APL machine learning最新文献

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AutoSAS: A new human-aside-the-loop paradigm for automated SAS fitting for high throughput and autonomous experimentation. AutoSAS：用于高通量和自主实验的自动化SAS装配的新人工旁路范例。

APL machine learning Pub Date : 2025-09-01 Epub Date: 2025-08-12 DOI: 10.1063/5.0271073

Duncan R Sutherland, Rachel Ford, Yun Liu, Tyler B Martin, Peter A Beaucage

{"title":"AutoSAS: A new human-aside-the-loop paradigm for automated SAS fitting for high throughput and autonomous experimentation.","authors":"Duncan R Sutherland, Rachel Ford, Yun Liu, Tyler B Martin, Peter A Beaucage","doi":"10.1063/5.0271073","DOIUrl":"https://doi.org/10.1063/5.0271073","url":null,"abstract":"The advancement of artificial-intelligence driven autonomous experiments demands physics-based modeling and decision-making processes, not only to improve the accuracy of the experimental trajectory but also to increase trust by allowing transparent human-machine collaboration. High-quality structural characterization techniques (e.g., x ray, neutron, or static light scattering) are a particularly relevant example of this need: they provide invaluable information but are challenging to analyze without expert oversight. Here, we introduce AutoSAS, a novel framework for human-aside-the-loop automated data classification. AutoSAS leverages human-defined candidate models, high-throughput combinatorial fitting, and information-theoretic model selection to generate both classification results and quantitative structural descriptors. We implement AutoSAS in an open-source package designed for use with the Autonomous Formulation Laboratory for x-ray and neutron scattering-based optimization of multi-component liquid formulations. In a first application, we leveraged a set of expert defined candidate models to classify, refine the structure, and track transformations in a model injectable drug carrier system. We evaluated four model selection methods and benchmarked them against an optimized machine learning classifier, and the best approach was one that balanced quality of the fit and complexity of the model. AutoSAS not only corroborated the critical micelle concentration boundary identified in previous experiments but also discovered a second structural transition boundary not identified by the previous methods. These results demonstrate the potential of AutoSAS to enhance autonomous experimental workflows by providing robust, interpretable model selection, paving the way for more reliable and insightful structural characterization in complex formulations.","PeriodicalId":520238,"journal":{"name":"APL machine learning","volume":"3 3","pages":"036111"},"PeriodicalIF":0.0,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12376025/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144985797","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Dreaming of electrical waves: Generative modeling of cardiac excitation waves using diffusion models. 电波之梦利用扩散模型对心脏激发波进行生成建模。

APL machine learning Pub Date : 2024-09-01 Epub Date: 2024-09-23 DOI: 10.1063/5.0194391

Tanish Baranwal, Jan Lebert, Jan Christoph

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引用次数: 0