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Artificial intelligence (AI) agents are emerging as transformative tools in drug discovery, with the ability to autonomously reason, act, and learn through complicated research workflows. Building on large language models (LLMs) coupled…

We report a framework that enables the wide adoption of authentic research educational methodology at various schools by addressing common barriers. The guiding principles we present were applied to implement a program in which teams of…

Computers and Society · Computer Science 2024-07-09 Sergey V Samsonau , Aziza Kurbonova , Lu Jiang , Hazem Lashen , Jiamu Bai , Theresa Merchant , Ruoxi Wang , Laiba Mehnaz , Zecheng Wang , Ishita Patil

Autonomous science agents built on large language models (LLMs) are increasingly used to generate hypotheses, design experiments, and produce reports. However, prior work mainly targets open-ended scientific problems with subjective outputs…

Computation and Language · Computer Science 2026-03-24 Tianshu Zhang , Huan Sun

Accelerated discovery in materials science demands autonomous systems capable of dynamically formulating and solving design problems. In this work, we introduce a novel framework that leverages Bayesian optimization over a problem…

Systems and Control · Electrical Eng. & Systems 2025-02-11 Danial Khatamsaz , Joseph Wagner , Brent Vela , Raymundo Arroyave , Douglas L. Allaire

This study empirically examines the "Evaluative AI" framework, which aims to enhance the decision-making process for AI users by transitioning from a recommendation-based approach to a hypothesis-driven one. Rather than offering direct…

Human-Computer Interaction · Computer Science 2024-11-14 Jaroslaw Kornowicz

Scientists are increasingly leveraging advances in instruments, automation, and collaborative tools to scale up their experiments and research goals, leading to new bursts of discovery. Various scientific disciplines, including…

We envision "AI scientists" as systems capable of skeptical learning and reasoning that empower biomedical research through collaborative agents that integrate AI models and biomedical tools with experimental platforms. Rather than taking…

Artificial Intelligence is a field that lives many lives, and the term has come to encompass a motley collection of scientific and commercial endeavours. In this paper, I articulate the contours of a rather neglected but central scientific…

Artificial Intelligence · Computer Science 2024-08-19 Dimitri Coelho Mollo

Scientific progress in Earth science depends on integrating data across the planet's interconnected spheres. However, the accelerating volume and fragmentation of multi-sphere knowledge and data have surpassed human analytical capacity.…

We contend that embodied learning is fundamentally a lifecycle problem rather than a single-stage optimization. Systems that optimize only one link (data collection, simulation, learning, or deployment) rarely sustain improvement or…

The dream of building machines that can do science has inspired scientists for decades. Remarkable advances have been made recently; however, we are still far from achieving this goal. In this paper, we focus on the scientific discovery…

Artificial Intelligence · Computer Science 2022-03-15 Abdullah Khalili , Abdelhamid Bouchachia

Recent advances in artificial intelligence (AI) and natural language processing (NLP) have enabled tools to support systematic literature reviews (SLRs), yet existing frameworks often produce outputs that are efficient but contextually…

General Finance · Quantitative Finance 2026-03-19 Wei Wei , Jin Zheng , Zining Wang

Tool-augmented large language model (LLM) agents promise to unify scientific reasoning with computation, yet their deployment in high-stakes domains like drug discovery is bottlenecked by two critical barriers: unconstrained tool-use…

Artificial Intelligence · Computer Science 2026-03-05 He Cao , Siyu Liu , Fan Zhang , Zijing Liu , Hao Li , Bin Feng , Shengyuan Bai , Leqing Chen , Kai Xie , Yu Li

Scientific algorithm discovery is iterative: hypotheses are proposed, implemented, stress-tested, and revised. Current LLM-guided search systems accelerate proposal generation, but often under-represent scientific structure by optimizing…

Machine Learning · Computer Science 2026-04-02 Youssef Mroueh , Carlos Fonseca , Brian Belgodere , David Cox

Scientific workflows have become integral tools in broad scientific computing use cases. Science discovery is increasingly dependent on workflows to orchestrate large and complex scientific experiments that range from execution of a…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-04-04 Rafael Ferreira da Silva , Rosa M. Badia , Venkat Bala , Debbie Bard , Peer-Timo Bremer , Ian Buckley , Silvina Caino-Lores , Kyle Chard , Carole Goble , Shantenu Jha , Daniel S. Katz , Daniel Laney , Manish Parashar , Frederic Suter , Nick Tyler , Thomas Uram , Ilkay Altintas , Stefan Andersson , William Arndt , Juan Aznar , Jonathan Bader , Bartosz Balis , Chris Blanton , Kelly Rosa Braghetto , Aharon Brodutch , Paul Brunk , Henri Casanova , Alba Cervera Lierta , Justin Chigu , Taina Coleman , Nick Collier , Iacopo Colonnelli , Frederik Coppens , Michael Crusoe , Will Cunningham , Bruno de Paula Kinoshita , Paolo Di Tommaso , Charles Doutriaux , Matthew Downton , Wael Elwasif , Bjoern Enders , Chris Erdmann , Thomas Fahringer , Ludmilla Figueiredo , Rosa Filgueira , Martin Foltin , Anne Fouilloux , Luiz Gadelha , Andy Gallo , Artur Garcia Saez , Daniel Garijo , Roman Gerlach , Ryan Grant , Samuel Grayson , Patricia Grubel , Johan Gustafsson , Valerie Hayot-Sasson , Oscar Hernandez , Marcus Hilbrich , AnnMary Justine , Ian Laflotte , Fabian Lehmann , Andre Luckow , Jakob Luettgau , Ketan Maheshwari , Motohiko Matsuda , Doriana Medic , Pete Mendygral , Marek Michalewicz , Jorji Nonaka , Maciej Pawlik , Loic Pottier , Line Pouchard , Mathias Putz , Santosh Kumar Radha , Lavanya Ramakrishnan , Sashko Ristov , Paul Romano , Daniel Rosendo , Martin Ruefenacht , Katarzyna Rycerz , Nishant Saurabh , Volodymyr Savchenko , Martin Schulz , Christine Simpson , Raul Sirvent , Tyler Skluzacek , Stian Soiland-Reyes , Renan Souza , Sreenivas Rangan Sukumar , Ziheng Sun , Alan Sussman , Douglas Thain , Mikhail Titov , Benjamin Tovar , Aalap Tripathy , Matteo Turilli , Bartosz Tuznik , Hubertus van Dam , Aurelio Vivas , Logan Ward , Patrick Widener , Sean Wilkinson , Justyna Zawalska , Mahnoor Zulfiqar

