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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…

Advances in large language models (LLMs) have recently opened new and promising avenues for small-molecule drug discovery. Yet existing LLM-based approaches for molecular generation often suffer from high rates of invalid and low-quality…

Machine Learning · Computer Science 2026-05-15 Andrew Y. Zhou , Sharvaree Vadgama , Sumanth Varambally , Peter Eckmann , Michael K. Gilson , Rose Yu

Large Language Models (LLMs) have demonstrated promise in medical knowledge assessments, yet their practical utility in real-world clinical decision-making remains underexplored. In this study, we evaluated the performance of three…

Computation and Language · Computer Science 2025-12-30 Mengdi Chai , Ali R. Zomorrodi

We present a modular framework powered by large language models (LLMs) that automates and streamlines key tasks across the early-stage computational drug discovery pipeline. By combining LLM reasoning with domain-specific tools, the…

Multimodal Large Language Models (MLLMs) are evolving from passive observers into active agents, solving problems through Visual Expansion (invoking visual tools) and Knowledge Expansion (open-web search). However, existing evaluations fall…

Artificial Intelligence · Computer Science 2026-04-06 Qianshan Wei , Yishan Yang , Siyi Wang , Jinglin Chen , Binyu Wang , Jiaming Wang , Shuang Chen , Zechen Li , Yang Shi , Yuqi Tang , Weining Wang , Yi Yu , Chaoyou Fu , Qi Li , Yi-Fan Zhang

The increasing complexity of modern chemical processes, coupled with workforce shortages and intricate fault scenarios, demands novel automation paradigms that blend symbolic reasoning with adaptive control. In this work, we introduce a…

Artificial Intelligence · Computer Science 2025-07-11 Javal Vyas , Mehmet Mercangoz

Large language models (LLMs) are increasingly explored as general-purpose reasoners, particularly in agentic contexts. However, their outputs remain prone to mathematical and logical errors. This is especially challenging in open-ended…

Artificial Intelligence · Computer Science 2025-05-30 Agnieszka Mensfelt , Kostas Stathis , Vince Trencsenyi

Open-source pre-trained Large Language Models (LLMs) exhibit strong language understanding and generation capabilities, making them highly successful in a variety of tasks. However, when used as agents for dealing with complex problems in…

Computation and Language · Computer Science 2024-04-01 Qinhao Zhou , Zihan Zhang , Xiang Xiang , Ke Wang , Yuchuan Wu , Yongbin Li

Large Language Models (LLMs) are becoming widely used to support various workflows across different disciplines, yet their potential in discrete choice modelling remains relatively unexplored. This work examines the potential of LLMs as…

Econometrics · Economics 2026-03-18 Georges Sfeir , Gabriel Nova , Stephane Hess , Sander van Cranenburgh

Large language models (LLMs) have recently been used to empower autonomous agents in engineering, significantly improving automation and efficiency in labor-intensive workflows. However, their potential remains underexplored in structural…

Computation and Language · Computer Science 2025-10-08 Ziheng Geng , Jiachen Liu , Ran Cao , Lu Cheng , Haifeng Wang , Minghui Cheng

Small language models (SLMs; 1-12B params, sometimes up to 20B) are sufficient and often superior for agentic workloads where the objective is schema- and API-constrained accuracy rather than open-ended generation. We synthesize recent…

Artificial Intelligence · Computer Science 2025-10-07 Raghav Sharma , Manan Mehta

Evaluating large language models (LLM) in clinical scenarios is crucial to assessing their potential clinical utility. Existing benchmarks rely heavily on static question-answering, which does not accurately depict the complex, sequential…

Human-Computer Interaction · Computer Science 2025-05-27 Samuel Schmidgall , Rojin Ziaei , Carl Harris , Eduardo Reis , Jeffrey Jopling , Michael Moor

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

Large Language Models (LLMs) have significantly advanced natural language processing, demonstrating exceptional reasoning, tool usage, and memory capabilities. As their applications expand into multi-agent environments, there arises a need…

Computation and Language · Computer Science 2024-11-28 Lin Xu , Zhiyuan Hu , Daquan Zhou , Hongyu Ren , Zhen Dong , Kurt Keutzer , See Kiong Ng , Jiashi Feng

Background: Large Language Models (LLMs) are transforming artificial intelligence applications in healthcare due to their ability to understand, generate, and summarize complex medical text. They offer valuable support to clinicians,…

Computation and Language · Computer Science 2026-04-14 Subin Santhosh , Farwa Abbas , Hussain Ahmad , Claudia Szabo

Open large language models (LLMs) with great performance in various tasks have significantly advanced the development of LLMs. However, they are far inferior to commercial models such as ChatGPT and GPT-4 when acting as agents to tackle…

Computation and Language · Computer Science 2023-10-24 Aohan Zeng , Mingdao Liu , Rui Lu , Bowen Wang , Xiao Liu , Yuxiao Dong , Jie Tang

The integration of Large Language Models (LLMs) into software engineering has driven a transition from traditional rule-based systems to autonomous agentic systems capable of solving complex problems. However, systematic progress is…

Software Engineering · Computer Science 2025-10-24 Jiale Guo , Suizhi Huang , Mei Li , Dong Huang , Xingsheng Chen , Regina Zhang , Zhijiang Guo , Han Yu , Siu-Ming Yiu , Pietro Lio , Kwok-Yan Lam

While integrating tools like Code Interpreter and Search has significantly enhanced Large Language Model (LLM) reasoning in models like ChatGPT Agent and Gemini-Pro, practical guidance on optimal tool use is lacking. The core challenge is…

Computation and Language · Computer Science 2025-10-03 Yongchao Chen , Jiefeng Chen , Rui Meng , Ji Yin , Na Li , Chuchu Fan , Chi Wang , Tomas Pfister , Jinsung Yoon

Recent advances in large language models (LLMs) have shown promising results in medical diagnosis, with some studies indicating superior performance compared to human physicians in specific scenarios. However, the diagnostic capabilities of…

Artificial Intelligence · Computer Science 2025-03-24 Zhoujian Sun , Ziyi Liu , Cheng Luo , Jiebin Chu , Zhengxing Huang

Large Language Model (LLM)-based autonomous agents are expected to play a vital role in the evolution of 6G networks, by empowering real-time decision-making related to management and service provisioning to end-users. This shift…

Artificial Intelligence · Computer Science 2025-09-04 Ilias Chatzistefanidis , Navid Nikaein
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