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Current benchmarks for evaluating the chemical reasoning capabilities of Large Language Models (LLMs) are limited by oversimplified tasks, lack of process-level evaluation, and misalignment with expert-level chemistry skills. To address…

Multimodal scientific reasoning remains a significant challenge for large language models (LLMs), particularly in chemistry, where problem-solving relies on symbolic diagrams, molecular structures, and structured visual data. Here, we…

Computation and Language · Computer Science 2025-12-18 Yiming Cui , Xin Yao , Yuxuan Qin , Xin Li , Shijin Wang , Guoping Hu

Although large language models (LLMs) have significant potential to advance chemical discovery, current LLMs lack core chemical knowledge, produce unreliable reasoning trajectories, and exhibit suboptimal performance across diverse chemical…

Computational Engineering, Finance, and Science · Computer Science 2025-10-23 Weida Wang , Benteng Chen , Di Zhang , Wanhao Liu , Shuchen Pu , Ben Gao , Jin Zeng , Xiaoyong Wei , Tianshu Yu , Shuzhou Sun , Tianfan Fu , Wanli Ouyang , Lei Bai , Jiatong Li , Zifu Wang , Yuqiang Li , Shufei Zhang

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

We present a novel benchmark designed to rigorously evaluate the capabilities of large language models (LLMs) in mathematical reasoning and algorithmic code synthesis tasks. The benchmark comprises integer sequence generation tasks sourced…

Machine Learning · Computer Science 2025-11-11 Daniel O'Malley , Manish Bhattarai , Nishath Rajiv Ranasinghe , Erick Draayer , Javier Santos

This paper investigates the mathematical reasoning capabilities of large language models (LLMs) using 50 newly constructed high-school-level word problems. Unlike prior studies that focus solely on answer correctness, we rigorously analyze…

Artificial Intelligence · Computer Science 2025-02-24 Johan Boye , Birger Moell

With the rapid advancement of Artificial Intelligence (AI), Large Language Models (LLMs) have significantly impacted a wide array of domains, including healthcare, engineering, science, education, and mathematical reasoning. Among these,…

Machine Learning · Computer Science 2025-05-20 Afrar Jahin , Arif Hassan Zidan , Wei Zhang , Yu Bao , Tianming Liu

Clinical document classification is essential for converting unstructured medical texts into standardised ICD-10 diagnoses, yet it faces challenges due to complex medical language, privacy constraints, and limited annotated datasets. Large…

Computation and Language · Computer Science 2026-02-03 Akram Mustafa , Usman Naseem , Mostafa Rahimi Azghadi

We introduce ChemPro, a progressive benchmark with 4100 natural language question-answer pairs in Chemistry, across 4 coherent sections of difficulty designed to assess the proficiency of Large Language Models (LLMs) in a broad spectrum of…

Computation and Language · Computer Science 2026-04-22 Aaditya Baranwal , Shruti Vyas

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

Reasoning-enabled large language models (LLMs) excel in logical tasks, yet their utility for evaluating natural language generation remains unexplored. This study systematically compares reasoning LLMs with non-reasoning counterparts across…

Computation and Language · Computer Science 2025-06-02 Daniil Larionov , Sotaro Takeshita , Ran Zhang , Yanran Chen , Christoph Leiter , Zhipin Wang , Christian Greisinger , Steffen Eger

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

Recent advancements in reasoning-enhanced large language models (LLMs), such as DeepSeek-R1 and OpenAI-o3, have demonstrated significant progress. However, their application in professional medical contexts remains underexplored,…

Computation and Language · Computer Science 2025-03-11 Pengcheng Qiu , Chaoyi Wu , Shuyu Liu , Weike Zhao , Zhuoxia Chen , Hongfei Gu , Chuanjin Peng , Ya Zhang , Yanfeng Wang , Weidi Xie

Large Language Models (LLMs) are widely used across various scenarios due to their exceptional reasoning capabilities and natural language understanding. While LLMs demonstrate strong performance in tasks involving mathematics and coding,…

Artificial Intelligence · Computer Science 2025-06-03 Xinyi Liu , Lipeng Ma , Yixuan Li , Weidong Yang , Qingyuan Zhou , Jiayi Song , Shuhao Li , Ben Fei

Large Language Models (LLMs) with strong abilities in natural language processing tasks have emerged and have been applied in various kinds of areas such as science, finance and software engineering. However, the capability of LLMs to…

Computation and Language · Computer Science 2023-12-29 Taicheng Guo , Kehan Guo , Bozhao Nan , Zhenwen Liang , Zhichun Guo , Nitesh V. Chawla , Olaf Wiest , Xiangliang Zhang

Reasoning models are large language models that emit a long chain-of-thought before answering, providing both higher accuracy and explicit reasoning for their response. A major question has been whether language model reasoning generalizes…

Purpose: To evaluate the accuracy and reasoning ability of DeepSeek-R1 and three other recently released large language models (LLMs) in bilingual complex ophthalmology cases. Methods: A total of 130 multiple-choice questions (MCQs) related…

Computation and Language · Computer Science 2025-02-26 Pusheng Xu , Yue Wu , Kai Jin , Xiaolan Chen , Mingguang He , Danli Shi

Large Language Models (LLMs) have recently achieved impressive performance in math and reasoning benchmarks. However, they often struggle with logic problems and puzzles that are relatively easy for humans. To further investigate this, we…

Artificial Intelligence · Computer Science 2025-09-16 Nasim Borazjanizadeh , Roei Herzig , Trevor Darrell , Rogerio Feris , Leonid Karlinsky

Large language models (LLMs) are increasingly embedded in AI-based tutoring systems. Can they faithfully model novice reasoning and metacognitive judgments? Existing evaluations emphasize problem-solving accuracy, overlooking the fragmented…

Computation and Language · Computer Science 2026-05-12 Conrad Borchers , Jill-Jênn Vie , Roger Azevedo
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