Scientific Large Language Models (Sci-LLMs) are transforming how knowledge is represented, integrated, and applied in scientific research, yet their progress is shaped by the complex nature of scientific data. This survey presents a…

Computation and Language · Computer Science 2025-10-21 Ming Hu , Chenglong Ma , Wei Li , Wanghan Xu , Jiamin Wu , Jucheng Hu , Tianbin Li , Guohang Zhuang , Jiaqi Liu , Yingzhou Lu , Ying Chen , Chaoyang Zhang , Cheng Tan , Jie Ying , Guocheng Wu , Shujian Gao , Pengcheng Chen , Jiashi Lin , Haitao Wu , Lulu Chen , Fengxiang Wang , Yuanyuan Zhang , Xiangyu Zhao , Feilong Tang , Encheng Su , Junzhi Ning , Xinyao Liu , Ye Du , Changkai Ji , Pengfei Jiang , Cheng Tang , Ziyan Huang , Jiyao Liu , Jiaqi Wei , Yuejin Yang , Xiang Zhang , Guangshuai Wang , Yue Yang , Huihui Xu , Ziyang Chen , Yizhou Wang , Chen Tang , Jianyu Wu , Yuchen Ren , Siyuan Yan , Zhonghua Wang , Zhongxing Xu , Shiyan Su , Shangquan Sun , Runkai Zhao , Zhisheng Zhang , Dingkang Yang , Jinjie Wei , Jiaqi Wang , Jiahao Xu , Jiangtao Yan , Wenhao Tang , Hongze Zhu , Yu Liu , Fudi Wang , Yiqing Shen , Yuanfeng Ji , Yanzhou Su , Tong Xie , Hongming Shan , Chun-Mei Feng , Zhi Hou , Diping Song , Lihao Liu , Yanyan Huang , Lequan Yu , Bin Fu , Shujun Wang , Xiaomeng Li , Xiaowei Hu , Yun Gu , Ben Fei , Benyou Wang , Yuewen Cao , Minjie Shen , Jie Xu , Haodong Duan , Fang Yan , Hongxia Hao , Jielan Li , Jiajun Du , Yanbo Wang , Imran Razzak , Zhongying Deng , Chi Zhang , Lijun Wu , Conghui He , Zhaohui Lu , Jinhai Huang , Wenqi Shao , Yihao Liu , Siqi Luo , Yi Xin , Xiaohong Liu , Fenghua Ling , Yuqiang Li , Aoran Wang , Siqi Sun , Qihao Zheng , Nanqing Dong , Tianfan Fu , Dongzhan Zhou , Yan Lu , Wenlong Zhang , Jin Ye , Jianfei Cai , Yirong Chen , Wanli Ouyang , Yu Qiao , Zongyuan Ge , Shixiang Tang , Junjun He , Chunfeng Song , Lei Bai , Bowen Zhou

We present Claw AI Lab, a lab-native autonomous research platform that advances automated research from a hidden prompt-to-paper pipeline into an interactive AI laboratory. Rather than centering the system around a single agent or a fixed…

Artificial Intelligence · Computer Science 2026-05-22 Fan Wu , Cheng Chen , Zhenshan Tan , Taiyu Zhang , Xinzhen Xu , Yanyu Qian , Dingcheng Gao , Lanyun Zhu , Qi Zhu , Yi Tan , Deyi Ji , Guosheng Lin , Tianrun Chen , Deheng Ye , Fayao Liu

Human-centered AI (HCAI) is a design philosophy that advocates prioritizing humans in designing, developing, and deploying intelligent systems, aiming to maximize the benefits of AI to humans and avoid potential adverse impacts. While HCAI…

Artificial Intelligence · Computer Science 2023-11-15 Wei Xu , Zaifeng Gao

Scientific discovery is poised for rapid advancement through advanced robotics and artificial intelligence. Current scientific practices face substantial limitations as manual experimentation remains time-consuming and resource-intensive,…

Computation and Language · Computer Science 2025-04-04 Pengsong Zhang , Heng Zhang , Huazhe Xu , Renjun Xu , Zhenting Wang , Cong Wang , Animesh Garg , Zhibin Li , Arash Ajoudani , Xinyu Liu

High throughput experimentation tools, machine learning (ML) methods, and open material databases are radically changing the way new materials are discovered. From the experimentally driven approach in the past, we are moving quickly…

Materials Science · Physics 2025-08-06 Albertus Denny Handoko , Riko I Made