通过检索增强生成(RAG)方法设计纳米结构材料:连接实验室实践和科学文献。

IF 5.3 2区 化学 Q1 CHEMISTRY, MEDICINAL
Nikita A Krotkov,Dmitrii A Sbytov,Anna A Chakhoyan,Polina I Kornienko,Anna A Starikova,Maxim G Stepanov,Anastasiia O Piven,Timur A Aliev,Tetiana Orlova,Mushegh S Rafayelyan,Ekaterina V Skorb
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引用次数: 0

摘要

电子、生物医学和能源领域纳米结构材料的设计越来越复杂,需要先进的计算方法来提高研究效率和降低实验成本。本研究提出了一种创新的基于智能体的检索增强生成(RAG)系统,该系统集成了大型语言模型(llm),以自动从广泛的文献数据库中提取和分析科学信息,特别是针对通过双光子聚合(2PP)开发的纳米结构材料。除了提取和分析科学数据外,我们的方法还强调了解这些纳米结构材料如何与细胞相互作用,这对于控制其在生物医学中的应用至关重要。所开发的平台具有强大的语义准确性(余弦相似度:0.82)和较高的整体任务精度(0.81),通过结合动态查询细化机制,显著降低了错误信息的可能性。直观、用户友好的界面便于快速访问相关科学数据,从而提高研究人员的工作效率,实现更准确的实验计划。虽然该系统在特定领域的术语覆盖方面显示出某些限制,但预期进一步的微调和专门培训将提高其性能和可靠性,以供先进的科学应用。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Nanostructured Material Design via a Retrieval-Augmented Generation (RAG) Approach: Bridging Laboratory Practice and Scientific Literature.
The increasing complexity in designing nanostructured materials for electronics, biomedicine, and energy applications requires advanced computational methods to enhance research efficiency and minimize experimental costs. This study proposes an innovative agent-based retrieval-augmented generation (RAG) system integrated with large language models (LLMs) to automate the extraction and analysis of scientific information from extensive literature databases, specifically targeting nanostructured materials developed via two-photon polymerization (2PP). In addition to extracting and analyzing scientific data, our approach emphasizes understanding how these nanostructured materials interact with cells, which is crucial for controlling their application in biomedicine. The developed platform demonstrates robust semantic accuracy (cosine similarity: 0.82) and high overall task precision (0.81), significantly reducing the likelihood of misinformation by incorporating dynamic query refinement mechanisms. The intuitive, user-friendly interface facilitates quick access to relevant scientific data, thereby improving researchers' productivity and enabling more accurate experimental planning. Although the system exhibits certain limitations regarding domain-specific terminology coverage, further fine-tuning and specialized training are anticipated to enhance its performance and reliability for advanced scientific applications.
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来源期刊
CiteScore
9.80
自引率
10.70%
发文量
529
审稿时长
1.4 months
期刊介绍: The Journal of Chemical Information and Modeling publishes papers reporting new methodology and/or important applications in the fields of chemical informatics and molecular modeling. Specific topics include the representation and computer-based searching of chemical databases, molecular modeling, computer-aided molecular design of new materials, catalysts, or ligands, development of new computational methods or efficient algorithms for chemical software, and biopharmaceutical chemistry including analyses of biological activity and other issues related to drug discovery. Astute chemists, computer scientists, and information specialists look to this monthly’s insightful research studies, programming innovations, and software reviews to keep current with advances in this integral, multidisciplinary field. As a subscriber you’ll stay abreast of database search systems, use of graph theory in chemical problems, substructure search systems, pattern recognition and clustering, analysis of chemical and physical data, molecular modeling, graphics and natural language interfaces, bibliometric and citation analysis, and synthesis design and reactions databases.
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