Boris N. Slautin, Utkarsh Pratiush, Ilia N. Ivanov, Yongtao Liu, Rohit Pant, Xiaohang Zhang, Ichiro Takeuchi, Maxim A. Ziatdinov and Sergei V. Kalinin
{"title":"联合协调多种仪器,揭示组合库的结构-性能关系","authors":"Boris N. Slautin, Utkarsh Pratiush, Ilia N. Ivanov, Yongtao Liu, Rohit Pant, Xiaohang Zhang, Ichiro Takeuchi, Maxim A. Ziatdinov and Sergei V. Kalinin","doi":"10.1039/D4DD00109E","DOIUrl":null,"url":null,"abstract":"<p >The rapid growth of automated and autonomous instrumentation brings forth opportunities for the co-orchestration of multimodal tools that are equipped with multiple sequential detection methods or several characterization techniques to explore identical samples. This is exemplified by combinatorial libraries that can be explored in multiple locations <em>via</em> multiple tools simultaneously or downstream characterization in automated synthesis systems. In co-orchestration approaches, information gained in one modality should accelerate the discovery of other modalities. Correspondingly, an orchestrating agent should select the measurement modality based on the anticipated knowledge gain and measurement cost. Herein, we propose and implement a co-orchestration approach for conducting measurements with complex observables, such as spectra or images. The method relies on combining dimensionality reduction by variational autoencoders with representation learning for control over the latent space structure and integration into an iterative workflow <em>via</em> multi-task Gaussian Processes (GPs). This approach further allows for the native incorporation of the system's physics <em>via</em> a probabilistic model as a mean function of the GPs. We illustrate this method for different modes of piezoresponse force microscopy and micro-Raman spectroscopy on a combinatorial Sm-BiFeO<small><sub>3</sub></small> library. However, the proposed framework is general and can be extended to multiple measurement modalities and arbitrary dimensionality of the measured signals.</p>","PeriodicalId":72816,"journal":{"name":"Digital discovery","volume":" 8","pages":" 1602-1611"},"PeriodicalIF":6.2000,"publicationDate":"2024-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2024/dd/d4dd00109e?page=search","citationCount":"0","resultStr":"{\"title\":\"Co-orchestration of multiple instruments to uncover structure–property relationships in combinatorial libraries†\",\"authors\":\"Boris N. Slautin, Utkarsh Pratiush, Ilia N. Ivanov, Yongtao Liu, Rohit Pant, Xiaohang Zhang, Ichiro Takeuchi, Maxim A. Ziatdinov and Sergei V. Kalinin\",\"doi\":\"10.1039/D4DD00109E\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >The rapid growth of automated and autonomous instrumentation brings forth opportunities for the co-orchestration of multimodal tools that are equipped with multiple sequential detection methods or several characterization techniques to explore identical samples. This is exemplified by combinatorial libraries that can be explored in multiple locations <em>via</em> multiple tools simultaneously or downstream characterization in automated synthesis systems. In co-orchestration approaches, information gained in one modality should accelerate the discovery of other modalities. Correspondingly, an orchestrating agent should select the measurement modality based on the anticipated knowledge gain and measurement cost. Herein, we propose and implement a co-orchestration approach for conducting measurements with complex observables, such as spectra or images. The method relies on combining dimensionality reduction by variational autoencoders with representation learning for control over the latent space structure and integration into an iterative workflow <em>via</em> multi-task Gaussian Processes (GPs). This approach further allows for the native incorporation of the system's physics <em>via</em> a probabilistic model as a mean function of the GPs. We illustrate this method for different modes of piezoresponse force microscopy and micro-Raman spectroscopy on a combinatorial Sm-BiFeO<small><sub>3</sub></small> library. However, the proposed framework is general and can be extended to multiple measurement modalities and arbitrary dimensionality of the measured signals.</p>\",\"PeriodicalId\":72816,\"journal\":{\"name\":\"Digital discovery\",\"volume\":\" 8\",\"pages\":\" 1602-1611\"},\"PeriodicalIF\":6.2000,\"publicationDate\":\"2024-07-15\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://pubs.rsc.org/en/content/articlepdf/2024/dd/d4dd00109e?page=search\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Digital discovery\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://pubs.rsc.org/en/content/articlelanding/2024/dd/d4dd00109e\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Digital discovery","FirstCategoryId":"1085","ListUrlMain":"https://pubs.rsc.org/en/content/articlelanding/2024/dd/d4dd00109e","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Co-orchestration of multiple instruments to uncover structure–property relationships in combinatorial libraries†
The rapid growth of automated and autonomous instrumentation brings forth opportunities for the co-orchestration of multimodal tools that are equipped with multiple sequential detection methods or several characterization techniques to explore identical samples. This is exemplified by combinatorial libraries that can be explored in multiple locations via multiple tools simultaneously or downstream characterization in automated synthesis systems. In co-orchestration approaches, information gained in one modality should accelerate the discovery of other modalities. Correspondingly, an orchestrating agent should select the measurement modality based on the anticipated knowledge gain and measurement cost. Herein, we propose and implement a co-orchestration approach for conducting measurements with complex observables, such as spectra or images. The method relies on combining dimensionality reduction by variational autoencoders with representation learning for control over the latent space structure and integration into an iterative workflow via multi-task Gaussian Processes (GPs). This approach further allows for the native incorporation of the system's physics via a probabilistic model as a mean function of the GPs. We illustrate this method for different modes of piezoresponse force microscopy and micro-Raman spectroscopy on a combinatorial Sm-BiFeO3 library. However, the proposed framework is general and can be extended to multiple measurement modalities and arbitrary dimensionality of the measured signals.