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With the rapid advancements in Large Language Models (LLMs), an increasing number of studies have leveraged LLMs as the cognitive core of agents to address complex task decision-making challenges. Specially, recent research has demonstrated…

Multiagent Systems · Computer Science 2025-03-13 Di Zhao , Longhui Ma , Siwei Wang , Miao Wang , Zhao Lv

Large Language Models (LLMs) have the potential to accelerate small molecule drug design due to their ability to reason about information from diverse sources and formats. However, their practical utility remains unclear due to the lack of…

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

As Large Language Models (LLMs) have become integral to both research and daily operations, rigorous evaluation is crucial. This assessment is important not only for individual tasks but also for understanding their societal impact and…

Software Engineering · Computer Science 2024-04-02 Zeeshan Rasheed , Muhammad Waseem , Kari Systä , Pekka Abrahamsson

Human expertise in chemistry and biomedicine relies on contextual molecular understanding, a capability that large language models (LLMs) can extend through fine-grained alignment between molecular structures and text. Recent multimodal…

Computation and Language · Computer Science 2025-03-10 Sumin Ha , Jun Hyeong Kim , Yinhua Piao , Sun Kim

This paper introduces LLM-MARL, a unified framework that incorporates large language models (LLMs) into multi-agent reinforcement learning (MARL) to enhance coordination, communication, and generalization in simulated game environments. The…

Artificial Intelligence · Computer Science 2025-11-04 Zhengyang Li , Sawyer Campos , Nana Wang

With the recent development of natural language generation models - termed as large language models (LLMs) - a potential use case has opened up to improve the way that humans interact with robot assistants. These LLMs should be able to…

Multiagent Systems · Computer Science 2024-11-27 Mitchell Rosser , Marc. G Carmichael

Although there has been rapid progress in endowing robots with the ability to solve complex manipulation tasks, generating control policies for bimanual robots to solve tasks involving two hands is still challenging because of the…

Robotics · Computer Science 2024-10-11 Kun Chu , Xufeng Zhao , Cornelius Weber , Mengdi Li , Wenhao Lu , Stefan Wermter

Molecular discovery, when formulated as an optimization problem, presents significant computational challenges because optimization objectives can be non-differentiable. Evolutionary Algorithms (EAs), often used to optimize black-box…

With the rapid development of artificial intelligence, intelligent decision-making techniques have gradually surpassed human levels in various human-machine competitions, especially in complex multi-agent cooperative task scenarios.…

Multiagent Systems · Computer Science 2025-03-18 Weiqiang Jin , Hongyang Du , Biao Zhao , Xingwu Tian , Bohang Shi , Guang Yang

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

Molecular optimization (MO) is a crucial stage in drug discovery in which task-oriented generated molecules are optimized to meet practical industrial requirements. Existing mainstream MO approaches primarily utilize external property…

Machine Learning · Computer Science 2025-12-17 Yida Xiong , Kun Li , Jiameng Chen , Hongzhi Zhang , Di Lin , Yan Che , Wenbin Hu

Large Language Models (LLMs) have emerged as powerful tools for accelerating scientific discovery, yet their static knowledge and hallucination issues hinder autonomous research applications. Recent advances integrate LLMs into agentic…

Artificial Intelligence · Computer Science 2025-12-23 Zeyu Xia , Jinzhe Ma , Congjie Zheng , Shufei Zhang , Yuqiang Li , Hang Su , P. Hu , Changshui Zhang , Xingao Gong , Wanli Ouyang , Lei Bai , Dongzhan Zhou , Mao Su

Molecular representation learning plays a crucial role in advancing applications such as drug discovery and material design. Existing work leverages 2D and 3D modalities of molecular information for pre-training, aiming to capture…

Machine Learning · Computer Science 2025-10-09 Tengwei Song , Min Wu , Yuan Fang

Automated Machine Learning (AutoML) has revolutionized the development of data-driven solutions; however, traditional frameworks often function as "black boxes", lacking the flexibility and transparency required for complex, real-world…

Machine Learning · Computer Science 2026-02-17 Dat Le , Duc-Cuong Le , Anh-Son Nguyen , Tuan-Dung Bui , Thu-Trang Nguyen , Son Nguyen , Hieu Dinh Vo

Multimodal clinical reasoning in the field of gastrointestinal (GI) oncology necessitates the integrated interpretation of endoscopic imagery, radiological data, and biochemical markers. Despite the evident potential exhibited by Multimodal…

A flurry of recent work has demonstrated that pre-trained large language models (LLMs) can be effective task planners for a variety of single-robot tasks. The planning performance of LLMs is significantly improved via prompting techniques,…

Robotics · Computer Science 2024-03-25 Yongchao Chen , Jacob Arkin , Yang Zhang , Nicholas Roy , Chuchu Fan

Molecular optimization is a fundamental goal in the chemical sciences and is of central interest to drug and material design. In recent years, significant progress has been made in solving challenging problems across various aspects of…

Computational Engineering, Finance, and Science · Computer Science 2022-10-11 Wenhao Gao , Tianfan Fu , Jimeng Sun , Connor W. Coley

With the rapid development of artificial intelligence, large language models (LLMs) have shown promising capabilities in mimicking human-level language comprehension and reasoning. This has sparked significant interest in applying LLMs to…

Computation and Language · Computer Science 2023-11-06 Mingze Yuan , Peng Bao , Jiajia Yuan , Yunhao Shen , Zifan Chen , Yi Xie , Jie Zhao , Yang Chen , Li Zhang , Lin Shen , Bin Dong

Recent advancements in Large Language Models (LLMs) have facilitated the development of Multimodal LLMs (MLLMs). Despite their impressive capabilities, MLLMs often suffer from over-reliance on unimodal biases (e.g., language bias and vision…

Computation and Language · Computer Science 2024-11-14 Meiqi Chen , Yixin Cao , Yan Zhang , Chaochao Lu
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