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Related papers: AI Agents in Drug Discovery

200 papers

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

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

Multimodal artificial intelligence (AI) systems have the potential to enhance clinical decision-making by interpreting various types of medical data. However, the effectiveness of these models across all medical fields is uncertain. Each…

The concept of the 'agent' has profoundly shaped Artificial Intelligence (AI) research, guiding development from foundational theories to contemporary applications like Large Language Model (LLM)-based systems. This paper critically…

Artificial Intelligence · Computer Science 2025-09-16 Jesse Gardner , Vladimir A. Baulin

The primary goal of this study is to analyze agentic workflows in education according to the proposed four major technological paradigms: reflection, planning, tool use, and multi-agent collaboration. We critically examine the role of AI…

Artificial Intelligence · Computer Science 2026-01-27 Firuz Kamalov , David Santandreu Calonge , Linda Smail , Dilshod Azizov , Dimple R. Thadani , Theresa Kwong , Amara Atif

Agentic AI marks an important transition from single-step generative models to systems capable of reasoning, planning, acting, and adapting over long-lasting tasks. By integrating memory, tool use, and iterative decision cycles, these…

Cryptography and Security · Computer Science 2026-01-12 Sahaya Jestus Lazer , Kshitiz Aryal , Maanak Gupta , Elisa Bertino

The field of drug discovery has experienced a remarkable transformation with the advent of artificial intelligence (AI) and machine learning (ML) technologies. However, as these AI and ML models are becoming more complex, there is a growing…

An Artificial Intelligence (AI) agent is a software entity that autonomously performs tasks or makes decisions based on pre-defined objectives and data inputs. AI agents, capable of perceiving user inputs, reasoning and planning tasks, and…

Cryptography and Security · Computer Science 2025-11-26 Zehang Deng , Yongjian Guo , Changzhou Han , Wanlun Ma , Junwu Xiong , Sheng Wen , Yang Xiang

LLM-based agents represent a paradigm shift in AI, enabling autonomous systems to plan, reason, and use tools while interacting with dynamic environments. This paper provides the first comprehensive survey of evaluation methods for these…

Artificial Intelligence · Computer Science 2026-04-24 Asaf Yehudai , Lilach Eden , Alan Li , Guy Uziel , Yilun Zhao , Roy Bar-Haim , Arman Cohan , Michal Shmueli-Scheuer

The rapid evolution of artificial intelligence (AI) has introduced AI agents as a disruptive paradigm across various industries, yet their application in machine translation (MT) remains underexplored. This paper describes and analyses the…

Computation and Language · Computer Science 2025-04-18 Vicent Briva-Iglesias

With the recent emergence of revolutionary autonomous agentic systems, research community is witnessing a significant shift from traditional static, passive, and domain-specific AI agents toward more dynamic, proactive, and generalizable…

Computer Vision and Pattern Recognition · Computer Science 2025-10-14 Huanjin Yao , Ruifei Zhang , Jiaxing Huang , Jingyi Zhang , Yibo Wang , Bo Fang , Ruolin Zhu , Yongcheng Jing , Shunyu Liu , Guanbin Li , Dacheng Tao

Integration of artificial intelligent (AI) agents in higher education is transforming teaching, learning and administrative processes. Although existing AI agents effectively support individual tasks, their implementation remains fragmented…

Artificial Intelligence · Computer Science 2026-05-15 Vidya K Sudarshan , Anushka Sisodia , Reshma A Ramachandra , Sia Batra , Josephine Chong Leng Leng

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

Recent research has demonstrated the effectiveness of Artificial Intelligence (AI), and more specifically, Large Language Models (LLMs), in supporting network configuration synthesis and automating network diagnosis tasks, among others. In…

Networking and Internet Architecture · Computer Science 2025-07-08 Zhihao Wang , Alessandro Cornacchia , Franco Galante , Carlo Centofanti , Alessio Sacco , Dingde Jiang

Recent advances in large language models have sparked growing interest in AI agents capable of solving complex, real-world tasks. However, most existing agent systems rely on manually crafted configurations that remain static after…

Artificial Intelligence · Computer Science 2025-09-03 Jinyuan Fang , Yanwen Peng , Xi Zhang , Yingxu Wang , Xinhao Yi , Guibin Zhang , Yi Xu , Bin Wu , Siwei Liu , Zihao Li , Zhaochun Ren , Nikos Aletras , Xi Wang , Han Zhou , Zaiqiao Meng

Large Language Models (LLMs) have advanced artificial intelligence by enabling human-like text generation and natural language understanding. However, their reliance on static training data limits their ability to respond to dynamic,…

Artificial Intelligence · Computer Science 2026-04-02 Aditi Singh , Abul Ehtesham , Saket Kumar , Tala Talaei Khoei , Athanasios V. Vasilakos

The pharmaceutical industry faces unprecedented challenges in drug discovery, with traditional approaches struggling to meet modern therapeutic development demands. This paper introduces a novel AI framework, Tippy, that transforms…

Agentic AI seeks to endow systems with sustained autonomy, reasoning, and interaction capabilities. To realize this vision, its assumptions about agency must be complemented by explicit models of cognition, cooperation, and governance. This…

Artificial Intelligence · Computer Science 2026-02-11 Virginia Dignum , Frank Dignum

Agentic systems have transformed how Large Language Models (LLMs) can be leveraged to create autonomous systems with goal-directed behaviors, consisting of multi-step planning and the ability to interact with different environments. These…

Artificial Intelligence · Computer Science 2026-01-27 Judy Zhu , Dhari Gandhi , Himanshu Joshi , Ahmad Rezaie Mianroodi , Sedef Akinli Kocak , Dhanesh Ramachandran

Recent advances in large language models (LLMs) have enabled the development of AI agents that exhibit increasingly human-like behaviors, including planning, adaptation, and social dynamics across diverse, interactive, and open-ended…

Neurons and Cognition · Quantitative Biology 2025-06-13 Lin Chen , Yunke Zhang , Jie Feng , Haoye Chai , Honglin Zhang , Bingbing Fan , Yibo Ma , Shiyuan Zhang , Nian Li , Tianhui Liu , Nicholas Sukiennik , Keyu Zhao , Yu Li , Ziyi Liu , Fengli Xu , Yong Li