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Unsupervised learning approaches to characterize heterogeneous samples using X-ray single particle imaging by Zhuang, Yulong; Awel, Salah; Barty, Anton; Bean, Richard; Bielecki, Johan; Bergemann, Martin; Daurer, Benedikt J.; Ekeberg, Tomas; Estillore, Armando D.; Fangohr, Hans; Giewekemeyer, Klaus; Hunter, Mark S.; Karnevskiy, Mikhail; Kirian, Richard A.; Kirkwood, Henry; Kim, Yoonhee; Koliyadu, Jayanath; Lange, Holger; Letrun, Romain; Lübke, Jannik; Mall, Abhishek; Michelat, Thomas; Morgan, Andrew J.; Roth, Nils; Samanta, Amit K.; Sato, Tokushi; Shen, Zhou; Sikorski, Marcin; Schulz, Florian; Spence, John C. H.; Vagovic, Patrik; Wollweber, Tamme; Worbs, Lena; Xavier, P. Lourdu; Yefanov, Oleksandr; Maia, Filipe R. N. C.; Horke, Daniel A.; Küpper, Jochen; Loh, N. Duane; Mancuso, Adrian P.; Chapman, Henry N.; Ayyer, Kartik is a scholarly article available to read on EtoBox.

What is Unsupervised learning approaches to characterize heterogeneous samples using X-ray single particle imaging about?

One of the outstanding analytical problems in X-ray single particle imaging (SPI) is the classification of structural heterogeneity, which is especially difficult given the low signal-to-noise ratios of individual patterns and that even identical objects can yield patterns that vary greatly when orientation is taken into consideration. We propose two methods which explicitly account for this orientation-induced variation and can robustly determine the structural landscape of a sample ensemble. The first, termed common-line principal component analysis (PCA) provides a rough classification which is essentially parameter-free and can be run automatically on any SPI dataset. The second method, utilizing variation auto-encoders (VAEs) can generate 3D structures of the objects at any point in the structural landscape. We implement both these methods in combination with the noise-tolerant expand-maximize-compress (EMC) algorithm and demonstrate its utility by applying it to an experimental dataset from gold nanoparticles with only a few thousand photons per pattern and recover both discrete structural classes as well as continuous deformations. These developments diverge from previous ap

Author

Zhuang, Yulong; Awel, Salah; Barty, Anton; Bean, Richard; Bielecki, Johan; Bergemann, Martin; Daurer, Benedikt J.; Ekeberg, Tomas; Estillore, Armando D.; Fangohr, Hans; Giewekemeyer, Klaus; Hunter, Mark S.; Karnevskiy, Mikhail; Kirian, Richard A.; Kirkwood, Henry; Kim, Yoonhee; Koliyadu, Jayanath; Lange, Holger; Letrun, Romain; Lübke, Jannik; Mall, Abhishek; Michelat, Thomas; Morgan, Andrew J.; Roth, Nils; Samanta, Amit K.; Sato, Tokushi; Shen, Zhou; Sikorski, Marcin; Schulz, Florian; Spence, John C. H.; Vagovic, Patrik; Wollweber, Tamme; Worbs, Lena; Xavier, P. Lourdu; Yefanov, Oleksandr; Maia, Filipe R. N. C.; Horke, Daniel A.; Küpper, Jochen; Loh, N. Duane; Mancuso, Adrian P.; Chapman, Henry N.; Ayyer, Kartik

Published

2021

Language

EN