聚合物溶剂化行为推理的参数高效多模型视觉辅助

IF 9.4 1区 材料科学 Q1 CHEMISTRY, PHYSICAL
Zheng Jie Liew, Ziad Elkhaiary, Alexei A. Lapkin
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引用次数: 0

摘要

聚合物溶剂体系表现出复杂的溶剂化行为,包括各种各样的现象,包括膨胀、凝胶和分散。准确的解释往往受到主观性的阻碍,特别是在人工快速筛选评估中。虽然计算机视觉模型有望取代对人类评估的依赖,但由于缺乏针对特定领域的数据集(在我们的案例中是针对聚合物溶剂系统),它们的采用受到限制。为了弥补这一差距,我们在各种溶剂中对具有不同物理和化学性质的聚合物进行了广泛的筛选,通过图像、视频和图像-文本标题捕捉溶剂化特征。该数据集为多模型视觉助手的开发提供了信息,该助手集成了计算机视觉和视觉语言方法,以自主检测、推断和情境化聚合物-溶剂相互作用。该系统结合了一个用于静态溶剂化状态分类的2D- cnn模块,一个用于捕获时间动态的混合2D/3D-CNN模块,以及一个基于blip -2的上下文化模块,用于生成溶剂化行为的描述性说明,包括小瓶取向、溶剂变色和聚合物相互作用状态。计算效率高,这款视觉助手在解释溶剂化行为方面提供了准确、客观和可扩展的解决方案,适用于材料发现和分析中的自主平台和高通量工作流程。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Parameter efficient multi-model vision assistant for polymer solvation behaviour inference

Parameter efficient multi-model vision assistant for polymer solvation behaviour inference

Polymer–solvent systems exhibit complex solvation behaviours encompassing a diverse range of phenomena, including swelling, gelation, and dispersion. Accurate interpretation is often hindered by subjectivity, particularly in manual rapid screening assessments. While computer vision models hold significant promise to replace the reliance on human evaluation for inference, their adoption is limited by the lack of domain-specific datasets tailored, in our case, to polymer–solvent systems. To bridge this gap, we conducted extensive screenings of polymers with diverse physical and chemical properties across various solvents, capturing solvation characteristics through images, videos, and image–text captions. This dataset informed the development of a multi-model vision assistant, integrating computer vision and vision-language approaches to autonomously detect, infer, and contextualise polymer–solvent interactions. The system combines a 2D-CNN module for static solvation state classification, a hybrid 2D/3D-CNN module to capture temporal dynamics, and a BLIP-2-based contextualisation module to generate descriptive captions for solvation behaviours, including vial orientation, solvent discolouration, and polymer interaction states. Computationally efficient, this vision assistant provides an accurate, objective, and scalable solution in interpreting solvation behaviours, fit for autonomous platforms and high-throughput workflows in material discovery and analysis.

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来源期刊
npj Computational Materials
npj Computational Materials Mathematics-Modeling and Simulation
CiteScore
15.30
自引率
5.20%
发文量
229
审稿时长
6 weeks
期刊介绍: npj Computational Materials is a high-quality open access journal from Nature Research that publishes research papers applying computational approaches for the design of new materials and enhancing our understanding of existing ones. The journal also welcomes papers on new computational techniques and the refinement of current approaches that support these aims, as well as experimental papers that complement computational findings. Some key features of npj Computational Materials include a 2-year impact factor of 12.241 (2021), article downloads of 1,138,590 (2021), and a fast turnaround time of 11 days from submission to the first editorial decision. The journal is indexed in various databases and services, including Chemical Abstracts Service (ACS), Astrophysics Data System (ADS), Current Contents/Physical, Chemical and Earth Sciences, Journal Citation Reports/Science Edition, SCOPUS, EI Compendex, INSPEC, Google Scholar, SCImago, DOAJ, CNKI, and Science Citation Index Expanded (SCIE), among others.
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