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In this work we explore the performance and behavior of reasoning large language models to autonomously optimize atomic layer deposition (ALD) processes. In the ALD process optimization task, an agent built on top of a reasoning LLM has to…

Materials Science · Physics 2026-01-16 Angel Yanguas-Gil

Recent advances in Large Language Models (LLMs) have significantly improved table understanding tasks such as Table Question Answering (TableQA), yet challenges remain in ensuring reliability, scalability, and efficiency, especially in…

Computation and Language · Computer Science 2026-04-22 Sieun Hyeon , Jusang Oh , Sunghwan Steve Cho , Jaeyoung Do

The rapid evolution of artificial intelligence in drug discovery encounters challenges with generalization and extensive training, yet Large Language Models (LLMs) offer promise in reshaping interactions with complex molecular data. Our…

Biomolecules · Quantitative Biology 2024-12-20 He Cao , Zijing Liu , Xingyu Lu , Yuan Yao , Yu Li

Foundation models are becoming valuable tools in medicine. Yet despite their promise, the best way to leverage Large Language Models (LLMs) in complex medical tasks remains an open question. We introduce a novel multi-agent framework, named…

Computation and Language · Computer Science 2024-10-31 Yubin Kim , Chanwoo Park , Hyewon Jeong , Yik Siu Chan , Xuhai Xu , Daniel McDuff , Hyeonhoon Lee , Marzyeh Ghassemi , Cynthia Breazeal , Hae Won Park

We investigate the capabilities and scalability of Large Language Models (LLMs) in optimization modeling, a domain requiring structured reasoning and precise formulation. To this end, we introduce OPT-ENGINE, an extensible benchmark…

Computation and Language · Computer Science 2026-05-15 Yitian Chen , Cheng Cheng , Yinan Sun , Zi Ling , Dongdong Ge

Agentic reinforcement learning has advanced large language models (LLMs) to reason through long chain-of-thought trajectories while interleaving external tool use. Existing approaches assume a fixed inventory of tools, limiting LLM agents'…

Computation and Language · Computer Science 2025-12-16 Jiaru Zou , Ling Yang , Yunzhe Qi , Sirui Chen , Mengting Ai , Ke Shen , Jingrui He , Mengdi Wang

Large Language Model (LLM)-based agents have recently shown impressive capabilities in complex reasoning and tool use via multi-step interactions with their environments. While these agents have the potential to tackle complicated tasks,…

Artificial Intelligence · Computer Science 2025-11-04 Jiaye Lin , Yifu Guo , Yuzhen Han , Sen Hu , Ziyi Ni , Licheng Wang , Mingguang Chen , Hongzhang Liu , Ronghao Chen , Yangfan He , Daxin Jiang , Binxing Jiao , Chen Hu , Huacan Wang

In an era where single large language models have dominated the landscape of artificial intelligence for years, multi-agent systems arise as new protagonists in conversational task-solving. While previous studies have showcased their…

Computation and Language · Computer Science 2024-11-04 Jonas Becker

Large Language Models (LLM) are increasingly being explored for problem-solving tasks. However, their strategic planning capability is often viewed with skepticism. Recent studies have incorporated the Monte Carlo Tree Search (MCTS)…

Artificial Intelligence · Computer Science 2025-02-05 Bingzheng Gan , Yufan Zhao , Tianyi Zhang , Jing Huang , Yusu Li , Shu Xian Teo , Changwang Zhang , Wei Shi

Recent advances in large language models (LLMs) have enabled a new class of AI agents that automate multiple stages of the data science workflow by integrating planning, tool use, and multimodal reasoning across text, code, tables, and…

As customer demand for multi-variety and small-batch production increases, dynamic disturbances place greater demands on manufacturing systems. To address such challenges, researchers proposed the multi-agent manufacturing system. However,…

Artificial Intelligence · Computer Science 2025-09-23 Zhen Zhao , Dunbing Tang , Changchun Liu , Liping Wang , Zequn Zhang , Haihua Zhu , Kai Chen , Qingwei Nie , Yuchen Ji

Developing therapeutics is a lengthy and expensive process that requires the satisfaction of many different criteria, and AI models capable of expediting the process would be invaluable. However, the majority of current AI approaches…

The use of large language models (LLMs) for Mental Health Question Answering (MHQA) offers a promising way to alleviate shortages in mental health resources. However, prior work has mainly relied on Cognitive Behavioral Therapy (CBT) and…

Computation and Language · Computer Science 2026-03-10 Lanqing Du , Yunong Li , YuJie Long , Shihong Chen

Reasoning-oriented large language models (RLMs) achieve strong gains on tasks such as mathematics and coding by generating explicit intermediate reasoning. However, their impact on machine translation (MT) remains underexplored. We…

Computation and Language · Computer Science 2026-02-17 Sara Rajaee , Sebastian Vincent , Alexandre Berard , Marzieh Fadaee , Kelly Marchisio , Tom Kocmi

Current Large Language Model (LLM) agents demonstrate strong reasoning and tool use capabilities, but often lack self-awareness, failing to balance these approaches effectively. This imbalance leads to Tool Overuse, where models…

Artificial Intelligence · Computer Science 2025-05-27 Cheng Qian , Emre Can Acikgoz , Hongru Wang , Xiusi Chen , Avirup Sil , Dilek Hakkani-Tür , Gokhan Tur , Heng Ji

Molecular property models increasingly support high-stakes drug-discovery decisions, but their outputs are often difficult to audit: classical predictors return scores without rationale, while language models can produce fluent explanations…

In the field of chemical engineering, traditional data-processing and prediction methods face significant challenges. Machine-learning and large-language models (LLMs) also have their respective limitations. This paper explores the…

Machine Learning · Computer Science 2025-02-19 Tianhang Zhou , Yingchun Niu , Xingying Lan , Chunming Xu

Mathematical reasoning is an important research direction in the field of artificial intelligence. This article proposes a novel multi tool application framework for mathematical reasoning, aiming to achieve more comprehensive and accurate…

Artificial Intelligence · Computer Science 2024-08-23 Zhihua Duan , Jialin Wang

The injection molding industry faces critical challenges in preserving and transferring field knowledge, particularly as experienced workers retire and multilingual barriers hinder effective communication. This study introduces IM-Chat, a…

Artificial Intelligence · Computer Science 2025-10-23 Junhyeong Lee , Joon-Young Kim , Heekyu Kim , Inhyo Lee , Seunghwa Ryu

Although LLM-based agents are proven to master tool orchestration in scientific fields, particularly chemistry, their single-task performance remains limited by underlying tool constraints. To this end, we propose tool amplification, a…

Machine Learning · Computer Science 2026-04-20 Zhucong Li , Powei Chang , Jin Xiao , Zhijian Zhou , Qianyu He , Jiaqing Liang , Fenglei Cao , Xu Yinghui , Yuan Qi