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Agents powered by large language models have shown remarkable abilities in solving complex tasks. However, most agent systems remain reactive, limiting their effectiveness in scenarios requiring foresight and autonomous decision-making. In…

In this work, we investigate the potential of large language models (LLMs) based agents to automate data science tasks, with the goal of comprehending task requirements, then building and training the best-fit machine learning models.…

Machine Learning · Computer Science 2024-05-29 Siyuan Guo , Cheng Deng , Ying Wen , Hechang Chen , Yi Chang , Jun Wang

Mathematical modeling is a cornerstone of scientific discovery and engineering practice, enabling the translation of real-world problems into formal systems across domains such as physics, biology, and economics. Unlike mathematical…

Artificial Intelligence · Computer Science 2025-05-21 Fan Liu , Zherui Yang , Cancheng Liu , Tianrui Song , Xiaofeng Gao , Hao Liu

Clinical dialogue represents a complex duality requiring both the empathetic fluency of natural conversation and the rigorous precision of evidence-based medicine. While Large Language Models possess unprecedented linguistic capabilities,…

Other Quantitative Biology · Quantitative Biology 2025-12-02 Xiaoquan Zhi , Hongke Zhao , Likang Wu , Chuang Zhao , Hengshu Zhu

Background: There is great interest in agentic LLMs, large language models that act as agents. Objectives: We review the growing body of work in this area and provide a research agenda. Methods: Agentic LLMs are LLMs that (1) reason, (2)…

Artificial Intelligence · Computer Science 2026-01-01 Aske Plaat , Max van Duijn , Niki van Stein , Mike Preuss , Peter van der Putten , Kees Joost Batenburg

Computational social experiments, which typically employ agent-based modeling to create testbeds for piloting social experiments, not only provide a computational solution to the major challenges faced by traditional experimental methods,…

Computers and Society · Computer Science 2025-08-13 Jinghua Piao , Yuwei Yan , Nian Li , Jun Zhang , Yong Li

Intelligent agents stand out as a potential path toward artificial general intelligence (AGI). Thus, researchers have dedicated significant effort to diverse implementations for them. Benefiting from recent progress in large language models…

Artificial Intelligence · Computer Science 2024-01-09 Yuheng Cheng , Ceyao Zhang , Zhengwen Zhang , Xiangrui Meng , Sirui Hong , Wenhao Li , Zihao Wang , Zekai Wang , Feng Yin , Junhua Zhao , Xiuqiang He

Large Language Models (LLMs) show promise in biomedicine but lack true causal understanding, relying instead on correlations. This paper envisions causal LLM agents that integrate multimodal data (text, images, genomics, etc.) and perform…

Artificial Intelligence · Computer Science 2025-05-23 Adib Bazgir , Amir Habibdoust Lafmajani , Yuwen Zhang

Accurate and efficient question-answering systems are essential for delivering high-quality patient care in the medical field. While Large Language Models (LLMs) have made remarkable strides across various domains, they continue to face…

Computation and Language · Computer Science 2025-01-22 Hang Yang , Hao Chen , Hui Guo , Yineng Chen , Ching-Sheng Lin , Shu Hu , Jinrong Hu , Xi Wu , Xin Wang

Humans solve problems by executing targeted plans, yet large language models (LLMs) remain unreliable for structured workflow execution. We propose RunAgent, a multi-agent plan execution platform that interprets natural-language plans while…

Machine Learning · Computer Science 2026-05-04 Arunabh Srivastava , Mohammad A. , Khojastepour , Srimat Chakradhar , Sennur Ulukus

Large language models (LLMs) face challenges in solving complex mathematical problems that require comprehensive capacities to parse the statements, associate domain knowledge, perform compound logical reasoning, and integrate the…

Artificial Intelligence · Computer Science 2023-12-19 Haoran Liao , Qinyi Du , Shaohua Hu , Hao He , Yanyan Xu , Jidong Tian , Yaohui Jin

Large Language Model (LLM) Agents have recently garnered increasing interest yet they are limited in their ability to learn from trial and error, a key element of intelligent behavior. In this work, we argue that the capacity to learn new…

Artificial Intelligence · Computer Science 2024-08-09 Haiteng Zhao , Chang Ma , Guoyin Wang , Jing Su , Lingpeng Kong , Jingjing Xu , Zhi-Hong Deng , Hongxia Yang

PET theranostics is transforming precision oncology, yet treatment response varies substantially; many patients receiving 177Lu-PSMA radioligand therapy (RLT) for metastatic castration-resistant prostate cancer (mCRPC) fail to respond,…

Large language models (LLMs) have demonstrated impressive performance in understanding language and executing complex reasoning tasks. However, LLMs with long context windows have been notorious for their expensive training costs and high…

Computation and Language · Computer Science 2024-03-14 Jun Zhao , Can Zu , Hao Xu , Yi Lu , Wei He , Yiwen Ding , Tao Gui , Qi Zhang , Xuanjing Huang

The discovery of novel small molecule drugs remains a critical scientific challenge with far-reaching implications for treating diseases and advancing human health. Traditional drug development--especially for small molecule…

Biomolecules · Quantitative Biology 2025-04-01 Bowen Gao , Yanwen Huang , Yiqiao Liu , Wenxuan Xie , Wei-Ying Ma , Ya-Qin Zhang , Yanyan Lan

LLM agents are increasingly deployed to plan, retrieve, and write with tools, yet evaluation still leans on static benchmarks and small human studies. We present the Agent-Testing Agent (ATA), a meta-agent that combines static code…

Computation and Language · Computer Science 2025-08-26 Sameer Komoravolu , Khalil Mrini

The large language model (LLM) has achieved significant success across various domains. However, the inherent complexity of causal problems and causal theory poses challenges in accurately describing them in natural language, making it…

Artificial Intelligence · Computer Science 2025-10-15 Kairong Han , Kun Kuang , Ziyu Zhao , Junjian Ye , Fei Wu

Recent advancements in LLMs indicate potential for novel applications, as evidenced by the reasoning capabilities in the latest OpenAI and DeepSeek models. To apply these models to domain-specific applications beyond text generation,…

Cryptography and Security · Computer Science 2025-07-22 Felix Härer

The emergence of large language model (LLM)-based agents has significantly advanced the development of autonomous machine learning (ML) engineering. However, the dominant prompt-based paradigm exhibits limitations: smaller models lack the…

Computation and Language · Computer Science 2026-05-04 Zexi Liu , Jingyi Chai , Xinyu Zhu , Shuo Tang , Rui Ye , Bo Zhang , Lei Bai , Siheng Chen

Online health resources and large language models (LLMs) are increasingly used as a first point of contact for medical decision-making, yet their reliability in healthcare remains limited by low accuracy, lack of transparency, and…

Artificial Intelligence · Computer Science 2026-04-22 Yujia Liu , Sophia Yu , Hongyue Jin , Jessica Wen , Alexander Qian , Terrence Lee , Mattheus Ramsis , Gi Won Choi , Lianhui Qin , Xin Liu , Edward J. Wang