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Drug discovery remains a formidable challenge: more than 90 percent of candidate molecules fail in clinical evaluation, and development costs often exceed one billion dollars per approved therapy. Disparate data streams, from genomics and…

Artificial Intelligence · Computer Science 2025-04-28 Kevin Song , Andrew Trotter , Jake Y. Chen

Data-driven social science research is inherently slow, relying on iterative cycles of observation, hypothesis generation, and experimental validation. While recent data-driven methods promise to accelerate parts of this process, they…

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

Hypothesis generation in biomedical research has traditionally centered on uncovering hidden relationships within vast scientific literature, often using methods like Literature-Based Discovery (LBD). Despite progress, current approaches…

Computation and Language · Computer Science 2025-11-13 Fuyi Yang , Chenchen Ye , Mingyu Derek Ma , Yijia Xiao , Matthew Yang , Wei Wang

Scientific discovery is a closed-loop process in which hypotheses guide data acquisition and observations refine the hypothesis space. Yet most approaches reduce discovery to supervised learning over fixed datasets, where limited…

Machine Learning · Computer Science 2026-05-26 Sanchit Kabra , Nikhil Abhyankar , Saaketh Desai , Prasad Iyer , Chandan K Reddy

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

The rapid advancement of large language models (LLMs) has transformed the landscape of agentic information seeking capabilities through the integration of tools such as search engines and web browsers. However, current mainstream approaches…

Computation and Language · Computer Science 2025-05-29 Dingchu Zhang , Yida Zhao , Jialong Wu , Baixuan Li , Wenbiao Yin , Liwen Zhang , Yong Jiang , Yufeng Li , Kewei Tu , Pengjun Xie , Fei Huang

Large Language Models (LLMs) are transforming scientific hypothesis generation and validation by enabling information synthesis, latent relationship discovery, and reasoning augmentation. This survey provides a structured overview of…

The exponential growth of scientific knowledge has made the automated generation of scientific hypotheses that combine novelty, feasibility, and research value a core challenge. Existing methods based on large language models fail to…

Artificial Intelligence · Computer Science 2025-08-05 Shiyang Duan , Yuan Tian , Qi Bing , Xiaowei Shao

As scientific research becomes increasingly complex, innovative tools are needed to manage vast data, facilitate interdisciplinary collaboration, and accelerate discovery. Large language models (LLMs) are now evolving into LLM-based…

Artificial Intelligence · Computer Science 2026-02-03 Shuo Ren , Can Xie , Pu Jian , Zhenjiang Ren , Chunlin Leng , Jiajun Zhang

Hypothesis generation is a fundamental step in scientific discovery, yet it is increasingly challenged by information overload and disciplinary fragmentation. Recent advances in Large Language Models (LLMs) have sparked growing interest in…

The rapid advancement of large language models (LLMs) has driven the development of agentic systems capable of autonomously performing complex tasks. Despite their impressive capabilities, LLMs remain constrained by their internal knowledge…

Information Retrieval · Computer Science 2025-08-19 Wenlin Zhang , Xiaopeng Li , Yingyi Zhang , Pengyue Jia , Yichao Wang , Huifeng Guo , Yong Liu , Xiangyu Zhao

Significant scientific discoveries have driven the progress of human civilisation. The explosion of scientific literature and data has created information barriers across disciplines that have slowed the pace of scientific discovery. Large…

Computation and Language · Computer Science 2023-11-13 Biqing Qi , Kaiyan Zhang , Haoxiang Li , Kai Tian , Sihang Zeng , Zhang-Ren Chen , Bowen Zhou

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

Computing has long served as a cornerstone of scientific discovery. Recently, a paradigm shift has emerged with the rise of large language models (LLMs), introducing autonomous systems, referred to as agents, that accelerate discovery…

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…

Automating scientific discovery requires more than generating papers from ideas. Real research is iterative: hypotheses are challenged from multiple perspectives, experiments fail and inform the next attempt, and lessons accumulate across…

Large language models (LLMs) have been widely integrated into information retrieval to advance traditional techniques. However, effectively enabling LLMs to seek accurate knowledge in complex tasks remains a challenge due to the complexity…

Computation and Language · Computer Science 2025-05-27 Zhengliang Shi , Lingyong Yan , Dawei Yin , Suzan Verberne , Maarten de Rijke , Zhaochun Ren

Large language models (LLMs) have grown in their usage to provide support for question answering across numerous disciplines. The models on their own have already shown promise for answering basic questions, however fail quickly where…

Information Retrieval · Computer Science 2025-04-15 David Brett , Anniek Myatt

With recent Nobel Prizes recognising AI contributions to science, Large Language Models (LLMs) are transforming scientific research by enhancing productivity and reshaping the scientific method. LLMs are now involved in experimental design,…

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