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Large language models are a form of artificial intelligence systems whose primary knowledge consists of the statistical patterns, semantic relationships, and syntactical structures of language1. Despite their limited forms of "knowledge",…

Artificial Intelligence · Computer Science 2023-10-13 Yizhen Zheng , Huan Yee Koh , Jiaxin Ju , Anh T. N. Nguyen , Lauren T. May , Geoffrey I. Webb , Shirui Pan

Large language models (LLMs) have been shown to be capable of impressive few-shot generalisation to new tasks. However, they still tend to perform poorly on multi-step logical reasoning problems. Here we carry out a comprehensive evaluation…

Artificial Intelligence · Computer Science 2022-05-20 Antonia Creswell , Murray Shanahan , Irina Higgins

Large language models (LLMs) excel at natural language tasks but remain brittle in domains requiring precise logical and symbolic reasoning. Chaotic dynamical systems provide an especially demanding test because chaos is deterministic yet…

Artificial Intelligence · Computer Science 2026-02-13 Noel Thomas

Although large language models (LLMs) often produce impressive outputs, it remains unclear how they perform in real-world scenarios requiring strong reasoning skills and expert domain knowledge. We set out to investigate whether close- and…

Computation and Language · Computer Science 2023-12-27 Valentin Liévin , Christoffer Egeberg Hother , Andreas Geert Motzfeldt , Ole Winther

Chemistry plays a crucial role in many domains, such as drug discovery and material science. While large language models (LLMs) such as GPT-4 exhibit remarkable capabilities on natural language processing tasks, existing research indicates…

Artificial Intelligence · Computer Science 2024-08-13 Botao Yu , Frazier N. Baker , Ziqi Chen , Xia Ning , Huan Sun

Evaluating reasoning ability in Large Language Models (LLMs) is important for advancing artificial intelligence, as it transcends mere linguistic task performance. It involves understanding whether these models truly understand information,…

Artificial Intelligence · Computer Science 2025-10-29 Benjamin Grando Moreira

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

Chemical reasoning inherently integrates visual, textual, and symbolic modalities, yet existing benchmarks rarely capture this complexity, often relying on simple image-text pairs with limited chemical semantics. As a result, the actual…

Artificial Intelligence · Computer Science 2025-11-25 Zhiyuan Huang , Baichuan Yang , Zikun He , Yanhong Wu , Fang Hongyu , Zhenhe Liu , Lin Dongsheng , Bing Su

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…

While large language models (LLMs), such as GPT-3, appear to be robust and general, their reasoning ability is not at a level to compete with the best models trained for specific natural language reasoning problems. In this study, we…

Computation and Language · Computer Science 2023-07-18 Zhun Yang , Adam Ishay , Joohyung Lee

Recent Large Reasoning Models (LRMs), such as DeepSeek-R1 and OpenAI o1, have demonstrated strong performance gains by scaling up the length of Chain-of-Thought (CoT) reasoning during inference. However, a growing concern lies in their…

Large Language Models (LLMs) have achieved remarkable performance in objective tasks such as open-domain question answering and mathematical reasoning, which can often be solved through recalling learned factual knowledge or…

Computation and Language · Computer Science 2024-02-28 Xiaolong Wang , Yile Wang , Yuanchi Zhang , Fuwen Luo , Peng Li , Maosong Sun , Yang Liu

Large Language Models (LLMs) have succeeded remarkably in various natural language processing (NLP) tasks, yet their reasoning capabilities remain a fundamental challenge. While LLMs exhibit impressive fluency and factual recall, their…

Computation and Language · Computer Science 2025-05-29 Avinash Patil , Aryan Jadon

Recent breakthroughs in generative reasoning have fundamentally reshaped how large language models (LLMs) address complex tasks, enabling them to dynamically retrieve, refine, and organize information into coherent multi-step reasoning…

Machine Learning · Computer Science 2026-01-06 Mohamed Amine Ferrag , Norbert Tihanyi , Merouane Debbah

Recent progress in Large Reasoning Models (LRMs) has significantly enhanced the reasoning abilities of Large Language Models (LLMs), empowering them to tackle increasingly complex tasks through reflection capabilities, such as making…

Computation and Language · Computer Science 2025-06-26 Jianghao Chen , Zhenlin Wei , Zhenjiang Ren , Ziyong Li , Jiajun Zhang

Large Language Models (LLMs) with their strong task-handling capabilities have shown remarkable advancements across a spectrum of fields, moving beyond natural language understanding. However, their proficiency within the chemistry domain…

Computer Vision and Pattern Recognition · Computer Science 2026-02-02 Khiem Le , Zhichun Guo , Kaiwen Dong , Xiaobao Huang , Bozhao Nan , Roshni Iyer , Xiangliang Zhang , Olaf Wiest , Wei Wang , Ting Hua , Nitesh V. Chawla

There is an increasing body of work using Large Language Models (LLMs) as agents for orchestrating workflows and making decisions in domains that require planning and multi-step reasoning. As a result, it is imperative to evaluate LLMs on…

Artificial Intelligence · Computer Science 2026-03-03 Harsha Kokel , Michael Katz , Kavitha Srinivas , Shirin Sohrabi

Large Language Models (LLMs) have achieved high accuracy on medical question-answer (QA) benchmarks, yet their capacity for flexible clinical reasoning has been debated. Here, we asked whether advances in reasoning LLMs improve their…

Computation and Language · Computer Science 2026-01-21 Kie Shidara , Preethi Prem , Jonathan Kim , Anna Podlasek , Feng Liu , Ahmed Alaa , Danilo Bernardo

This study systematically evaluated the mathematical reasoning capabilities of Large Language Models (LLMs) using the 2026 Korean College Scholastic Ability Test (CSAT) Mathematics section, ensuring a completely contamination-free…

Computation and Language · Computer Science 2025-12-02 Goun Pyeon , Inbum Heo , Jeesu Jung , Taewook Hwang , Hyuk Namgoong , Hyein Seo , Yerim Han , Eunbin Kim , Hyeonseok Kang , Sangkeun Jung

Large language models (LLMs) have shown promising potential in scientific research, enabling tasks ranging from knowledge retrieval to property prediction. Existing science benchmarks mainly focus on perceptual or knowledge-based tasks,…