Have a personal or library account? Click to login
Machine Learning Applied for Spectra Classification in X-ray Free Electorn Laser Sciences Cover

Machine Learning Applied for Spectra Classification in X-ray Free Electorn Laser Sciences

By: Yue Sun and  Sandor Brockhauser  
Open Access
|Aug 2022

References

  1. Basham, M, Filik, J, Wharmby, MT, Chang, PC, El Kassaby, B, Gerring, M, Aishima, J, Levik, K, Pulford, BC, Sikharulidze, I and Sneddon, D. 2015. Data analysis workbench (DAWN). Journal of synchrotron radiation, 22(3): 853858. DOI: 10.1107/S1600577515002283
  2. Bernstein, HJ, Förster, A, Bhowmick, A, Brewster, AS, Brockhauser, S, Gelisio, L, Hall, DR, Leonarski, F, Mariani, V, Santoni, G and Vonrhein, C. 2020. Gold Standard for macromolecular crystallography diffraction data. IUCrJ, 7(5). DOI: 10.1107/S2052252520008672
  3. Bishop, CM. 2006. Pattern Recognition and Machine Learning. Springer.
  4. Brockhauser, S, Ravelli, RB and McCarthy, AA. 2013. The use of a mini-κ goniometer head in macromolecular crystallography diffraction experiments. Acta Crystallographica Section D: Biological Crystallography, 69(7): 12411251. DOI: 10.1107/S0907444913003880
  5. Brockhauser, S, Svensson, O, Bowler, MW, Nanao, M, Gordon, E, Leal, RM, Popov, A, Gerring, M, McCarthy, AA and Gotz, A. 2012. The use of workflows in the design and implementation of complex experiments in macromolecular crystallography. Acta Crystallographica Section D: Biological Crystallography, 68(8): 975984. DOI: 10.1107/S090744491201863X
  6. Decking, W, Abeghyan, S, Abramian, P, Abramsky, A, Aguirre, A, Albrecht, C, Alou, P, Altarelli, M, Altmann, P, Amyan, K, Anashin, V, Apostolov, E, Appel, K, Auguste, D, Ayvazyan, V, Baark, S, Babies, F, Baboi, N, Bak, P and Zybin, D. 2020. A MHz-repetition-rate hard X-ray free-electron laser driven by a superconducting linear accelerator. Nature Photonics, 14: 17. DOI: 10.1038/s41566-020-0607-z
  7. Deng, L and Yu, D. 2014. “Deep Learning: Methods and Applications” (PDF). Foundations and Trends in Signal Processing. 7(3–4): 1199. DOI: 10.1561/2000000039
  8. Donath, T, Rissi, M and Billich, H. 2013. Meeting report: workshop on beamline integration and data formatting. Synchrotron Radiation News, 26(5): 3435. DOI: 10.1080/08940886.2013.832589
  9. Duchi, J, Hazan, E and Singer, Y. 2011. Adaptive subgradient methods for online learning and stochastic optimization. Journal of machine learning research, 12(7).
  10. Edelen, A, Mayes, C, Bowring, D, Ratner, D, Adelmann, A, Ischebeck, R, Snuverink, J, Agapov, I, Kammering, R, Edelen, J and Bazarov, I. 2018. Opportunities in machine learning for particle accelerators. arXiv preprint arXiv:1811.03172.
  11. Fangohr, H, Beg, M, Bondar, V, Aplin, S, Barty, A, Kuhn, M, Mariani, V and Kluyver, T. 2017. Data analysis support in Karabo at European XFEL. DOI: 10.18429/JACoW-ICALEPCS2017-TUCPA01
  12. Filik, J, Ashton, AW, Chang, PCY, Chater, PA, Day, SJ, Drakopoulos, M, Gerring, MW, Hart, ML, Magdysyuk, OV, Michalik, S and Smith, A. 2017. Processing two-dimensional X-ray diffraction and small-angle scattering data in DAWN 2. Journal of applied crystallography, 50(3): 959966. DOI: 10.1107/S1600576717004708
  13. Galler, A, Gawelda, W, Biednov, M, Bomer, C, Britz, A, Brockhauser, S, Choi, TK, Diez, M, Frankenberger, P, French, M and Görries, D. 2019. Scientific instrument Femtosecond X-ray Experiments (FXE): instrumentation and baseline experimental capabilities. Journal of synchrotron radiation, 26(5). DOI: 10.1107/S1600577519006647
