address the challenges of evolving threats, data deluge, and rapid courses of action.…

Artificial Intelligence · Computer Science 2019-05-10 Vijay Gadepally , Justin Goodwin , Jeremy Kepner , Albert Reuther , Hayley Reynolds , Siddharth Samsi , Jonathan Su , David Martinez

Artificial intelligence (AI) raises expectations of substantial increases in rates of technological and scientific progress, but such anticipations are often not connected to detailed ground-level studies of AI use in innovation processes.…

Computers and Society · Computer Science 2025-11-21 John P. Nelson , Olajide Olugbade , Philip Shapira , Justin B. Biddle

A suite of impressive scientific discoveries have been driven by recent advances in artificial intelligence. These almost all result from training flexible algorithms to solve difficult optimization problems specified in advance by teams of…

Artificial Intelligence · Computer Science 2024-12-18 Ruairidh M. Battleday , Samuel J. Gershman