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Force field-based molecular dynamics (MD) simulations are indispensable for probing the structure, dynamics, and functions of biomolecular systems, including proteins and protein-ligand complexes. Despite their broad utility in drug…

Artificial Intelligence · Computer Science 2025-12-12 Salomé Guilbert , Cassandra Masschelein , Jeremy Goumaz , Bohdan Naida , Philippe Schwaller

Large language models (LLMs) have enabled remarkable advances in automated task-solving with multi-agent systems. However, most existing LLM-based multi-agent approaches rely on predefined agents to handle simple tasks, limiting the…

Artificial Intelligence · Computer Science 2024-05-01 Guangyao Chen , Siwei Dong , Yu Shu , Ge Zhang , Jaward Sesay , Börje F. Karlsson , Jie Fu , Yemin Shi

Researchers and practitioners have recently reframed powerful Large Language Models (LLMs) as agents, enabling them to automate complex tasks largely via the use of specialized functions. To facilitate the development of LLM agents, we…

Artificial Intelligence · Computer Science 2024-08-01 Shaokun Zhang , Jieyu Zhang , Jiale Liu , Linxin Song , Chi Wang , Ranjay Krishna , Qingyun Wu

Agent-based models (ABMs) are ubiquitous in research and industry. Currently, simulating ABMs involves at least some imperative (step-by-step) computer instructions. An alternative approach is declarative programming, in which a set of…

Multiagent Systems · Computer Science 2015-04-01 David Bruce Borenstein

The core challenge in automotive exterior design is balancing subjective aesthetics with objective aerodynamic performance while dramatically accelerating the development cycle. To address this, we propose a novel, LLM-driven multi-agent…

Computational Engineering, Finance, and Science · Computer Science 2025-08-06 Xinyu Jin , Shengmao Yan , Qingtao Wang , Shisong Deng , Yanzhen Jiang , Shuangyao Zhao

Large Language Model (LLM) based agents have demonstrated proficiency in multi-step interactions with graphical user interfaces (GUIs). While most research focuses on improving single-task performance, practical scenarios often involve…

Artificial Intelligence · Computer Science 2026-05-21 Minghao Chen , Xinyi Hu , Zhou Yu , Yufei Yin

Achieving expert-level performance in simulation-based training relies on the creation of complex, adaptable scenarios, a traditionally laborious and resource intensive process. Although prior research explored scenario generation for…

Artificial Intelligence · Computer Science 2025-11-12 Soham Hans , Volkan Ustun , Benjamin Nye , James Sterrett , Matthew Green

Extending the capabilities of Large Language Models (LLMs) with functions or tools for environment interaction has led to the emergence of the agent paradigm. In industry, training an LLM is not always feasible because of the scarcity of…

Computation and Language · Computer Science 2025-01-14 Saptarshi Sengupta , Harsh Vashistha , Kristal Curtis , Akshay Mallipeddi , Abhinav Mathur , Joseph Ross , Liang Gou

Large Language Model (LLM)-empowered multi-agent systems extend the cognitive boundaries of individual agents through disciplined collaboration and interaction, while constructing these systems often requires labor-intensive manual designs.…

Machine Learning · Computer Science 2025-06-10 Guibin Zhang , Luyang Niu , Junfeng Fang , Kun Wang , Lei Bai , Xiang Wang

With the rapid advancement of Large Language Models (LLMs), significant progress has been made in multi-agent applications. However, the complexities in coordinating agents' cooperation and LLMs' erratic performance pose notable challenges…

Recent advances in large language models (LLMs) and multi-agent systems have demonstrated remarkable capabilities in complex problem-solving tasks such as deep research, vibe coding, and mathematical reasoning. However, most existing…

We introduce a multicrossmodal LLM-agent framework motivated by the growing volume and diversity of materials-science data ranging from high-resolution microscopy and dynamic simulation videos to tabular experiment logs and sprawling…

Materials Science · Physics 2025-05-22 Adib Bazgir , Rama chandra Praneeth Madugula , Yuwen Zhang

Agent-based social simulation provides a valuable methodology for predicting social information diffusion, yet existing approaches face two primary limitations. Traditional agent models often rely on rigid behavioral rules and lack semantic…

Computers and Society · Computer Science 2025-10-21 Xinyi Li , Zhiqiang Guo , Qinglang Guo , Hao Jin , Weizhi Ma , Min Zhang

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

From ancient water wheels to robotic process automation (RPA), automation technology has evolved throughout history to liberate human beings from arduous tasks. Yet, RPA struggles with tasks needing human-like intelligence, especially in…

Recent advancements in generative AI have significantly increased interest in personalized agents. With increased personalization, there is also a greater need for being able to trust decision-making and action taking capabilities of these…

Information Retrieval · Computer Science 2025-04-10 Chirag Shah , Hideo Joho , Kirandeep Kaur , Preetam Prabhu Srikar Dammu

Traditional Reinforcement Learning (RL) suffers from replicating human-like behaviors, generalizing effectively in multi-agent scenarios, and overcoming inherent interpretability issues.These tasks are compounded when deep environment…

Computer Vision and Pattern Recognition · Computer Science 2025-07-09 Miao Zhang , Zhenlong Fang , Tianyi Wang , Qian Zhang , Shuai Lu , Junfeng Jiao , Tianyu Shi

Effort estimation is a crucial activity in agile software development, where teams collaboratively review, discuss, and estimate the effort required to complete user stories in a product backlog. Current practices in agile effort estimation…

Software Engineering · Computer Science 2025-09-19 Thanh-Long Bui , Hoa Khanh Dam , Rashina Hoda

Recent advances on large language models (LLMs) enable researchers and developers to build autonomous language agents that can automatically solve various tasks and interact with environments, humans, and other agents using natural language…

Recent advancements in financial problem-solving have leveraged LLMs and agent-based systems, with a primary focus on trading and financial modeling. However, credit assessment remains an underexplored challenge, traditionally dependent on…

Computation and Language · Computer Science 2025-07-31 Gautam Jajoo , Pranjal A Chitale , Saksham Agarwal
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