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We introduce Agentic Reasoning, a framework that enhances large language model (LLM) reasoning by integrating external tool-using agents. Agentic Reasoning dynamically leverages web search, code execution, and structured memory to address…

Artificial Intelligence · Computer Science 2025-07-16 Junde Wu , Jiayuan Zhu , Yuyuan Liu , Min Xu , Yueming Jin

Large Language Models are now key assistants in human decision-making processes. However, a common note always seems to follow: "LLMs can make mistakes. Be careful with important info." This points to the reality that not all outputs from…

Computation and Language · Computer Science 2025-05-16 Longchao Da , Parth Mitesh Shah , Kuan-Ru Liou , Jiaxing Zhang , Hua Wei

Large Language Models can carry out human-like conversations in diverse settings, responding to user requests for tasks and knowledge. However, existing conversational agents implemented with LLMs often struggle with hallucination,…

Artificial Intelligence · Computer Science 2025-06-18 Harshit Joshi , Shicheng Liu , James Chen , Robert Weigle , Monica S. Lam

There is widespread optimism that frontier Large Language Models (LLMs) and LLM-augmented systems have the potential to rapidly accelerate scientific discovery across disciplines. Today, many benchmarks exist to measure LLM knowledge and…

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

The advancement in generative AI could be boosted with more accessible mathematics. Beyond human-AI chat, large language models (LLMs) are emerging in programming, algorithm discovery, and theorem proving, yet their genomics application is…

Other Quantitative Biology · Quantitative Biology 2023-07-07 Melanie Swan , Takashi Kido , Eric Roland , Renato P. dos Santos

Large language model agents are becoming increasingly capable at web-centric tasks such as information retrieval, complex reasoning. These emerging capabilities have given rise to surge research interests in developing LLM agent for…

Computation and Language · Computer Science 2026-04-02 Yu Li , Lehui Li , Lin Chen , Qingmin Liao , Fengli Xu , Yong Li

Large Language Models (LLMs) have advanced artificial intelligence by enabling human-like text generation and natural language understanding. However, their reliance on static training data limits their ability to respond to dynamic,…

Artificial Intelligence · Computer Science 2026-04-02 Aditi Singh , Abul Ehtesham , Saket Kumar , Tala Talaei Khoei , Athanasios V. Vasilakos

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…

Designing de novo proteins beyond those found in nature holds significant promise for advancements in both scientific and engineering applications. Current methodologies for protein design often rely on AI-based models, such as surrogate…

Soft Condensed Matter · Physics 2024-02-08 A. Ghafarollahi , M. J. Buehler

Large Reasoning Models (LRMs) like o3 and DeepSeek-R1 have achieved remarkable progress in reasoning tasks with long cot. However, they remain computationally inefficient and struggle with accuracy when solving problems requiring complex…

Artificial Intelligence · Computer Science 2026-03-03 Haipeng Luo , Huawen Feng , Qingfeng Sun , Can Xu , Kai Zheng , Yufei Wang , Tao Yang , Han Hu , Yansong Tang

With the development of artificial intelligence (AI), large language models (LLM) are widely used in many fields. However, the reasoning ability of LLM is still very limited when it comes to mathematical reasoning. Mathematics plays an…

Computation and Language · Computer Science 2024-08-06 Wenbei Xie , Donglin Liu , Haoran Yan , Wenjie Wu , Zongyang Liu

The global demand for sustainable protein sources has accelerated the need for intelligent tools that can rapidly process and synthesise domain-specific scientific knowledge. In this study, we present a proof-of-concept multi-agent…

Artificial Intelligence · Computer Science 2025-06-26 Alexander D. Kalian , Jaewook Lee , Stefan P. Johannesson , Lennart Otte , Christer Hogstrand , Miao Guo

The creation of high-quality datasets to improve Large Language Model (LLM) reasoning remains a significant challenge, as current methods often suffer from generating low-quality/incorrect answers and limited information richness from…

Computation and Language · Computer Science 2026-01-09 Xianyang Liu , Yilin Liu , Shuai Wang , Hao Cheng , Andrew Estornell , Yuzhi Zhao , Jun Shu , Jiaheng Wei

Conventional mechanical design follows an iterative process in which initial concepts are refined through cycles of expert assessment and resource-intensive Finite Element Method (FEM) analysis to meet performance goals. While machine…

Machine Learning · Computer Science 2025-05-02 Yayati Jadhav , Amir Barati Farimani

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

Agentic Retrieval Augmented Generation (RAG) and 'deep research' systems aim to enable autonomous search processes where Large Language Models (LLMs) iteratively refine outputs. However, applying these systems to domain-specific…

Computation and Language · Computer Science 2025-08-08 Samy Ateia , Udo Kruschwitz

Large Language Models (LLMs) are transforming scientific hypothesis generation and validation by enabling information synthesis, latent relationship discovery, and reasoning augmentation. This survey provides a structured overview of…

Retrieval-Augmented Generation (RAG) lifts the factuality of Large Language Models (LLMs) by injecting external knowledge, yet it falls short on problems that demand multi-step inference; conversely, purely reasoning-oriented approaches…

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
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