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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

This review critically distinguishes between AI Agents and Agentic AI, offering a structured, conceptual taxonomy, application mapping, and analysis of opportunities and challenges to clarify their divergent design philosophies and…

Artificial Intelligence · Computer Science 2025-10-01 Ranjan Sapkota , Konstantinos I. Roumeliotis , Manoj Karkee

With the rise of artificial intelligence (AI), applying large language models (LLMs) to mathematical problem-solving has attracted increasing attention. Most existing approaches attempt to improve Operations Research (OR) optimization…

Artificial Intelligence · Computer Science 2025-08-04 Bowen Zhang , Pengcheng Luo , Genke Yang , Boon-Hee Soong , Chau Yuen

Reinforcement learning (RL) algorithms have been around for decades and employed to solve various sequential decision-making problems. These algorithms however have faced great challenges when dealing with high-dimensional environments. The…

Machine Learning · Computer Science 2020-04-01 Thanh Thi Nguyen , Ngoc Duy Nguyen , Saeid Nahavandi

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

This study provides a comprehensive analysis of the development, functioning, and application of generative artificial intelligence (GenAI) and large language models (LLMs), with an emphasis on their implications for research and education.…

Computers and Society · Computer Science 2025-08-27 Jussi S. Jauhiainen , Aurora Toppari

Traditional Data+AI systems utilize data-driven techniques to optimize performance, but they rely heavily on human experts to orchestrate system pipelines, enabling them to adapt to changes in data, queries, tasks, and environments. For…

Databases · Computer Science 2025-07-03 Zhaoyan Sun , Jiayi Wang , Xinyang Zhao , Jiachi Wang , Guoliang Li

Building agents, systems that perceive and act upon their environment with a degree of autonomy, has long been a focus of AI research. This pursuit has recently become vastly more practical with the emergence of large language models (LLMs)…

Modern science is reaching a critical inflection point. Instruments across disciplines, from particle physics and astronomy to genomics and climate modeling, now produce data of such scale, diversity, and interdependence that traditional…

High Energy Physics - Experiment · Physics 2026-03-10 Ke Li , Beijiang Liu , Bruce Mellado , Changzheng Yuan , Zhengde Zhang

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

This survey investigates foundational technologies essential for developing effective Large Language Model (LLM)-based multi-agent systems. Aiming to answer how best to optimize these systems for collaborative, dynamic environments, we…

Multiagent Systems · Computer Science 2025-04-04 R. M. Aratchige , W. M. K. S. Ilmini

Agentic AI has significantly extended the capabilities of large language models (LLMs) by enabling complex reasoning and tool use. However, most existing frameworks are tailored to domains such as mathematics, coding, or web automation, and…

Artificial Intelligence · Computer Science 2025-10-15 Md Hasebul Hasan , Mahir Labib Dihan , Tanzima Hashem , Mohammed Eunus Ali , Md Rizwan Parvez

Automated machine learning (AutoML) accelerates AI development by automating tasks in the development pipeline, such as optimal model search and hyperparameter tuning. Existing AutoML systems often require technical expertise to set up…

Machine Learning · Computer Science 2025-06-09 Patara Trirat , Wonyong Jeong , Sung Ju Hwang

The rapid development of large language models (LLMs) has led to the widespread deployment of LLM agents across diverse industries, including customer service, content generation, data analysis, and even healthcare. However, as more LLM…

Artificial Intelligence · Computer Science 2025-06-24 Yingxuan Yang , Huacan Chai , Yuanyi Song , Siyuan Qi , Muning Wen , Ning Li , Junwei Liao , Haoyi Hu , Jianghao Lin , Gaowei Chang , Weiwen Liu , Ying Wen , Yong Yu , Weinan Zhang

Large language models (LLMs) have demonstrated remarkable capabilities across a range of text-generation tasks. However, LLMs still struggle with problems requiring multi-step decision-making and environmental feedback, such as online…

Artificial Intelligence · Computer Science 2025-02-18 Zhenfang Chen , Delin Chen , Rui Sun , Wenjun Liu , Chuang Gan

Information tasks such as writing surveys or analytical reports require complex search and reasoning, and have recently been grouped under the umbrella of \textit{deep research} -- a term also adopted by recent models targeting these…

Transformer-based large language models are rapidly advancing in the field of machine learning research, with applications spanning natural language, biology, chemistry, and computer programming. Extreme scaling and reinforcement learning…

Chemical Physics · Physics 2023-04-12 Daniil A. Boiko , Robert MacKnight , Gabe Gomes

Recommender systems are essential components of many online platforms, yet traditional approaches still struggle with understanding complex user preferences and providing explainable recommendations. The emergence of Large Language Model…

Information Retrieval · Computer Science 2025-03-05 Qiyao Peng , Hongtao Liu , Hua Huang , Qing Yang , Minglai Shao

Training AI models has always been challenging, especially when there is a need for custom models to provide personalized services. Algorithm engineers often face a lengthy process to iteratively develop models tailored to specific business…

Artificial Intelligence · Computer Science 2023-11-27 Haoyuan Li , Hao Jiang , Tianke Zhang , Zhelun Yu , Aoxiong Yin , Hao Cheng , Siming Fu , Yuhao Zhang , Wanggui He

As agent-based systems continue to evolve, deep research agents are capable of automatically generating research-style reports across diverse domains. While these agents promise to streamline information synthesis and knowledge exploration,…

Artificial Intelligence · Computer Science 2026-04-08 Yi Yuan , Xuhong Wang , Shanzhe Lei