To bolster the accuracy of existing methods for automated phase identification from X-ray diffraction (XRD) patterns, we introduce a machine learning approach that uses a dual representation whereby XRD patterns are augmented with simulated pair distribution functions (PDFs). A convolutional neural network is trained directly on XRD patterns calculated using physics-informed data augmentation, which accounts for experimental artifacts such as lattice strain and crystallographic texture. A second network is trained on PDFs generated
In current in situ X-ray diffraction (XRD) techniques, data generation surpasses human analytical capabilities, potentially leading to the loss of insights. Automated techniques require human intervention, and lack the performance and adaptability required for material exploration. Given the critical need for high-throughput automated XRD pattern analysis, we present a generalized deep learning model to classify a diverse set of materials’ crystal systems and space groups. In our approach, we generate training data with a holistic representation of patterns that emerge from varying experimental conditions and crystal properties. We also employ an expedited learning technique to refine our model’s expertise to experimental conditions. In addition, we optimize model architecture to elicit classification based on Bragg’s Law and use evaluation data to interpret our model’s decision-making. We evaluate our models using experimental data, materials unseen in training, and altered cubic crystals, where we observe state-of-the-art performance and even greater advances in space group classification.
more » « less- NSF-PAR ID:
- 10477803
- Publisher / Repository:
- Nature Publishing Group
- Date Published:
- Journal Name:
- npj Computational Materials
- Volume:
- 9
- Issue:
- 1
- ISSN:
- 2057-3960
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
More Like this
-
more » « less
Abstract via Fourier transform of the augmented XRD patterns. At inference, these networks classify unknown samples by aggregating their predictions in a confidence-weighted sum. We show that such an integrated approach to phase identification provides enhanced accuracy by leveraging the benefits of each model’s input representation. Whereas networks trained on XRD patterns provide a reciprocal space representation and can effectively distinguish large diffraction peaks in multi-phase samples, networks trained on PDFs provide a real space representation and perform better when peaks with low intensity become important. These findings underscore the importance of using diverse input representations for machine learning models in materials science and point to new avenues for automating multi-modal characterization. -
more » « less
Abstract Machine learning (ML) has become a valuable tool to assist and improve materials characterization, enabling automated interpretation of experimental results with techniques such as X-ray diffraction (XRD) and electron microscopy. Because ML models are fast once trained, there is a key opportunity to bring interpretation in-line with experiments and make on-the-fly decisions to achieve optimal measurement effectiveness, which creates broad opportunities for rapid learning and information extraction from experiments. Here, we demonstrate such a capability with the development of autonomous and adaptive XRD. By coupling an ML algorithm with a physical diffractometer, this method integrates diffraction and analysis such that early experimental information is leveraged to steer measurements toward features that improve the confidence of a model trained to identify crystalline phases. We validate the effectiveness of an adaptive approach by showing that ML-driven XRD can accurately detect trace amounts of materials in multi-phase mixtures with short measurement times. The improved speed of phase detection also enables in situ identification of short-lived intermediate phases formed during solid-state reactions using a standard in-house diffractometer. Our findings showcase the advantages of in-line ML for materials characterization and point to the possibility of more general approaches for adaptive experimentation.
-
more » « less
Abstract Argumentation is fundamental to science education, both as a prominent feature of scientific reasoning and as an effective mode of learning—a perspective reflected in contemporary frameworks and standards. The successful implementation of argumentation in school science, however, requires a paradigm shift in science assessment from the measurement of knowledge and understanding to the measurement of performance and knowledge in use. Performance tasks requiring argumentation must capture the many ways students can construct and evaluate arguments in science, yet such tasks are both expensive and resource‐intensive to score. In this study we explore how machine learning text classification techniques can be applied to develop efficient, valid, and accurate constructed‐response measures of students' competency with written scientific argumentation that are aligned with a validated argumentation learning progression. Data come from 933 middle school students in the San Francisco Bay Area and are based on three sets of argumentation items in three different science contexts. The findings demonstrate that we have been able to develop computer scoring models that can achieve substantial to almost perfect agreement between human‐assigned and computer‐predicted scores. Model performance was slightly weaker for harder items targeting higher levels of the learning progression, largely due to the linguistic complexity of these responses and the sparsity of higher‐level responses in the training data set. Comparing the efficacy of different scoring approaches revealed that breaking down students' arguments into multiple components (e.g., the presence of an accurate claim or providing sufficient evidence), developing computer models for each component, and combining scores from these analytic components into a holistic score produced better results than holistic scoring approaches. However, this analytical approach was found to be differentially biased when scoring responses from English learners (EL) students as compared to responses from non‐EL students on some items. Differences in the severity between human and computer scores for EL between these approaches are explored, and potential sources of bias in automated scoring are discussed.
-
more » « less
Modern machine learning algorithms typically require large amounts of labeled training data to fit a reliable model. To minimize the cost of data collection, researchers often employ techniques such as crowdsourcing and web scraping. However, web data and human annotations are known to exhibit high margins of error, resulting in sizable amounts of incorrect labels. Poorly labeled training data can cause models to overfit to the noise distribution, crippling performance in real-world applications. In this work, we investigate the viability of using data augmentation in conjunction with semi-supervised learning to improve the label noise robustness of image classification models. We conduct several experiments using noisy variants of the CIFAR-10 image classification dataset to benchmark our method against existing algorithms. Experimental results show that our augmentative SSL approach improves upon the state-of-the-art.
-
more » « less
Abstract The rise of automation and machine learning (ML) in electron microscopy has the potential to revolutionize materials research through autonomous data collection and processing. A significant challenge lies in developing ML models that rapidly generalize to large data sets under varying experimental conditions. We address this by employing a cycle generative adversarial network (CycleGAN) with a reciprocal space discriminator, which augments simulated data with realistic spatial frequency information. This allows the CycleGAN to generate images nearly indistinguishable from real data and provide labels for ML applications. We showcase our approach by training a fully convolutional network (FCN) to identify single atom defects in a 4.5 million atom data set, collected using automated acquisition in an aberration-corrected scanning transmission electron microscope (STEM). Our method produces adaptable FCNs that can adjust to dynamically changing experimental variables with minimal intervention, marking a crucial step towards fully autonomous harnessing of microscopy big data.
