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Artificial intelligence systems are transforming scientific discovery by accelerating specific research tasks, from protein structure prediction to materials design, yet remain confined to narrow domains requiring substantial human…

Artificial Intelligence · Computer Science 2026-01-30 Gabrielle Wehr , Reuben Rideaux , Amaya J. Fox , David R. Lightfoot , Jason Tangen , Jason B. Mattingley , Shane E. Ehrhardt

Given the remarkable performance of Large Language Models (LLMs), an important question arises: Can LLMs conduct human-like scientific research and discover new knowledge, and act as an AI scientist? Scientific discovery is an iterative…

Machine Learning · Computer Science 2025-02-24 Tingting Chen , Srinivas Anumasa , Beibei Lin , Vedant Shah , Anirudh Goyal , Dianbo Liu

Large Language Models (LLMs) are catalyzing a paradigm shift in scientific discovery, evolving from task-specific automation tools into increasingly autonomous agents and fundamentally redefining research processes and human-AI…

Computation and Language · Computer Science 2025-09-18 Tianshi Zheng , Zheye Deng , Hong Ting Tsang , Weiqi Wang , Jiaxin Bai , Zihao Wang , Yangqiu Song

Drug discovery is a complex process that involves sequentially screening and examining a vast array of molecules to identify those with the target properties. This process, also referred to as sequential experimentation, faces challenges…

Artificial Intelligence · Computer Science 2024-05-08 Jinghai He , Cheng Hua , Yingfei Wang , Zeyu Zheng

Autonomous scientific research, capable of independently conducting complex experiments and serving non-specialists, represents a long-held aspiration. Achieving it requires a fundamental paradigm shift driven by artificial intelligence…

Artificial Intelligence · Computer Science 2025-07-04 Mingyu Wu , Zhaoguo Wang , Jiabin Wang , Zhiyuan Dong , Jingkai Yang , Qingting Li , Tianyu Huang , Lei Zhao , Mingqiang Li , Fei Wang , Chunhai Fan , Haibo Chen

Artificial intelligence (AI) has been increasingly applied in scientific activities for decades; however, it is still far from an insightful and trustworthy collaborator in the scientific process. Most existing AI methods are either too…

Artificial Intelligence · Computer Science 2022-02-08 Morad Behandish , John Maxwell , Johan de Kleer

In the upcoming decade, deep learning may revolutionize the natural sciences, enhancing our capacity to model and predict natural occurrences. This could herald a new era of scientific exploration, bringing significant advancements across…

Artificial Intelligence · Computer Science 2023-10-13 Shuaiwen Leon Song , Bonnie Kruft , Minjia Zhang , Conglong Li , Shiyang Chen , Chengming Zhang , Masahiro Tanaka , Xiaoxia Wu , Jeff Rasley , Ammar Ahmad Awan , Connor Holmes , Martin Cai , Adam Ghanem , Zhongzhu Zhou , Yuxiong He , Pete Luferenko , Divya Kumar , Jonathan Weyn , Ruixiong Zhang , Sylwester Klocek , Volodymyr Vragov , Mohammed AlQuraishi , Gustaf Ahdritz , Christina Floristean , Cristina Negri , Rao Kotamarthi , Venkatram Vishwanath , Arvind Ramanathan , Sam Foreman , Kyle Hippe , Troy Arcomano , Romit Maulik , Maxim Zvyagin , Alexander Brace , Bin Zhang , Cindy Orozco Bohorquez , Austin Clyde , Bharat Kale , Danilo Perez-Rivera , Heng Ma , Carla M. Mann , Michael Irvin , J. Gregory Pauloski , Logan Ward , Valerie Hayot , Murali Emani , Zhen Xie , Diangen Lin , Maulik Shukla , Ian Foster , James J. Davis , Michael E. Papka , Thomas Brettin , Prasanna Balaprakash , Gina Tourassi , John Gounley , Heidi Hanson , Thomas E Potok , Massimiliano Lupo Pasini , Kate Evans , Dan Lu , Dalton Lunga , Junqi Yin , Sajal Dash , Feiyi Wang , Mallikarjun Shankar , Isaac Lyngaas , Xiao Wang , Guojing Cong , Pei Zhang , Ming Fan , Siyan Liu , Adolfy Hoisie , Shinjae Yoo , Yihui Ren , William Tang , Kyle Felker , Alexey Svyatkovskiy , Hang Liu , Ashwin Aji , Angela Dalton , Michael Schulte , Karl Schulz , Yuntian Deng , Weili Nie , Josh Romero , Christian Dallago , Arash Vahdat , Chaowei Xiao , Thomas Gibbs , Anima Anandkumar , Rick Stevens