  14. Ghosh, K, Stuke, A, Todorović, M, Jørgensen, PB, Schmidt, MN, Vehtari, A and Rinke, P. 2019. Deep Learning Spectroscopy: Neural Networks for Molecular Excitation Spectra. Advanced Science, 6: 1801367. DOI: 10.1002/advs.201801367
  15. Han, J and Moraga, C. June 1995. The influence of the sigmoid function parameters on the speed of backpropagation learning. In International Workshop on Artificial Neural Networks (pp. 195201). Berlin, Heidelberg: Springer. ISBN 978-3-540-59497-0.
  16. He, K, Zhang, X, Ren, S and Sun, J. 2016. Deep residual learning for image recognition. In Proceedings of the IEEE conference on computer vision and pattern recognition (pp. 770778).
  17. Hester, J. 2016. A Robust, Format-Agnostic Scientific Data Transfer Framework. Data Science Journal, 15: 12. DOI: 10.5334/dsj-2016-012
  18. Hinton, G, Srivastava, N and Swersky, K. 2012. Neural networks for machine learning lecture 6a overview of mini-batch gradient descent. Cited on, 14(8).
  19. Hochreiter, S and Schmidhuber, J. 1997. Long short-term memory. Neural computation, 9(8): 17351780
  20. Kingma, DP and Ba, J. 2014. Adam: A method for stochastic optimization. arXiv preprint arXiv:1412.6980.
  21. Könnecke, M, Akeroyd, FA, Bernstein, HJ, Brewster, AS, Campbell, SI, Clausen, B, Cottrell, S, Hoffmann, JU, Jemian, PR, Männicke, D and Osborn, R. 2015. The NeXus data format. Journal of applied crystallography, 48(1): 301305. DOI: 10.1107/S1600576714027575
  22. Kulin, M, Kazaz, T, Moerman, I and De Poorter, E. 2018. End-to-end learning from spectrum data: A deep learning approach for wireless signal identification in spectrum monitoring applications. IEEE Access, 6: 1848418501. DOI: 10.1109/ACCESS.2018.2818794
  23. Kuster, M, Boukhelef, D, Donato, M, Dambietz, JS, Hauf, S, Maia, L, Raab, N, Szuba, J, Turcato, M, Wrona, K and Youngman, C. 2014. Detectors and calibration concept for the European XFEL. Synchrotron radiation news, 27(4): 3538. DOI: 10.1080/08940886.2014.930809
  24. Le Guyader, L, Döring, F, Rösner, B, Eschenlohr, A, Beye, M, Agarwal, N, Broers, C, Carley, R, Delitz, JT, Gerasimova, N and Gort, R. 2020. Beam-splitting off-axis zone plate for time-resolved X-ray absorption spectroscopy at the SCS instrument. In European XFEL Users’ Meeting 2020 (No. POSTER-2020-010).
  25. LeCun, Y, Bengio, Y and Hinton, G. 2015. Deep learning. Nature, 521(7553): 436444. DOI: 10.1038/nature14539
  26. Matsumoto, M and Nishimura, T. 1998. Mersenne twister: a 623-dimensionally equidistributed uniform pseudo-random number generator. ACM Transactions on Modeling and Computer Simulation (TOMACS), 8(1): 330.
  27. Mercurio, G, Broers, C, Carley, R, Delitz, JT, Gerasimova, N, Le Guyarder, L, Mercadier, L, Reich, A, Schlappa, J, Teichmann, M and Yaroslavtsev, A. September 2019. First commissioning results of the KB mirrors at the SCS instrument of the European XFEL. In Advances in Metrology for X-Ray and EUV Optics VIII (Vol. 11109, p. 111090F). International Society for Optics and Photonics. DOI: 10.1117/12.2530725
  28. Mohri, M, Rostamizadeh, A and Talwalkar, A. 2018. Foundations of machine learning. MIT press.
  29. Nair, V and Hinton, GE. January 2010. Rectified linear units improve restricted boltzmann machines. In ICML.
