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In an era of exponential scientific growth, identifying novel research ideas is crucial and challenging in academia. Despite potential, the lack of an appropriate benchmark dataset hinders the research of novelty detection. More…

Computation and Language · Computer Science 2025-06-02 Yan Liu , Zonglin Yang , Soujanya Poria , Thanh-Son Nguyen , Erik Cambria

Large language models (LLMs) such as generative pretrained transformers (GPTs) have shown potential for various commercial applications, but their applicability for materials design remains underexplored. In this article, we introduce…

Materials Science · Physics 2024-07-02 Kamal Choudhary

Large language models (LLMs) have achieved remarkable progress in the field of natural language processing (NLP), demonstrating remarkable abilities in producing text that resembles human language for various tasks. This opens up new…

Information Retrieval · Computer Science 2024-06-05 Jianghao Lin , Xinyi Dai , Rong Shan , Bo Chen , Ruiming Tang , Yong Yu , Weinan Zhang

Retrosynthesis, the process of breaking down a target molecule into simpler precursors through a series of valid reactions, stands at the core of organic chemistry and drug development. Although recent machine learning (ML) research has…

Artificial Intelligence · Computer Science 2026-05-12 Haorui Wang , Jeff Guo , Lingkai Kong , Rampi Ramprasad , Philippe Schwaller , Yuanqi Du , Chao Zhang

Reverse Engineering (RE) is central to software security, enabling tasks such as vulnerability discovery and malware analysis, but it remains labor-intensive and requires substantial expertise. Earlier advances in deep learning start to…

Cryptography and Security · Computer Science 2025-09-29 Xinyu Hu , Zhiwei Fu , Shaocong Xie , Steven H. H. Ding , Philippe Charland

Declarative specifications have a vital role to play in developing safe and dependable software systems. Writing specifications correctly, however, remains particularly challenging. This paper presents a controlled experiment on using large…

Software Engineering · Computer Science 2025-07-22 Yang Hong , Shan Jiang , Yulei Fu , Sarfraz Khurshid

Vector embeddings derived from large language models (LLMs) show promise in capturing latent information from the literature. Interestingly, these can be integrated into material embeddings, potentially useful for data-driven predictions of…

Computation and Language · Computer Science 2024-09-19 Luke P. J. Gilligan , Matteo Cobelli , Hasan M. Sayeed , Taylor D. Sparks , Stefano Sanvito

In this paper, we explore the application of large language models (LLMs) for generating code-tracing questions in introductory programming courses. We designed targeted prompts for GPT4, guiding it to generate code-tracing questions based…

Computation and Language · Computer Science 2023-10-25 Aysa Xuemo Fan , Ranran Haoran Zhang , Luc Paquette , Rui Zhang

Large Language Models (LLMs) have been transformative. They are pre-trained foundational models that are self-supervised and can be adapted with fine tuning to a wide range of natural language tasks, each of which previously would have…

Computation and Language · Computer Science 2023-02-22 Terrence Sejnowski

The development of synthesis procedures remains a fundamental challenge in materials discovery, with procedural knowledge scattered across decades of scientific literature in unstructured formats that are challenging for systematic…

Recent studies have shown that large language models (LLMs), when customized with post-training on tabular data, can acquire general tabular in-context learning (TabICL) capabilities. These models are able to transfer effectively across…

Computation and Language · Computer Science 2025-02-06 Xumeng Wen , Shun Zheng , Zhen Xu , Yiming Sun , Jiang Bian

User stories are essential in agile development, yet often missing or outdated in legacy and poorly documented systems. We investigate whether large language models (LLMs) can automatically recover user stories directly from source code and…

Software Engineering · Computer Science 2025-09-25 Mohamed Ouf , Haoyu Li , Michael Zhang , Mariam Guizani

A Large Language Model (LLM) represents a cutting-edge artificial intelligence model that generates coherent content, including grammatically precise sentences, human-like paragraphs, and syntactically accurate code snippets. LLMs can play…

Software Engineering · Computer Science 2023-12-11 Robson Santos , Italo Santos , Cleyton Magalhaes , Ronnie de Souza Santos

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

Access to large amounts of diverse design solutions can support designers during the early stage of the design process. In this paper, we explore the efficacy of large language models (LLM) in producing diverse design solutions,…

Human-Computer Interaction · Computer Science 2024-05-07 Kevin Ma , Daniele Grandi , Christopher McComb , Kosa Goucher-Lambert

Large language models (LLMs) are becoming increasingly better at a wide range of Natural Language Processing tasks (NLP), such as text generation and understanding. Recently, these models have extended their capabilities to coding tasks,…

Machine Learning · Computer Science 2024-10-23 Nishat Raihan , Mohammed Latif Siddiq , Joanna C. S. Santos , Marcos Zampieri

This study presents a systematic approach to identifying and characterizing student misconceptions in online learning environments through a novel combination of quantitative performance analysis and large language model (LLM) assessment.…

Computation and Language · Computer Science 2026-05-04 Michael J. Parker , Maria G. Zavala-Cerna

Large language models (LLMs) have shown potential as tools for scientific discovery. This has engendered growing interest in their use in humanistic disciplines, such as historical linguistics and literary studies. These fields often…

Computation and Language · Computer Science 2026-03-31 Elisabeth Fittschen , Sabrina Li , Tom Lippincott , Leshem Choshen , Craig Messner

Multimodal large language models (MLLMs) have made impressive progress in many applications in recent years. However, chemical MLLMs that can handle cross-modal understanding and generation remain underexplored. To fill this gap, we propose…

Machine Learning · Computer Science 2025-08-05 Qian Tan , Dongzhan Zhou , Peng Xia , Wanhao Liu , Wanli Ouyang , Lei Bai , Yuqiang Li , Tianfan Fu

Recently, large language models (LLMs) have emerged as a notable field, attracting significant attention for its ability to automatically generate intelligent contents for various application domains. However, LLMs still suffer from…

Cryptography and Security · Computer Science 2024-04-29 Kongyang Chen , Zixin Wang , Bing Mi , Waixi Liu , Shaowei Wang , Xiaojun Ren , Jiaxing Shen