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New technologies have led to vast troves of large and complex data sets across many scientific domains and industries. People routinely use machine learning techniques not only to process, visualize, and make predictions from these big data, but also to make data-driven discoveries. These discoveries are often made using interpretable machine learning, or machine learning models and techniques that yield human-understandable insights. In this article, we discuss and review the field of interpretable machine learning, focusing especially on the techniques, as they are often employed to generate new knowledge or make discoveries from large data sets. We outline the types of discoveries that can be made using interpretable machine learning in both supervised and unsupervised settings. Additionally, we focus on the grand challenge of how to validate these discoveries in a data-driven manner, which promotes trust in machine learning systems and reproducibility in science. We discuss validation both from a practical perspective, reviewing approaches based on data-splitting and stability, as well as from a theoretical perspective, reviewing statistical results on model selection consistency and uncertainty quantification via statistical inference. Finally, we conclude byhighlighting open challenges in using interpretable machine learning techniques to make discoveries, including gaps between theory and practice for validating data-driven discoveries.
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Materials characterization: Can artificial intelligence be used to address reproducibility challenges?
Material characterization techniques are widely used to characterize the physical and chemical properties of materials at the nanoscale and, thus, play central roles in material scientific discoveries. However, the large and complex datasets generated by these techniques often require significant human effort to interpret and extract meaningful physicochemical insights. Artificial intelligence (AI) techniques such as machine learning (ML) have the potential to improve the efficiency and accuracy of surface analysis by automating data analysis and interpretation. In this perspective paper, we review the current role of AI in surface analysis and discuss its future potential to accelerate discoveries in surface science, materials science, and interface science. We highlight several applications where AI has already been used to analyze surface analysis data, including the identification of crystal structures from XRD data, analysis of XPS spectra for surface composition, and the interpretation of TEM and SEM images for particle morphology and size. We also discuss the challenges and opportunities associated with the integration of AI into surface analysis workflows. These include the need for large and diverse datasets for training ML models, the importance of feature selection and representation, and the potential for ML to enable new insights and discoveries by identifying patterns and relationships in complex datasets. Most importantly, AI analyzed data must not just find the best mathematical description of the data, but it must find the most physical and chemically meaningful results. In addition, the need for reproducibility in scientific research has become increasingly important in recent years. The advancement of AI, including both conventional and the increasing popular deep learning, is showing promise in addressing those challenges by enabling the execution and verification of scientific progress. By training models on large experimental datasets and providing automated analysis and data interpretation, AI can help to ensure that scientific results are reproducible and reliable. Although integration of knowledge and AI models must be considered for the transparency and interpretability of models, the incorporation of AI into the data collection and processing workflow will significantly enhance the efficiency and accuracy of various surface analysis techniques and deepen our understanding at an accelerated pace.
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- Award ID(s):
- 2213494
- PAR ID:
- 10621556
- Publisher / Repository:
- Journal of Vacuum Science and Technology
- Date Published:
- Journal Name:
- Journal of Vacuum Science & Technology A
- Volume:
- 41
- Issue:
- 6
- ISSN:
- 0734-2101
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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- Free Publicly Accessible Full Text
-
Accepted Manuscript1.0
- Journal Article:
- https://doi.org/10.1116/6.0002809
