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Large language models (LLMs) have made impressive progress in chemistry applications. However, the community lacks an LLM specifically designed for chemistry. The main challenges are two-fold: firstly, most chemical data and scientific…

Organic reaction mechanisms are the stepwise elementary reactions by which reactants form intermediates and products, and are fundamental to understanding chemical reactivity and designing new molecules and reactions. Although large…

Artificial Intelligence · Computer Science 2026-05-05 Ruiling Xu , Yifan Zhang , Qingyun Wang , Carl Edwards , Heng Ji

The capacity of Large Language Models (LLMs) to generate valid scientific hypotheses for materials synthesis remains largely unquantified, hindered by the absence of benchmarks probing physicochemical logics reasoning. To address this, we…

Materials Science · Physics 2025-10-01 Yingming Pu , Tao Lin , Hongyu Chen

Large Language Models (LLMs) have shown growing potential in molecular sciences, but they often produce chemically inaccurate descriptions and struggle to recognize or justify potential errors. This raises important concerns about their…

Chemical Physics · Physics 2025-10-29 Yuyang Wu , Jinhui Ye , Shuhao Zhang , Lu Dai , Yonatan Bisk , Olexandr Isayev

Multimodal Large Language Models (MLLMs) excel at recognizing individual visual elements and reasoning over simple linear diagrams. However, when faced with complex topological structures involving branching paths, converging flows, and…

Artificial Intelligence · Computer Science 2026-04-24 Qiang Xu , Shengyuan Bai , Yu Wang , He Cao , Leqing Chen , Yuanyuan Liu , Bin Feng , Zijing Liu , Yu Li

Evaluating large language models (LLMs) on natural-language logical reasoning is essential because rule-governed tasks require conclusions to follow strictly from stated premises. Many existing logical-reasoning benchmarks are generated by…

Large Language Models are increasingly applied in the petroleum industry, highlighting the need for a domain-specific evaluation framework. This study develops a benchmark for LLMs in petroleum engineering, including a three-stage process…

Artificial Intelligence · Computer Science 2026-05-28 Xiang Wang , Tingting Zhang , Sen Wang , Ying Wu , Heng Meng , Peng Zhou , Peng Li

Logical reasoning is a core capability for large language models (LLMs), yet existing benchmarks that rely solely on final-answer accuracy fail to capture the quality of the reasoning process. To address this, we introduce FineLogic, a…

Computation and Language · Computer Science 2025-10-10 Yujun Zhou , Jiayi Ye , Zipeng Ling , Yufei Han , Yue Huang , Haomin Zhuang , Zhenwen Liang , Kehan Guo , Taicheng Guo , Xiangqi Wang , Xiangliang Zhang

As LLMs advance their reasoning capabilities about the physical world, the absence of rigorous benchmarks for evaluating their ability to generate scientifically valid physical models has become a critical gap. Computational mechanics,…

Machine Learning · Computer Science 2025-12-25 Saeed Mohammadzadeh , Erfan Hamdi , Joel Shor , Emma Lejeune

Multi-modal Large Language Models (MLLMs) are increasingly prominent in the field of artificial intelligence. These models not only excel in traditional vision-language tasks but also demonstrate impressive performance in contemporary…

Computer Vision and Pattern Recognition · Computer Science 2023-12-06 Xiaotian Han , Quanzeng You , Yongfei Liu , Wentao Chen , Huangjie Zheng , Khalil Mrini , Xudong Lin , Yiqi Wang , Bohan Zhai , Jianbo Yuan , Heng Wang , Hongxia Yang

Public leaderboards increasingly suggest that large language models (LLMs) surpass human experts on benchmarks spanning academic knowledge, law, and programming. Yet most benchmarks are fully public, their questions widely mirrored across…

Artificial Intelligence · Computer Science 2026-03-18 Eshwar Reddy M , Sourav Karmakar

Recent advances in Multi-Modal Large Language Models (MLLMs) have enabled unified processing of language, vision, and structured inputs, opening the door to complex tasks such as logical deduction, spatial reasoning, and scientific…

Artificial Intelligence · Computer Science 2025-07-03 Guiyao Tie , Xueyang Zhou , Tianhe Gu , Ruihang Zhang , Chaoran Hu , Sizhe Zhang , Mengqu Sun , Yan Zhang , Pan Zhou , Lichao Sun

Multimodal reasoning, which integrates language and visual cues into problem solving and decision making, is a fundamental aspect of human intelligence and a crucial step toward artificial general intelligence. However, the evaluation of…

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

In this study, we introduced a new benchmark consisting of a curated dataset and a defined evaluation process to assess the compositional reasoning capabilities of large language models within the chemistry domain. We designed and validated…

Computation and Language · Computer Science 2025-08-07 Mohammad Khodadad , Ali Shiraee Kasmaee , Mahdi Astaraki , Nicholas Sherck , Hamidreza Mahyar , Soheila Samiee

The rapid advancement of large language models (LLMs) has accelerated their integration into clinical decision support, particularly in prescription review. To enable systematic and fine-grained evaluation, we developed RxBench, a…

Computation and Language · Computer Science 2025-12-03 Yan Yang , Mouxiao Bian , Peiling Li , Bingjian Wen , Ruiyao Chen , Kangkun Mao , Xiaojun Ye , Tianbin Li , Pengcheng Chen , Bing Han , Jie Xu , Kaifeng Qiu , Junyan Wu

Complex reasoning ability is one of the most important features of current LLMs, which has also been leveraged to play an integral role in complex decision-making tasks. Therefore, the investigation into the reasoning capabilities of Large…

Artificial Intelligence · Computer Science 2024-02-13 Lizhou Fan , Wenyue Hua , Lingyao Li , Haoyang Ling , Yongfeng Zhang

Advanced Large Multimodal Models (LMMs) have demonstrated impressive performance in K-12 reasoning tasks, exhibiting great promise as intelligent tutors. Realizing this potential requires models to navigate real-world examinations…

Artificial Intelligence · Computer Science 2026-05-27 Xiaohan Wang , Mingze Yin , Yilin Zhao , Gang Liu , Dian Li

Large Language Models (LLMs) have achieved remarkable success and have been applied across various scientific fields, including chemistry. However, many chemical tasks require the processing of visual information, which cannot be…

Thinking Large Language Models (LLMs) generate explicit intermediate reasoning traces before final answers, potentially improving transparency, interpretability, and solution accuracy for code generation. However, the quality of these…

Artificial Intelligence · Computer Science 2025-11-11 Haoran Xue , Gias Uddin , Song Wang