用无监督学习自动识别聚合物薄膜的相分离域,分析其结构状态。
Machine Learning for Analyzing Atomic Force Microscopy (AFM) Images Generated from Polymer Blends
- 基于傅里叶/余弦变换与方差统计提取特征进行图像分割
- 144张AFM图像中成功计算出域尺寸分布,准确区分宏观/微观相分离
- 开源代码和流程适合软材料研究者快速开展自动化图像分析
本文提出一种新的机器学习工作流,采用无监督学习技术识别由聚合物薄膜生成的原子力显微镜(AFM)图像中的相分离域。目标是无需或极少人工干预,确定两种聚合物域的空间位置,并计算域尺寸分布,从而判断材料处于宏观相分离、微观有序或无序状态。我们简要回顾了计算机视觉与信号处理领域中可应用于该任务的现有方法。随后在一组AFM图像数据集上测试这些方法,评估其在相域分割任务中的优劣。结果显示,基于离散傅里叶变换(DFT)或离散余弦变换(DCT)结合方差统计作为特征的工作流表现最佳。相比之下,来自计算机视觉领域的主流ResNet50深度学习模型在本任务中表现较弱。针对第二步,对每张输入的144张AFM图像,使用现有的porespy Python工具包从DFT工作流输出结果中计算域尺寸分布。本文分享的信息与开源代码可为聚合物及软材料领域研究人员提供自动化分析聚合物样品AFM图像的参考,适用于具有晶态/非晶态域、锐利或粗糙界面、微/宏观相分离等情况的研究。
原文摘要 · Abstract (English)
In this paper we present a new machine learning workflow with unsupervised learning techniques to identify domains within atomic force microscopy images obtained from polymer films. The goal of the workflow is to identify the spatial location of the two types of polymer domains with little to no manual intervention and calculate the domain size distributions which in turn can help qualify the phase separated state of the material as macrophase or microphase ordered or disordered domains. We briefly review existing approaches used in other fields, computer vision and signal processing that can be applicable for the above tasks that happen frequently in the field of polymer science and engineering. We then test these approaches from computer vision and signal processing on the AFM image dataset to identify the strengths and limitations of each of these approaches for our first task. For our first domain segmentation task, we found that the workflow using discrete Fourier transform or discrete cosine transform with variance statistics as the feature works the best. The popular ResNet50 deep learning approach from computer vision field exhibited relatively poorer performance in the domain segmentation task for our AFM images as compared to the DFT and DCT based workflows. For the second task, for each of 144 input AFM images, we then used an existing porespy python package to calculate the domain size distribution from the output of that image from DFT based workflow. The information and open source codes we share in this paper can serve as a guide for researchers in the polymer and soft materials fields who need ML modeling and workflows for automated analyses of AFM images from polymer samples that may have crystalline or amorphous domains, sharp or rough interfaces between domains, or micro or macrophase separated domains.
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