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Large-language models (LLMs) and agentic systems present exciting opportunities to accelerate drug discovery. In this study, we examine the modularity of LLM-based agentic systems for drug discovery, i.e., whether parts of the system such…

Machine Learning · Computer Science 2025-08-22 Laura van Weesep , Samuel Genheden , Ola Engkvist , Jens Sjölund

This study presents the LLM-Agent-Controller, a multi-agent large language model (LLM) system developed to address a wide range of problems in control engineering (Control Theory). The system integrates a central controller agent with…

Artificial Intelligence · Computer Science 2025-05-27 Rasoul Zahedifar , Sayyed Ali Mirghasemi , Mahdieh Soleymani Baghshah , Alireza Taheri

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

We present Agent Lightning, a flexible and extensible framework that enables Reinforcement Learning (RL)-based training of Large Language Models (LLMs) for any AI agent. Unlike existing methods that tightly couple RL training with agent or…

Artificial Intelligence · Computer Science 2025-08-06 Xufang Luo , Yuge Zhang , Zhiyuan He , Zilong Wang , Siyun Zhao , Dongsheng Li , Luna K. Qiu , Yuqing Yang

Machine learning can predict human behavior well when substantial structured data and well-defined outcomes are available, but these models are typically limited to specific outcomes and cannot readily be applied to new domains. We test…

One paradigm of language model (LM) fine-tuning relies on creating large training datasets, under the assumption that high quantity and diversity will enable models to generalize to novel tasks after post-training. In practice, gathering…

Machine Learning · Computer Science 2025-10-10 Emre Can Acikgoz , Cheng Qian , Heng Ji , Dilek Hakkani-Tür , Gokhan Tur

As large language models (LLMs) continue to make significant strides, their better integration into agent-based simulations offers a transformational potential for understanding complex social systems. However, such integration is not…

Physics and Society · Physics 2024-05-14 Onder Gurcan

Large language models (LLMs) are increasingly leveraged to empower autonomous agents to simulate human beings in various fields of behavioral research. However, evaluating their capacity to navigate complex social interactions remains a…

Computation and Language · Computer Science 2024-11-26 Xinyi Mou , Jingcong Liang , Jiayu Lin , Xinnong Zhang , Xiawei Liu , Shiyue Yang , Rong Ye , Lei Chen , Haoyu Kuang , Xuanjing Huang , Zhongyu Wei

Training models to act as agents that can effectively navigate and perform actions in a complex environment, such as a web browser, has typically been challenging due to lack of training data. Large language models (LLMs) have recently…

Measuring the generalization ability of Large Language Models (LLMs) is challenging due to data contamination. As models grow and computation becomes cheaper, ensuring tasks and test cases are unseen during training phases will become…

Computation and Language · Computer Science 2025-07-09 Sougata Saha , Monojit Choudhury

This study focuses on using large language models (LLMs) as a planner for embodied agents that can follow natural language instructions to complete complex tasks in a visually-perceived environment. The high data cost and poor sample…

Artificial Intelligence · Computer Science 2023-09-08 Chan Hee Song , Jiaman Wu , Clayton Washington , Brian M. Sadler , Wei-Lun Chao , Yu Su

Pretrained large language models (LLMs) are currently state-of-the-art for solving the vast majority of natural language processing tasks. While many real-world applications still require fine-tuning to reach satisfactory levels of…

Recent studies have uncovered the potential of Large Language Models (LLMs) in addressing complex sequential decision-making tasks through the provision of high-level instructions. However, LLM-based agents lack specialization in tackling…

Artificial Intelligence · Computer Science 2024-05-28 Zihao Zhou , Bin Hu , Chenyang Zhao , Pu Zhang , Bin Liu

Knob tuning plays a crucial role in optimizing databases by adjusting knobs to enhance database performance. However, traditional tuning methods often follow a Try-Collect-Adjust approach, proving inefficient and database-specific.…

Databases · Computer Science 2024-08-06 Yiyan Li , Haoyang Li , Zhao Pu , Jing Zhang , Xinyi Zhang , Tao Ji , Luming Sun , Cuiping Li , Hong Chen

Instruction fine-tuning is crucial for today's large language models (LLMs) to learn to follow instructions and align with human preferences. Conventionally, supervised data, including the instruction and the correct response, is required…

Computation and Language · Computer Science 2024-09-04 Juncheng Xie , Shensian Syu , Hung-yi Lee

The integration of experiment technologies with large language models (LLMs) is transforming scientific research, offering AI capabilities beyond specialized problem-solving to becoming research assistants for human scientists. In power…

Systems and Control · Electrical Eng. & Systems 2024-11-21 Mengshuo Jia , Zeyu Cui , Gabriela Hug

Large Language Models (LLMs) are increasingly deployed within agentic systems - collections of interacting, LLM-powered agents that execute complex, adaptive workflows using memory, tools, and dynamic planning. While enabling powerful new…

Artificial Intelligence · Computer Science 2025-11-21 Dany Moshkovich , Sergey Zeltyn

The era of intelligent agents is upon us, driven by revolutionary advancements in large language models. Large Language Model (LLM) agents, with goal-driven behaviors and dynamic adaptation capabilities, potentially represent a critical…

We develop a simple and straightforward methodology to create AI computer agents that can carry out diverse computer tasks and self-improve by developing tools and augmentations to enable themselves to solve increasingly complex tasks. As…

Artificial Intelligence · Computer Science 2024-04-19 Alex Sheng

Large language models (LLMs) are increasingly used to automate or augment penetration testing, but their effectiveness and reliability across attack phases remain unclear. We present a comprehensive evaluation of multiple LLM-based agents,…

Artificial Intelligence · Computer Science 2025-11-14 Lanxiao Huang , Daksh Dave , Tyler Cody , Peter Beling , Ming Jin