The advances in Artificial Intelligence are creating new opportunities to improve lives of people around the world, from business to healthcare, from lifestyle to education. For example, some systems profile the users using their…

Machine Learning · Computer Science 2023-01-02 Arkadipta De , Satya Swaroop Gudipudi , Sourab Panchanan , Maunendra Sankar Desarkar

Analogies have been central to creative problem-solving throughout the history of science and technology. As the number of scientific papers continues to increase exponentially, there is a growing opportunity for finding diverse solutions…

Human-Computer Interaction · Computer Science 2022-06-01 Hyeonsu B. Kang , Xin Qian , Tom Hope , Dafna Shahaf , Joel Chan , Aniket Kittur

Artificial intelligence has demonstrated remarkable capability in predicting scientific properties, yet scientific discovery remains an inherently physical, long-horizon pursuit governed by experimental cycles. Most current computational…

Artificial Intelligence · Computer Science 2026-03-23 Xiang Zhuang , Chenyi Zhou , Kehua Feng , Zhihui Zhu , Yunfan Gao , Yijie Zhong , Yichi Zhang , Junjie Huang , Keyan Ding , Lei Bai , Haofen Wang , Qiang Zhang , Huajun Chen

Automated reasoning is a key technology in the young but rapidly growing field of Explainable Artificial Intelligence (XAI). Explanability helps build trust in artificial intelligence systems beyond their mere predictive accuracy and…

Artificial Intelligence · Computer Science 2026-03-20 Ashlin Iser

We present a method for the automated discovery of system-level dynamics in Flow-Lenia--a continuous cellular automaton (CA) with mass conservation and parameter localization-using a curiosity--driven AI scientist. This method aims to…

Artificial Intelligence · Computer Science 2026-01-30 Thomas Michel , Marko Cvjetko , Gautier Hamon , Pierre-Yves Oudeyer , Clément Moulin-Frier

Self-driving laboratories (SDLs) close the loop between experiment design, automated execution, and data-driven decision making, and they provide a demanding testbed for agentic AI under expensive actions, noisy and delayed feedback, strict…

Artificial Intelligence · Computer Science 2026-01-27 Xuanzhou Chen , Audrey Wang , Stanley Yin , Hanyang Jiang , Dong Zhang

The history of science is punctuated by serendipitous discoveries, where unexpected observations, rather than targeted hypotheses, opened new fields of inquiry. While modern autonomous laboratories excel at accelerating hypothesis testing,…

Artificial Intelligence · Computer Science 2025-08-12 Lance Yao , Suman Samantray , Ayana Ghosh , Kevin Roccapriore , Libor Kovarik , Sarah Allec , Maxim Ziatdinov

Keeping track of scientific challenges, advances and emerging directions is a fundamental part of research. However, researchers face a flood of papers that hinders discovery of important knowledge. In biomedicine, this directly impacts…

The powerful reasoning capabilities of Large Language Models (LLMs) in mathematics and coding, combined with their ability to automate complex tasks through agentic frameworks, present unprecedented opportunities for accelerating scientific…

Artificial Intelligence · Computer Science 2025-05-27 Jiabin Tang , Lianghao Xia , Zhonghang Li , Chao Huang

Large Language Model (LLM)-based multi-agent systems (MAS) demonstrate remarkable potential for scientific discovery. Existing approaches, however, often automate scientific discovery using predefined workflows that lack rationality…

Machine Learning · Computer Science 2026-02-10 Yingming Pu , Tao Lin , Hongyu Chen

The Science of Science (SoS) explores the mechanisms underlying scientific discovery, and offers valuable insights for enhancing scientific efficiency and fostering innovation. Traditional approaches often rely on simplistic assumptions and…

Artificial Intelligence · Computer Science 2025-05-20 Renqi Chen , Haoyang Su , Shixiang Tang , Zhenfei Yin , Qi Wu , Hui Li , Ye Sun , Nanqing Dong , Wanli Ouyang , Philip Torr

There is an increasing need in our society to achieve faster advances in Science to tackle urgent problems, such as climate changes, environmental hazards, sustainable energy systems, pandemics, among others. In certain domains like…

The prevailing model for disseminating scientific knowledge relies on individual publications dispersed across numerous journals and archives. This legacy system is ill suited to the recent exponential proliferation of publications,…