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The vast majority of materials science knowledge exists in unstructured natural language, yet structured data is crucial for innovative and systematic materials design. Traditionally, the field has relied on manual curation and partial…

Missing data imputation is a critical challenge in various domains, such as healthcare and finance, where data completeness is vital for accurate analysis. Large language models (LLMs), trained on vast corpora, have shown strong potential…

Machine Learning · Computer Science 2025-08-26 Xinrui He , Yikun Ban , Jiaru Zou , Tianxin Wei , Curtiss B. Cook , Jingrui He

Materials discovery is fundamental to advance next-generation technologies as well as for sustainable and circular economy. Beyond computational screening, generative models are efficient at finding materials with desired properties, via…

Conventional predictive modeling of parametric relationships in manufacturing processes is limited by the subjectivity of human expertise and intuition on the one hand and by the cost and time of experimental data generation on the other…

Computation and Language · Computer Science 2025-06-26 Kiarash Naghavi Khanghah , Anandkumar Patel , Rajiv Malhotra , Hongyi Xu

This paper presents the development of an AI-powered workflow that uses Large Language Models (LLMs) to assist in drafting schematic architectural floor plans from natural language prompts. The proposed system interprets textual input to…

Artificial Intelligence · Computer Science 2025-09-03 Jayakrishna Duggempudi , Lu Gao , Ahmed Senouci , Zhe Han , Yunpeng Zhang

The integration of Large Language Models (LLMs) into the scientific ecosystem raises fundamental questions about the creativity and originality of AI-generated research. Recent work has identified ``smart plagiarism'' as a concern in…

Computation and Language · Computer Science 2026-01-16 Devesh Saraogi , Rohit Singhee , Dhruv Kumar

Predicting the future trajectory of complex and rapidly evolving systems remains a significant challenge, particularly in domains where data is scarce or unreliable. This study introduces a novel approach to qualitative forecasting by…

Artificial Intelligence · Computer Science 2025-03-03 Francesco Bertolotti , Luca Mari

This study presents a method for implementing generative AI services by utilizing the Large Language Models (LLM) application architecture. With recent advancements in generative AI technology, LLMs have gained prominence across various…

Artificial Intelligence · Computer Science 2024-01-03 Cheonsu Jeong

Generative AI (GenAI) tools are radically expanding the scope and capability of automation in knowledge work such as academic research. While promising for augmenting cognition and streamlining processes, AI-assisted research tools may also…

Human-Computer Interaction · Computer Science 2025-04-22 Runlong Ye , Matthew Varona , Oliver Huang , Patrick Yung Kang Lee , Michael Liut , Carolina Nobre

Knowing that the generative capabilities of large language models (LLM) are sometimes hampered by tendencies to hallucinate or create non-factual responses, researchers have increasingly focused on methods to ground generated outputs in…

Information Retrieval · Computer Science 2024-11-20 Sonal Prabhune , Donald J. Berndt

Large Language Models (LLMs) are increasingly utilized for large-scale extraction and organization of unstructured data owing to their exceptional Natural Language Processing (NLP) capabilities. Empowering materials design, vast amounts of…

Digital Libraries · Computer Science 2025-12-11 Wenkai Ning , Musen Li , Jeffrey R. Reimers , Rika Kobayashi

Recent Large Language Models (LLMs) have demonstrated remarkable capabilities in generating text that closely resembles human writing across wide range of styles and genres. However, such capabilities are prone to potential abuse, such as…

Computation and Language · Computer Science 2023-11-09 Harika Abburi , Kalyani Roy , Michael Suesserman , Nirmala Pudota , Balaji Veeramani , Edward Bowen , Sanmitra Bhattacharya

In the rapidly evolving landscape of artificial intelligence (AI), generative large language models (LLMs) stand at the forefront, revolutionizing how we interact with our data. However, the computational intensity and memory consumption of…

Machine Learning · Computer Science 2025-07-24 Xupeng Miao , Gabriele Oliaro , Zhihao Zhang , Xinhao Cheng , Hongyi Jin , Tianqi Chen , Zhihao Jia

Active learning (AL) accelerates scientific discovery by prioritizing the most informative experiments, but traditional machine learning (ML) models used in AL suffer from cold-start limitations and domain-specific feature engineering,…

Machine Learning · Computer Science 2025-12-05 Hongchen Wang , Rafael Espinosa Castañeda , Jay R. Werber , Yao Fehlis , Edward Kim , Jason Hattrick-Simpers

Materials discovery and design are essential for advancing technology across various industries by enabling the development of application-specific materials. Recent research has leveraged Large Language Models (LLMs) to accelerate this…

Computation and Language · Computer Science 2025-02-11 Shrinidhi Kumbhar , Venkatesh Mishra , Kevin Coutinho , Divij Handa , Ashif Iquebal , Chitta Baral

Discovering new materials can have significant scientific and technological implications but remains a challenging problem today due to the enormity of the chemical space. Recent advances in machine learning have enabled data-driven methods…

Materials Science · Physics 2024-06-21 Shuyi Jia , Chao Zhang , Victor Fung

The convergence of artificial intelligence and materials science presents a transformative opportunity, but achieving true acceleration in discovery requires moving beyond task-isolated, fine-tuned models toward agentic systems that plan,…

Large language models (LLMs) have demonstrated rapid progress across a wide array of domains. Owing to the very large number of parameters and training data in LLMs, these models inherently encompass an expansive and comprehensive materials…

Materials Science · Physics 2024-11-20 Siyu Liu , Tongqi Wen , A. S. L. Subrahmanyam Pattamatta , David J. Srolovitz

The prediction of chemical synthesis pathways plays a pivotal role in materials science research. Challenges, such as the complexity of synthesis pathways and the lack of comprehensive datasets, currently hinder our ability to predict these…

Materials Science · Physics 2023-11-03 Ziyi Chen , Fankai Xie , Meng Wan , Yang Yuan , Miao Liu , Zongguo Wang , Sheng Meng , Yangang Wang

Large Language Models (LLMs) have garnered considerable interest due to their impressive natural language capabilities, which in conjunction with various emergent properties make them versatile tools in workflows ranging from complex code…

Materials Science · Physics 2024-10-22 Ge Lei , Ronan Docherty , Samuel J. Cooper