{"title":"聚合物溶剂化行为推理的参数高效多模型视觉辅助","authors":"Zheng Jie Liew, Ziad Elkhaiary, Alexei A. Lapkin","doi":"10.1038/s41524-025-01658-7","DOIUrl":null,"url":null,"abstract":"<p>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.</p>","PeriodicalId":19342,"journal":{"name":"npj Computational Materials","volume":"32 1","pages":""},"PeriodicalIF":9.4000,"publicationDate":"2025-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Parameter efficient multi-model vision assistant for polymer solvation behaviour inference\",\"authors\":\"Zheng Jie Liew, Ziad Elkhaiary, Alexei A. Lapkin\",\"doi\":\"10.1038/s41524-025-01658-7\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>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.</p>\",\"PeriodicalId\":19342,\"journal\":{\"name\":\"npj Computational Materials\",\"volume\":\"32 1\",\"pages\":\"\"},\"PeriodicalIF\":9.4000,\"publicationDate\":\"2025-05-31\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"npj Computational Materials\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://doi.org/10.1038/s41524-025-01658-7\",\"RegionNum\":1,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"npj Computational Materials","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1038/s41524-025-01658-7","RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
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.
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.