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With the rapid development of artificial intelligence (AI), large language models (LLMs) such as GPT-4 have garnered significant attention in the scientific community, demonstrating great potential in advancing scientific discovery. This…

Machine Learning · Computer Science 2024-07-15 Yingming Pu , Liping Huang , Tao Lin , Hongyu Chen

Large Language Models (LLMs) are the cornerstone in automating Requirements Engineering (RE) tasks, underpinning recent advancements in the field. Their pre-trained comprehension of natural language is pivotal for effectively tailoring them…

Software Engineering · Computer Science 2024-05-16 Andreas Vogelsang , Jannik Fischbach

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…

Language is essentially a complex, intricate system of human expressions governed by grammatical rules. It poses a significant challenge to develop capable AI algorithms for comprehending and grasping a language. As a major approach,…

Large language models (LLMs) show promise for aiding graduate level education, but are limited by their training data and potential confabulations. We developed ChemTAsk, an open-source pipeline that combines LLMs with retrieval-augmented…

Large Language Models (LLMs) have demonstrated remarkable potential in scientific research, particularly in chemistry-related tasks such as molecular design, reaction prediction, and property estimation. While tool-augmented LLMs have been…

Computational Engineering, Finance, and Science · Computer Science 2025-02-21 Zhucong Li , Jin Xiao , Bowei Zhang , Zhijian Zhou , Qianyu He , Fenglei Cao , Jiaqing Liang , Yuan Qi

From pre-trained language model (PLM) to large language model (LLM), the field of natural language processing (NLP) has witnessed steep performance gains and wide practical uses. The evaluation of a research field guides its direction of…

Computation and Language · Computer Science 2023-08-16 Ziyu Zhuang , Qiguang Chen , Longxuan Ma , Mingda Li , Yi Han , Yushan Qian , Haopeng Bai , Zixian Feng , Weinan Zhang , Ting Liu

Large language models (LLM) have revolutionized the processing of natural language. Although first benchmarks of the process modeling abilities of LLM are promising, it is currently under debate to what extent an LLM can generate good…

Computation and Language · Computer Science 2025-03-19 Peter Fettke , Constantin Houy

Large language models (LLMs) have shown remarkable progress in coding and math problem-solving, but evaluation on advanced research-level problems in hard sciences remains scarce. To fill this gap, we present CMT-Benchmark, a dataset of 50…

Large language models (LLMs) are increasingly recognized as powerful tools for scientific discovery, particularly in molecular science. A fundamental requirement for these models is the ability to accurately understand molecular structures,…

Machine Learning · Computer Science 2025-05-23 Yunhui Jang , Jaehyung Kim , Sungsoo Ahn

Large language models (LLMs) have revolutionized Natural Language Processing (NLP) by minimizing the need for complex feature engineering. However, the application of LLMs in specialized domains like biopharmaceuticals and chemistry remains…

Recently, multimodal large language models (MLLMs) have achieved significant advancements across various domains, and corresponding evaluation benchmarks have been continuously refined and improved. In this process, benchmarks in the…

Computation and Language · Computer Science 2025-08-20 Jiacheng Ruan , Dan Jiang , Xian Gao , Ting Liu , Yuzhuo Fu , Yangyang Kang

As LLMs have become increasingly popular, they have been used in almost every field. But as the application for LLMs expands from generic fields to narrow, focused science domains, there exists an ever-increasing gap in ways to evaluate…

Computation and Language · Computer Science 2023-10-18 Anurag Acharya , Sai Munikoti , Aaron Hellinger , Sara Smith , Sridevi Wagle , Sameera Horawalavithana

Problem-solving has been a fundamental driver of human progress in numerous domains. With advancements in artificial intelligence, Large Language Models (LLMs) have emerged as powerful tools capable of tackling complex problems across…

Machine Learning · Computer Science 2025-05-07 Da Zheng , Lun Du , Junwei Su , Yuchen Tian , Yuqi Zhu , Jintian Zhang , Lanning Wei , Ningyu Zhang , Huajun 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

Large language models (LLMs) demonstrate remarkable performance across various tasks, prompting researchers to develop diverse evaluation benchmarks. However, most benchmarks typically measure the ability of LLMs to respond to individual…

Computation and Language · Computer Science 2026-01-30 Yutao Hou , Yajing Luo , Zhiwen Ruan , Hongru Wang , Weifeng Ge , Yun Chen , Guanhua Chen

Traditional AI methods often rely on task-specific model designs and training, which constrain both the scalability of model size and generalization across different tasks. Here, we introduce ChemFM, a large foundation model specifically…

Computational Engineering, Finance, and Science · Computer Science 2025-11-06 Feiyang Cai , Katelin Zacour , Tianyu Zhu , Tzuen-Rong Tzeng , Yongping Duan , Ling Liu , Srikanth Pilla , Gang Li , Feng Luo

While Large Language Models (LLMs) have demonstrated proficiency in Deep Research or Wide Search, their capacity to solve highly complex questions-those requiring long-horizon planning, massive evidence gathering, and synthesis across…

Computation and Language · Computer Science 2026-03-04 Yubo Dong , Nianhao You , Yuxuan Hou , Zixun Sun , Yue Zhang , Liang Zhang , Siyuan Zhao , Hehe Fan

Can the large language models (LLMs) solve challenging first-order combinatorial reasoning problems such as graph coloring, knapsack, and cryptarithmetic? By first-order, we mean these problems can be instantiated with potentially an…

Artificial Intelligence · Computer Science 2025-03-04 Chinmay Mittal , Krishna Kartik , Mausam , Parag Singla

Large Language Models (LLMs) create exciting possibilities for powerful language processing tools to accelerate research in materials science. While LLMs have great potential to accelerate materials understanding and discovery, they…

Materials Science · Physics 2024-09-26 Santiago Miret , N M Anoop Krishnan
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