  30. Nakatsutsumi, M, Tschentscher, T, Cowan, T, Ferrari, A, Schlenvoigt, HP, Appel, K, Strempfer, J and Zimmermann, MV. 2014. Scientific Instrument High Energy Density Physics (HED).
  31. Namin, AH, Leboeuf, K, Muscedere, R, Wu, H and Ahmadi, M. May 2009. Efficient hardware implementation of the hyperbolic tangent sigmoid function. In 2009 IEEE International Symposium on Circuits and Systems (pp. 21172120). IEEE.
  32. Pennicard, D, Smoljanin, S, Pithan, F, Sarajlic, M, Rothkirch, A, Yu, Y, Liermann, HP, Morgenroth, W, Winkler, B, Jenei, Z and Stawitz, H. 2018. LAMBDA 2M GaAs—A multi-megapixel hard X-ray detector for synchrotrons. Journal of Instrumentation, 13(01): C01026. DOI: 10.1088/1748-0221/13/01/C01026
  33. Ramsundar, B and Zadeh, RB. 2018. TensorFlow for deep learning: from linear regression to reinforcement learning. “O’Reilly Media, Inc.”.
  34. RDA COVID-19 Working Group. 2020. Recommendations and guidelines on data sharing. Research Data Alliance, 10. DOI: 10.15497/rda00052
  35. Ruder, S. 2016. An overview of gradient descent optimization algorithms. arXiv preprint arXiv:1609.04747.
  36. Singh, S. 2001. Quantifying structural time varying changes in helical data. Neural Computing & Applications, 10(2): 148154.
  37. Suganya, S and Charles, EYA. September 2019. Speech Emotion Recognition Using Deep Learning on audio recordings. In 2019 19th International Conference on Advances in ICT for Emerging Regions (ICTer), 250: 16. IEEE. DOI: 10.1109/ICTer48817.2019.9023737
  38. Tschentscher, T, Bressler, C, Gruenert, J, Madsen, A, Mancuso, A, Meyer, M, Scherz, A, Sinn, H and Zastrau, U. 2017. Photon Beam Transport and Scientific Instruments at the European XFEL. Applied Sciences, 7: 592. DOI: 10.3390/app7060592
  39. Vaswani, A, Shazeer, N, Parmar, N, Uszkoreit, J, Jones, L, Gomez, AN, Kaiser, L and Polosukhin, I. 2017. Attention is all you need. arXiv preprint arXiv:1706.03762.
  40. Wilkinson, MD, Dumontier, M, Aalbersberg, IJ, Appleton, G, Axton, M, Baak, A, Blomberg, N, Boiten, JW, da Silva Santos, LB, Bourne, PE and Bouwman, J. 2016. The FAIR Guiding Principles for scientific data management and stewardship. Scientific data, 3(1): 19. DOI: 10.1038/sdata.2016.18
  41. Yang, J, Xu, J, Zhang, X, Wu, C, Lin, T and Ying, Y. 2019. Deep learning for vibrational spectral analysis: Recent progress and a practical guide. Analytica Chimica Acta, 1081: 617. DOI: 10.1016/j.aca.2019.06.012
  42. Zalden, P, Quirin, F, Schumacher, M, Siegel, J, Wei, S, Koc, A, Nicoul, M, Trigo, M, Andreasson, P, Enquist, H, Shu, MJ, Pardini, T, Chollet, M, Zhu, D, Lemke, H, Ronneberger, I, Larsson, J, Lindenberg, AM, Fischer, HE, Hau-Riege, S, Reis, DA, Mazzarello, R, Wuttig, M and Sokolowski-Tinten, K. 2019. ‘Femtosecond x-ray diffraction reveals a liquid–liquid phase transition in phase-change materials’, Science, 364(6445): 10621067. DOI: 10.1126/science.aaw1773
  43. Zeiler, MD. 2012. ADADELTA: An adaptive learning rate method. arXiv 2012. arXiv preprint arXiv:1212.5701, 1212.
Language: English
Submitted on: Dec 28, 2020
|
Accepted on: Apr 11, 2022
|
Published on: Aug 9, 2022
Published by: Ubiquity Press
In partnership with: Paradigm Publishing Services
Publication frequency: 1 issue per year

© 2022 Yue Sun, Sandor Brockhauser, published by Ubiquity Press
This work is licensed under the Creative Commons Attribution 4.0 License.