Accelerating domain-aware electron microscopy analysis using deep learning models with synthetic data and image-wide confidence scoring

IF 11.9 1区 材料科学 Q1 CHEMISTRY, PHYSICAL
M. J. Lynch, R. Jacobs, G. A. Bruno, P. Patki, D. Morgan, K. G. Field
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Abstract

The integration of machine learning (ML) models enhances the efficiency, affordability, and reliability of feature detection in microscopy, yet their development and applicability are hindered by the dependency on scarce and often flawed manually labeled datasets with a lack of domain awareness. We addressed these challenges by creating a physics-based synthetic image and data generator, resulting in an ML model that achieves comparable precision (0.86), recall (0.63), F1 scores (0.71), and engineering property predictions (R2 = 0.82) to a model trained on human-labeled data. We enhanced both models by using feature prediction confidence scores to derive an image-wide confidence metric, enabling simple thresholding to eliminate ambiguous and out-of-domain images, resulting in performance boosts of 5–30% with a filtering-out rate of 25%. Our study demonstrates that synthetic data can eliminate human reliance in ML and provides a means for domain awareness in cases where many feature detections per image are needed.

Abstract Image

使用具有合成数据和图像范围置信度评分的深度学习模型加速领域感知电子显微镜分析
机器学习(ML)模型的集成提高了显微镜中特征检测的效率、可负担性和可靠性,但它们的发展和适用性受到依赖于缺乏领域意识的稀缺和经常有缺陷的手动标记数据集的阻碍。我们通过创建基于物理的合成图像和数据生成器来解决这些挑战,从而获得了与人类标记数据训练的模型相比具有相当精度(0.86)、召回率(0.63)、F1分数(0.71)和工程属性预测(R2 = 0.82)的ML模型。我们通过使用特征预测置信度分数来获得图像范围内的置信度度量来增强这两个模型,使简单的阈值消除模糊和域外图像,从而使性能提高5-30%,滤除率为25%。我们的研究表明,合成数据可以消除机器学习中的人类依赖,并在需要对每个图像进行许多特征检测的情况下提供领域感知的手段。
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来源期刊
npj Computational Materials
npj Computational Materials Mathematics-Modeling and Simulation
CiteScore
15.30
自引率
5.20%
发文量
229
审稿时长
6 weeks
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.
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