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Traditional drug design faces significant challenges due to inherent chemical and biological complexities, often resulting in high failure rates in clinical trials. Deep learning advancements, particularly generative models, offer potential…

Quantitative Methods · Quantitative Biology 2025-08-27 Mahsa Sheikholeslami , Navid Mazrouei , Yousof Gheisari , Afshin Fasihi , Matin Irajpour , Ali Motahharynia

A drug molecule is a substance that changes the organism's mental or physical state. Every approved drug has an indication, which refers to the therapeutic use of that drug for treating a particular medical condition. While the Large…

Artificial Intelligence · Computer Science 2024-02-20 David Oniani , Jordan Hilsman , Chengxi Zang , Junmei Wang , Lianjin Cai , Jan Zawala , Yanshan Wang

Proactive agents that anticipate user intentions without explicit prompts represent a significant evolution in human-AI interaction, promising to reduce cognitive load and streamline workflows. However, existing datasets suffer from two…

Human-Computer Interaction · Computer Science 2026-02-11 Yuanbo Tang , Huaze Tang , Tingyu Cao , Lam Nguyen , Anping Zhang , Xinwen Cao , Chunkang Liu , Wenbo Ding , Yang Li

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

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

People commonly leverage structured content to accelerate knowledge acquisition and research problem solving. Among these, roadmaps guide researchers through hierarchical subtasks to solve complex research problems step by step. Despite…

Computation and Language · Computer Science 2026-05-01 Jiacheng Liu , Zichen Tang , Zhongjun Yang , Xinyi Hu , Xueyuan Lin , Linwei Jia , Ruofei Bai , Rongjin Li , Shiyao Peng , Haocheng Gao , Haihong E

Advances in large language models (LLMs) have created new opportunities in data science, but their deployment is often limited by the challenge of finding relevant data in large data lakes. Existing methods struggle with this: both single-…

Multiagent Systems · Computer Science 2026-02-03 Alireza Salemi , Mihir Parmar , Palash Goyal , Yiwen Song , Jinsung Yoon , Hamed Zamani , Tomas Pfister , Hamid Palangi

Pharmaceutical patents play a vital role in biochemical industries, especially in drug discovery, providing researchers with unique early access to data, experimental results, and research insights. With the advancement of machine learning,…

Machine Learning · Computer Science 2024-10-30 Xin Wang , Yifan Zhang , Xiaojing Zhang , Longhui Yu , Xinna Lin , Jindong Jiang , Bin Ma , Kaicheng Yu

We introduce Agentic Reasoning, a framework that enhances large language model (LLM) reasoning by integrating external tool-using agents. Agentic Reasoning dynamically leverages web search, code execution, and structured memory to address…

Artificial Intelligence · Computer Science 2025-07-16 Junde Wu , Jiayuan Zhu , Yuyuan Liu , Min Xu , Yueming Jin

Large language model (LLM)-based agents have demonstrated remarkable capabilities in addressing complex tasks, thereby enabling more advanced information retrieval and supporting deeper, more sophisticated human information-seeking…

Artificial Intelligence · Computer Science 2025-11-11 Yuyang Zhao , Wentao Shi , Fuli Feng , Xiangnan He

Large Language Models (LLMs) have revolutionized software engineering (SE), showcasing remarkable proficiency in various coding tasks. Despite recent advancements that have enabled the creation of autonomous software agents utilizing LLMs…

Software Engineering · Computer Science 2025-09-08 Huy Nhat Phan , Tien N. Nguyen , Phong X. Nguyen , Nghi D. Q. Bui

Large Language Models (LLMs) have shown promise in automated code generation but typically excel only in simpler tasks such as generating standalone code units. Real-world software development, however, often involves complex code…

Software Engineering · Computer Science 2024-08-12 Kechi Zhang , Jia Li , Ge Li , Xianjie Shi , Zhi Jin

With the development of artificial intelligence (AI), large language models (LLM) are widely used in many fields. However, the reasoning ability of LLM is still very limited when it comes to mathematical reasoning. Mathematics plays an…

Computation and Language · Computer Science 2024-08-06 Wenbei Xie , Donglin Liu , Haoran Yan , Wenjie Wu , Zongyang Liu

AI agentic programming is an emerging paradigm where large language model (LLM)-based coding agents autonomously plan, execute, and interact with tools such as compilers, debuggers, and version control systems. Unlike conventional code…

Software Engineering · Computer Science 2025-09-16 Huanting Wang , Jingzhi Gong , Huawei Zhang , Jie Xu , Zheng Wang

Mental disorders represent a critical global health challenge, and social media is increasingly viewed as a vital resource for real-time digital phenotyping and intervention. To leverage this data, large language models (LLMs) have been…

Computation and Language · Computer Science 2025-12-23 Zhuohan Ge , Darian Li , Yubo Wang , Nicole Hu , Xinyi Zhu , Haoyang Li , Xin Zhang , Mingtao Zhang , Shihao Qi , Yuming Xu , Han Shi , Chen Jason Zhang , Qing Li

AI-empowered music processing is a diverse field that encompasses dozens of tasks, ranging from generation tasks (e.g., timbre synthesis) to comprehension tasks (e.g., music classification). For developers and amateurs, it is very difficult…

Computation and Language · Computer Science 2023-10-26 Dingyao Yu , Kaitao Song , Peiling Lu , Tianyu He , Xu Tan , Wei Ye , Shikun Zhang , Jiang Bian

The advances made by Large Language Models (LLMs) have led to the pursuit of LLM agents that can solve intricate, multi-step reasoning tasks. As with any research pursuit, benchmarking and evaluation are key corner stones to efficient and…

Artificial Intelligence · Computer Science 2024-04-10 Luca Gioacchini , Giuseppe Siracusano , Davide Sanvito , Kiril Gashteovski , David Friede , Roberto Bifulco , Carolin Lawrence

Molecule generation and optimization is a fundamental task in chemical domain. The rapid development of intelligent tools, especially large language models (LLMs) with powerful knowledge reserves and interactive capabilities, has provided…

Machine Learning · Computer Science 2026-02-10 Haoran Liu , Zheni Zeng , Yukun Yan , Yuxuan Chen , Yunduo Xiao

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…

The rise of large language models (LLMs) has sparked a surge of interest in agents, leading to the rapid growth of agent frameworks. Agent frameworks are software toolkits and libraries that provide standardized components, abstractions,…

Software Engineering · Computer Science 2025-12-02 Yanlin Wang , Xinyi Xu , Jiachi Chen , Tingting Bi , Wenchao Gu , Zibin Zheng
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