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Large language models (LLMs) have emerged as powerful tools in chemistry, significantly impacting molecule design, property prediction, and synthesis optimization. This review highlights LLM capabilities in these domains and their potential…

Machine Learning · Computer Science 2024-11-18 Mayk Caldas Ramos , Christopher J. Collison , Andrew D. White

The causal capabilities of large language models (LLMs) are a matter of significant debate, with critical implications for the use of LLMs in societally impactful domains such as medicine, science, law, and policy. We conduct a "behavorial"…

Artificial Intelligence · Computer Science 2024-08-21 Emre Kıcıman , Robert Ness , Amit Sharma , Chenhao Tan

Computational experiments have emerged as a valuable method for studying complex systems, involving the algorithmization of counterfactuals. However, accurately representing real social systems in Agent-based Modeling (ABM) is challenging…

Artificial Intelligence · Computer Science 2024-02-02 Qun Ma , Xiao Xue , Deyu Zhou , Xiangning Yu , Donghua Liu , Xuwen Zhang , Zihan Zhao , Yifan Shen , Peilin Ji , Juanjuan Li , Gang Wang , Wanpeng Ma

As the significance of understanding the cause-and-effect relationships among variables increases in the development of modern systems and algorithms, learning causality from observational data has become a preferred and efficient approach…

Machine Learning · Computer Science 2024-11-28 Xiaoxuan Li , Yao Liu , Ruoyu Wang , Lina Yao

Medical Decision-Making (MDM) is a multi-faceted process that requires clinicians to assess complex multi-modal patient data patient, often collaboratively. Large Language Models (LLMs) promise to streamline this process by synthesizing…

For a long time, humanity has pursued artificial intelligence (AI) equivalent to or surpassing the human level, with AI agents considered a promising vehicle for this pursuit. AI agents are artificial entities that sense their environment,…

We assess the ability of large language models (LLMs) to answer causal questions by analyzing their strengths and weaknesses against three types of causal question. We believe that current LLMs can answer causal questions with existing…

Recent breakthroughs in artificial intelligence have driven a paradigm shift, where large language models (LLMs) with billions or trillions of parameters are trained on vast datasets, achieving unprecedented success across a series of…

Computation and Language · Computer Science 2024-10-22 Anpeng Wu , Kun Kuang , Minqin Zhu , Yingrong Wang , Yujia Zheng , Kairong Han , Baohong Li , Guangyi Chen , Fei Wu , Kun Zhang

This paper presents an innovative large language model (LLM) agent framework for enhancing diagnostic accuracy in simulated clinical environments using the AgentClinic benchmark. The proposed automatic correction enables doctor agents to…

Artificial Intelligence · Computer Science 2024-10-15 Abhishek Dutta , Yen-Che Hsiao

Objective: This study investigates the potential of Large Language Models (LLMs) as an alternative to human expert elicitation for extracting structured causal knowledge and facilitating causal modeling in biometric and healthcare…

Artificial Intelligence · Computer Science 2025-04-15 Olha Shaposhnyk , Daria Zahorska , Svetlana Yanushkevich

Uncovering cause-and-effect mechanisms from data is fundamental to scientific progress. While large language models (LLMs) show promise for enhancing causal discovery (CD) from unstructured data, their application to the increasingly…

Machine Learning · Computer Science 2025-10-31 Jin Li , Shoujin Wang , Qi Zhang , Feng Liu , Tongliang Liu , Longbing Cao , Shui Yu , Fang Chen

Large language models (LLMs) have shown various ability on natural language processing, including problems about causality. It is not intuitive for LLMs to command causality, since pretrained models usually work on statistical associations,…

Computation and Language · Computer Science 2024-08-27 Chenyang Zhang , Haibo Tong , Bin Zhang , Dongyu Zhang

Recent advances in artificial intelligence, particularly large language models LLMs, have shown promising capabilities in transforming rare disease research. This survey paper explores the integration of LLMs in the analysis of rare…

Computation and Language · Computer Science 2025-05-26 Valentina Carbonari , Pierangelo Veltri , Pietro Hiram Guzzi

Objective: Large language models (LLMs) are attracting increasing interest in healthcare. This commentary evaluates the potential of LLMs to improve clinical prediction models (CPMs) for diagnostic and prognostic tasks, with a focus on…

Computers and Society · Computer Science 2025-11-07 Yusuf Yildiz , Goran Nenadic , Meghna Jani , David A. Jenkins

Rapid advancements in imaging techniques and analytical methods over the past decade have revolutionized our ability to comprehensively probe the biological world at multiple scales, pinpointing the type, quantity, location, and even…

Artificial Intelligence · Computer Science 2025-10-02 Shanghang Zhang , Gaole Dai , Tiejun Huang , Jianxu Chen

The integration of Large Language Models (LLMs) into the drug discovery and development field marks a significant paradigm shift, offering novel methodologies for understanding disease mechanisms, facilitating drug discovery, and optimizing…

Quantitative Methods · Quantitative Biology 2024-09-10 Yizhen Zheng , Huan Yee Koh , Maddie Yang , Li Li , Lauren T. May , Geoffrey I. Webb , Shirui Pan , George Church

The development of large language models (LLMs) has brought unprecedented possibilities for artificial intelligence (AI) based medical diagnosis. However, the application perspective of LLMs in real diagnostic scenarios is still unclear…

Computation and Language · Computer Science 2024-05-21 Zhoujian Sun , Cheng Luo , Ziyi Liu , Zhengxing Huang

Large language model (LLM) agents-especially smaller, open-source models-often produce causally invalid or incoherent actions in collaborative tasks due to their reliance on surface-level correlations rather than grounded causal reasoning.…

Artificial Intelligence · Computer Science 2025-08-20 Minh Hoang Nguyen , Van Dai Do , Dung Nguyen , Thin Nguyen , Hung Le

Recent advances in large language models (LLMs) have shown promising results in medical diagnosis, with some studies indicating superior performance compared to human physicians in specific scenarios. However, the diagnostic capabilities of…

Artificial Intelligence · Computer Science 2025-03-24 Zhoujian Sun , Ziyi Liu , Cheng Luo , Jiebin Chu , Zhengxing Huang

Large Language Model (LLM)-based agents have demonstrated strong capabilities across a wide range of tasks, and their application in the medical domain holds particular promise due to the demand for high generalizability and reliance on…

Artificial Intelligence · Computer Science 2025-08-18 Yangyang Zhuang , Wenjia Jiang , Jiayu Zhang , Ze Yang , Joey Tianyi Zhou , Chi Zhang