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Machine Learning-Assisted Analysis of Small Angle X-ray Scattering
RISE Research Institutes of Sweden, Digitala system, Mobilitet och system.ORCID-id: 0000-0001-7877-2121
RISE Research Institutes of Sweden, Bioekonomi och hälsa, Material- och ytdesign.ORCID-id: 0000-0002-9663-7705
RISE Research Institutes of Sweden, Digitala system, Mobilitet och system.ORCID-id: 0000-0001-7879-4371
RISE Research Institutes of Sweden, Bioekonomi och hälsa, Material- och ytdesign.ORCID-id: 0000-0001-5148-8390
2021 (engelsk)Inngår i: 2021 Swedish Workshop on Data Science (SweDS), 2021Konferansepaper, Publicerat paper (Fagfellevurdert)
Abstract [en]

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.

sted, utgiver, år, opplag, sider
2021.
Emneord [en]
Training, Analytical models, Adaptation models, X-ray scattering, Computational modeling, Scattering, Training data, SAXS, scientific computing, classification, Random Forest, XGBoost
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Identifikatorer
URN: urn:nbn:se:ri:diva-57437DOI: 10.1109/SweDS53855.2021.9638297OAI: oai:DiVA.org:ri-57437DiVA, id: diva2:1623491
Konferanse
2021 Swedish Workshop on Data Science (SweDS). 2-3 Dec. 2021
Tilgjengelig fra: 2021-12-29 Laget: 2021-12-29 Sist oppdatert: 2025-09-23bibliografisk kontrollert

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Tomaszewski, PiotrYu, ShunBorg, MarkusRönnols, Jerk

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Totalt: 199 treff
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