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Related papers: LLM-AutoSciLab: Closed-Loop Scientific Discovery v…

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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

Advances in robotic control and sensing have propelled the rise of automated scientific laboratories capable of high-throughput experiments. However, automated scientific laboratories are currently limited by human intuition in their…

Machine Learning · Computer Science 2024-12-18 Saaketh Desai , Sadhvikas Addamane , Jeffrey Y. Tsao , Igal Brener , Laura P. Swiler , Remi Dingreville , Prasad P. Iyer

The cognitive sciences aim to understand intelligence by formalizing underlying operations as computational models. Traditionally, this follows a cycle of discovery where researchers develop paradigms, collect data, and test predefined…

Artificial Intelligence · Computer Science 2026-03-24 Akshay K. Jagadish , Milena Rmus , Kristin Witte , Marvin Mathony , Marcel Binz , Eric Schulz

The promise of autonomous scientific discovery (ASD) hinges not only on answering questions, but also on knowing which questions to ask. Most recent works in ASD explore the use of large language models (LLMs) in goal-driven settings,…

Can the rapid advances in code generation, function calling, and data analysis using large language models (LLMs) help automate the search and verification of hypotheses purely from a set of provided datasets? To evaluate this question, we…

The advancements of large language models (LLMs) have piqued growing interest in developing LLM-based language agents to automate scientific discovery end-to-end, which has sparked both excitement and skepticism about their true…

Large language models are emerging as powerful tools for scientific law discovery, a foundational challenge in AI-driven science. However, existing benchmarks for this task suffer from a fundamental methodological trilemma, forcing a…

Large language models (LLMs) have shown potential in assisting scientific research, yet their ability to discover high-quality research hypotheses remains unexamined due to the lack of a dedicated benchmark. To address this gap, we…

Computation and Language · Computer Science 2026-04-21 Yujie Liu , Zonglin Yang , Tong Xie , Jinjie Ni , Ben Gao , Yuqiang Li , Shixiang Tang , Wanli Ouyang , Erik Cambria , Dongzhan Zhou

Scientific equation discovery is a fundamental task in the history of scientific progress, enabling the derivation of laws governing natural phenomena. Recently, Large Language Models (LLMs) have gained interest for this task due to their…

Computation and Language · Computer Science 2025-06-10 Parshin Shojaee , Ngoc-Hieu Nguyen , Kazem Meidani , Amir Barati Farimani , Khoa D Doan , Chandan K Reddy

Scientific discovery has long been constrained by human limitations in expertise, physical capability, and sleep cycles. The recent rise of AI scientists and automated laboratories has accelerated both the cognitive and operational aspects…

Autonomous agents powered by large language models (LLMs) promise to accelerate scientific discovery end-to-end, but rigorously evaluating their capacity for verifiable discovery remains a central challenge. Existing benchmarks face a…

Artificial Intelligence · Computer Science 2026-02-04 Zhen Wang , Fan Bai , Zhongyan Luo , Jinyan Su , Kaiser Sun , Xinle Yu , Jieyuan Liu , Kun Zhou , Claire Cardie , Mark Dredze , Eric P. Xing , Zhiting Hu

As LLMs make their way into many aspects of our lives, one place that warrants increased scrutiny with LLM usage is scientific research. Using LLMs for generating or analyzing data for research purposes is gaining popularity. But when such…

Human-Computer Interaction · Computer Science 2024-05-13 Chirag Shah

Active learning (AL) accelerates scientific discovery by prioritizing the most informative experiments, but traditional machine learning (ML) models used in AL suffer from cold-start limitations and domain-specific feature engineering,…

Machine Learning · Computer Science 2025-12-05 Hongchen Wang , Rafael Espinosa Castañeda , Jay R. Werber , Yao Fehlis , Edward Kim , Jason Hattrick-Simpers

Large-scale scientific datasets -- spanning health biobanks, cell atlases, Earth reanalyses, and more -- create opportunities for exploratory discovery unconstrained by specific research questions. We term this process hypothesis hunting:…

Artificial Intelligence · Computer Science 2025-10-13 Tennison Liu , Silas Ruhrberg Estévez , David L. Bentley , Mihaela van der Schaar

The scientific research paradigm is undergoing a profound transformation owing to the development of Artificial Intelligence (AI). Recent works demonstrate that various AI-assisted research methods can largely improve research efficiency by…

Artificial Intelligence · Computer Science 2025-04-10 Jiakang Yuan , Xiangchao Yan , Shiyang Feng , Bo Zhang , Tao Chen , Botian Shi , Wanli Ouyang , Yu Qiao , Lei Bai , Bowen Zhou

Autonomous experimentation has transformed microscopy and materials discovery by enabling closed-loop optimization including imaging and spectroscopy tuning, strucutre property relationship discovery, and exploration of combinatorial…

Materials Science · Physics 2026-05-11 Boris Slautin , Utkarsh Pratiush , Yu Liu , Kamyar Barakati , Sergei Kalinin

Autonomous scientific research is significantly advanced thanks to the development of AI agents. One key step in this process is finding the right scientific literature, whether to explore existing knowledge for a research problem, or to…

Most of the existing Large Language Model (LLM) benchmarks on scientific problem reasoning focus on problems grounded in high-school subjects and are confined to elementary algebraic operations. To systematically examine the reasoning…

Computation and Language · Computer Science 2024-07-01 Xiaoxuan Wang , Ziniu Hu , Pan Lu , Yanqiao Zhu , Jieyu Zhang , Satyen Subramaniam , Arjun R. Loomba , Shichang Zhang , Yizhou Sun , Wei Wang

This paper presents DataSciBench, a comprehensive benchmark for evaluating Large Language Model (LLM) capabilities in data science. Recent related benchmarks have primarily focused on single tasks, easily obtainable ground truth, and…

Computation and Language · Computer Science 2025-02-20 Dan Zhang , Sining Zhoubian , Min Cai , Fengzu Li , Lekang Yang , Wei Wang , Tianjiao Dong , Ziniu Hu , Jie Tang , Yisong Yue

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
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