The use of advanced, including in situ and operando, microscopy and spectroscopy techniques has enabled detailed characterization of battery materials during synthesis and cycling. Data-driven approaches, especially guided by computational spectroscopy, enable robust and accelerated information extraction from such microscopy and spectroscopy data. In this talk, we discuss the featurization of x-ray absorption near edge structure (XANES) for extraction of local structure and electronic properties in NMC battery cathode materials [1], and the extension thereof towards the detection of antisite defect and oxygen vacancy from multimodal EELS/XANES. We also discuss the use of data-driven approaches to accelerate the acquisition [2] and analysis [3] of XANES mapping data. Finally, we discuss the use of AI to extract relevant labeled microscopy and spectroscopy data from scientific literature [4], and recent extensions involving the use of large language models and multi-model contrastive learning.[1] Y. Chen, C. Chen, I. Hwang, M. J. Davis, W. Yang, C.J. Sun, G. Lee, D. McReynolds, D. Allan, J. M. Arias, S. P. Ong, and M. K. Y. Chan, “Robust Machine Learning Inference from X-ray Absorption Near Edge Spectra through Featurization,” Chemistry of Materials, 36, 5, 2304–2313 (2024).[2] S. Tetef, A. Pattammattel, Y. S. Chu, M. K. Y. Chan#, G. T. Seidler, “Accelerating nano-XANES imaging via feature selection,” Digital Discovery 3(1), 201-209 (2024).[3] S. Tetef, A. Pattammattel, Y. S. Chu, M. K. Y. Chan#, G. T. Seidler, “Manifold Projection Image Segmentation for Nano-XANES Imaging,” APL Machine Learning 1, 046119 (2023).[4] E. Schwenker, W. Jiang, T. Spreadbury, N. Ferrier, O. Cossairt, M. K. Y. Chan, “EXSCLAIM! -- Harnessing materials science literature for labeled microscopy datasets,” Patterns 4, 100843 (2023).Corresponding author information
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