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Quantitative chemistry is central to modern chemical research, yet the ability of large language models (LLMs) to perform its rigorous, step-by-step calculations remains underexplored. To fill this blank, we propose QCBench, a Quantitative…

Artificial Intelligence · Computer Science 2025-11-05 Jiaqing Xie , Weida Wang , Ben Gao , Zhuo Yang , Haiyuan Wan , Shufei Zhang , Tianfan Fu , Yuqiang Li

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

Large Language Models (LLMs) excel in diverse areas, yet struggle with complex scientific reasoning, especially in the field of chemistry. Different from the simple chemistry tasks (e.g., molecule classification) addressed in previous…

Computation and Language · Computer Science 2024-02-12 Siru Ouyang , Zhuosheng Zhang , Bing Yan , Xuan Liu , Yejin Choi , Jiawei Han , Lianhui Qin

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

Large Language Models are versatile, general-purpose tools with a wide range of applications. Recently, the advent of "reasoning models" has led to substantial improvements in their abilities in advanced problem-solving domains such as…

Machine Learning · Computer Science 2025-07-14 Nicholas T. Runcie , Charlotte M. Deane , Fergus Imrie

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

Multimodal large language models (MLLMs) have shown promising reasoning abilities, yet evaluating their performance in specialized domains remains challenging. STEM reasoning is a particularly valuable testbed because it provides highly…

Computer Vision and Pattern Recognition · Computer Science 2026-05-11 Jing Jin , Hao Liu , Yan Bai , Yihang Lou , Zhenke Wang , Tianrun Yuan , Juntong Chen , Yongkang Zhu , Fanhu Zeng , Xuanyu Zhu , Tao Feng , Yige Xu

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

There is a growing interest in the role that LLMs play in chemistry which lead to an increased focus on the development of LLMs benchmarks tailored to chemical domains to assess the performance of LLMs across a spectrum of chemical tasks…

Mathematical reasoning is a hallmark of human intelligence, and whether large language models (LLMs) can meaningfully perform it remains a central question in artificial intelligence and cognitive science. As LLMs are increasingly…

Computation and Language · Computer Science 2026-04-03 Linyang He , Qiyao Yu , Hanze Dong , Baohao Liao , Xinxing Xu , Micah Goldblum , Jiang Bian , Nima Mesgarani

Large Multimodal Models (LMMs) are increasingly applied to scientific research, yet it remains unclear whether they can reliably understand and reason over the multimodal complexity of papers. A central challenge lies in detecting and…

Computer Vision and Pattern Recognition · Computer Science 2026-02-17 Lukas Selch , Yufang Hou , M. Jehanzeb Mirza , Sivan Doveh , James Glass , Rogerio Feris , Wei Lin

Large Language Models (LLMs) have demonstrated remarkable abilities in scientific reasoning, yet their reasoning capabilities in materials science remain underexplored. To fill this gap, we introduce MatSciBench, a comprehensive…

Artificial Intelligence · Computer Science 2025-10-15 Junkai Zhang , Jingru Gan , Xiaoxuan Wang , Zian Jia , Changquan Gu , Jianpeng Chen , Yanqiao Zhu , Mingyu Derek Ma , Dawei Zhou , Ling Li , Wei Wang

The performance of large language models (LLMs) on existing reasoning benchmarks has significantly improved over the past years. In response, we present JEEBench, a considerably more challenging benchmark dataset for evaluating the problem…

Computation and Language · Computer Science 2023-10-24 Daman Arora , Himanshu Gaurav Singh , Mausam

With the widespread application of multimodal large language models in scientific intelligence, there is an urgent need for more challenging evaluation benchmarks to assess their ability to understand complex scientific data. Scientific…

Artificial Intelligence · Computer Science 2025-12-12 Yitong Zhou , Mingyue Cheng , Qingyang Mao , Yucong Luo , Qi Liu , Yupeng Li , Xiaohan Zhang , Deguang Liu , Xin Li , Enhong Chen

Chemical large language models (LLMs) predominantly rely on explicit Chain-of-Thought (CoT) in natural language to perform complex reasoning. However, chemical reasoning is inherently continuous and structural, and forcing it into discrete…

Most of the existing Large Language Model (LLM) benchmarks on scientific problem reasoning focus on problems grounded in high-school subjects and are confined to elementary algebraic operations. To systematically examine the reasoning…

Computation and Language · Computer Science 2024-07-01 Xiaoxuan Wang , Ziniu Hu , Pan Lu , Yanqiao Zhu , Jieyu Zhang , Satyen Subramaniam , Arjun R. Loomba , Shichang Zhang , Yizhou Sun , Wei Wang

Large language models (LLMs) have demonstrated remarkable proficiency in mainstream academic disciplines such as mathematics, physics, and computer science. However, human knowledge encompasses over 200 specialized disciplines, far…

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

The integration of Multimodal Large Language Models (MLLMs) into chemistry promises to revolutionize scientific discovery, yet their ability to comprehend the dense, graphical language of reactions within authentic literature remains…

Computer Vision and Pattern Recognition · Computer Science 2026-01-29 Hanzheng Li , Xi Fang , Yixuan Li , Chaozheng Huang , Junjie Wang , Xi Wang , Hongzhe Bai , Bojun Hao , Shenyu Lin , Huiqi Liang , Linfeng Zhang , Guolin Ke
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