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Automated generation of scientific protocols executable by robots can significantly accelerate scientific research processes. Large Language Models (LLMs) excel at Scientific Protocol Formulation Tasks (SPFT), but the evaluation of their…

Computation and Language · Computer Science 2025-04-15 Seungjun Yi , Jaeyoung Lim , Juyong Yoon

The ability to automatically generate accurate protocols for scientific experiments would represent a major step towards the automation of science. Large Language Models (LLMs) have impressive capabilities on a wide range of tasks, such as…

Computation and Language · Computer Science 2023-10-17 Odhran O'Donoghue , Aleksandar Shtedritski , John Ginger , Ralph Abboud , Ali Essa Ghareeb , Justin Booth , Samuel G Rodriques

Large language models have made remarkable progress in the field of molecular science, particularly in understanding and generating functional small molecules. This success is largely attributed to the effectiveness of molecular…

Biomolecules · Quantitative Biology 2025-03-14 Zicheng Ma , Chuanliu Fan , Zhicong Wang , Zhenyu Chen , Xiaohan Lin , Yanheng Li , Shihao Feng , Jun Zhang , Ziqiang Cao , Yi Qin Gao

Since the introduction of Large Language Models (LLMs), they have been widely adopted for various tasks such as text summarization, question answering, speech-to-text translation, and more. In recent times, the use of LLMs for code…

Software Engineering · Computer Science 2026-01-22 Krishna Vamshi Bodla , Haizhao Yang

Tool learning has emerged as a crucial capability for large language models (LLMs) to solve complex real-world tasks through interaction with external tools. Existing approaches face significant challenges, including reliance on…

Computation and Language · Computer Science 2025-06-02 Hanxing Ding , Shuchang Tao , Liang Pang , Zihao Wei , Jinyang Gao , Bolin Ding , Huawei Shen , Xueqi Cheng

Large Language Models (LLMs) have demonstrated remarkable capabilities in various tasks, yet code generation remains a major challenge. Current approaches for obtaining high-quality code data primarily focus on (i) collecting large-scale…

Computation and Language · Computer Science 2025-02-18 Yichuan Ma , Yunfan Shao , Peiji Li , Demin Song , Qipeng Guo , Linyang Li , Xipeng Qiu , Kai Chen

Large language models (LLMs) have demonstrated impressive performance on natural language tasks, but their decision-making processes remain largely opaque. Existing explanation methods either suffer from limited faithfulness to the model's…

Computation and Language · Computer Science 2025-06-03 Bowen Wei , Mehrdad Fazli , Ziwei Zhu

Large Language models (LLMs) have emerged as powerful tools for addressing challenges across diverse domains. Notably, recent studies have demonstrated that large language models significantly enhance the efficiency of biomolecular analysis…

Computation and Language · Computer Science 2025-03-07 Jiyue Jiang , Zikang Wang , Yuheng Shan , Heyan Chai , Jiayi Li , Zixian Ma , Xinrui Zhang , Yu Li

Designing proteins that satisfy natural language functional requirements is a central goal in protein engineering. A straightforward baseline is to fine-tune generic instruction-tuned LLMs as direct text-to-sequence generators, but this is…

Quantitative Methods · Quantitative Biology 2026-04-21 Yutang Ge , Guojiang Zhao , Sihang Li , Zheng Cheng , Zifeng Zhao , Hanchen Xia , Guolin Ke , Linfeng Zhang , Zhifeng Gao , Yuguang Wang

Large language models (LLMs) for code have become indispensable in various domains, including code generation, reasoning tasks and agent systems. While open-access code LLMs are increasingly approaching the performance levels of proprietary…

Large Language Models (LLMs) are nowadays extensively used for various types of software engineering tasks, primarily code generation. Previous research has shown how suitable prompt engineering could help developers in improving their code…

There is a significant potential for coding skills to transition fully to natural language in the future. In this context, large language models (LLMs) have shown impressive natural language processing abilities to generate sophisticated…

Materials Science · Physics 2024-06-25 Prathamesh Satpute , Saurabh Tiwari , Maneet Gupta , Supriyo Ghosh

Parallel programs in high performance computing (HPC) continue to grow in complexity and scale in the exascale era. The diversity in hardware and parallel programming models make developing, optimizing, and maintaining parallel software…

Distributed, Parallel, and Cluster Computing · Computer Science 2024-05-15 Daniel Nichols , Aniruddha Marathe , Harshitha Menon , Todd Gamblin , Abhinav Bhatele

Large language models (LLMs) have achieved remarkable progress in automatic code generation, yet their ability to produce high-performance code remains limited--a critical requirement in real-world software systems. We argue that current…

Software Engineering · Computer Science 2026-05-11 Jiuding Yang , Shengyao Lu , Hongxuan Liu , Shayan Shirahmad Gale Bagi , Zahra Fazel , Tomasz Czajkowski , Di Niu

Large Language Models (LLMs) have significantly advanced the field of Natural Language Processing (NLP), but their lack of interpretability has been a major concern. Current methods for interpreting LLMs are post hoc, applied after…

Computation and Language · Computer Science 2023-11-14 Sean Xie , Soroush Vosoughi , Saeed Hassanpour

Data science plays a critical role in biomedical research, but it requires professionals with expertise in coding and medical data analysis. Large language models (LLMs) have shown great potential in supporting medical tasks and performing…

Artificial Intelligence · Computer Science 2025-04-10 Zifeng Wang , Benjamin Danek , Ziwei Yang , Zheng Chen , Jimeng Sun

Protein is linked to almost every life process. Therefore, analyzing the biological structure and property of protein sequences is critical to the exploration of life, as well as disease detection and drug discovery. Traditional protein…

Machine Learning · Computer Science 2021-12-08 Yijia Xiao , Jiezhong Qiu , Ziang Li , Chang-Yu Hsieh , Jie Tang

As modern science becomes increasingly data-intensive, the ability to analyze and visualize large-scale, complex datasets is critical to accelerating discovery. However, many domain scientists lack the programming expertise required to…

Software Engineering · Computer Science 2025-12-01 Apu Kumar Chakroborti , Yi Ding , Lipeng Wan

Protein research is crucial in various fundamental disciplines, but understanding their intricate structure-function relationships remains challenging. Recent Large Language Models (LLMs) have made significant strides in comprehending…

Computational Engineering, Finance, and Science · Computer Science 2025-01-24 Chao Wang , Hehe Fan , Ruijie Quan , Yi Yang

Large language models (LLMs) have shown remarkable ability to generate code, yet their outputs often violate syntactic or semantic constraints when guided only through natural language prompts. We introduce TreeCoder, the most general and…

Machine Learning · Computer Science 2026-04-27 Henrijs Princis , Arindam Sharma , Cristina David
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