2021/11/16 by Piotr Tomaszewski, Tomaszewski, Piotr, Shun Yu +5 · 1 citation
Materials Science · Physics and Astronomy · #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Surface and Thin Film Phenomena #X-ray Diffraction in Crystallography
paper · pdf · doi:10.48550/arxiv.2111.08645
openalex publication_date 2021/11/16 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/03
Small angle X-ray scattering (SAXS) is extensively used in materials science as a way of examining nanostructures. The analysis of experimental SAXS data involves mapping a rather simple data format to a vast amount of structural models. Despite various scientific computing tools to assist the model selection, the activity heavily relies on the SAXS analysts' experience, which is recognized as an efficiency bottleneck by the community. To cope with this decision-making problem, we develop and evaluate the open-source, Machine Learning-based tool SCAN (SCattering Ai aNalysis) to provide recommendations on model selection. SCAN exploits multiple machine learning algorithms and uses models and a simulation tool implemented in the SasView package for generating a well defined set of datasets. Our evaluation shows that SCAN delivers an overall accuracy of 95%-97%. The XGBoost Classifier has been identified as the most accurate method with a good balance between accuracy and training time. With eleven predefined structural models for common nanostructures and an easy draw-drop function to expand the number and types training models, SCAN can accelerate the SAXS data analysis workflow.