title: High-speed classification of coherent X-ray diffraction patterns on the K computer for high-resolution single biomolecule imaging.
abstract: Single-particle coherent X-ray diffraction imaging using an X-ray free-electron laser has the potential to reveal the three-dimensional structure of a biological supra-molecule at sub-nanometer resolution. In order to realise this method, it is necessary to analyze as many as 1 × 10(6) noisy X-ray diffraction patterns, each for an unknown random target orientation. To cope with the severe quantum noise, patterns need to be classified according to their similarities and average similar patterns to improve the signal-to-noise ratio. A high-speed scalable scheme has been developed to carry out classification on the K computer, a 10PFLOPS supercomputer at RIKEN Advanced Institute for Computational Science. It is designed to work on the real-time basis with the experimental diffraction pattern collection at the X-ray free-electron laser facility SACLA so that the result of classification can be feedback for optimizing experimental parameters during the experiment. The present status of our effort developing the system and also a result of application to a set of simulated diffraction patterns is reported. About 1 × 10(6) diffraction patterns were successfully classificatied by running 255 separate 1 h jobs in 385-node mode.
authors.affiliation: RIKEN SPring-8 Center, 1-1-1 Kouto, Sayo-cho, Sayo-gun, Hyogo 679-5148, Japan.
authors.forename: Atsushi
authors.initials: A
authors.lastname: Tokuhisa
authors.forename: Junya
authors.initials: J
authors.lastname: Arai
authors.forename: Yasumasa
authors.initials: Y
authors.lastname: Joti
authors.forename: Yoshiyuki
authors.initials: Y
authors.lastname: Ohno
authors.forename: Toyohisa
authors.initials: T
authors.lastname: Kameyama
authors.forename: Keiji
authors.initials: K
authors.lastname: Yamamoto
authors.forename: Masayuki
authors.initials: M
authors.lastname: Hatanaka
authors.forename: Balazs
authors.initials: B
authors.lastname: Gerofi
authors.forename: Akio
authors.initials: A
authors.lastname: Shimada
authors.forename: Motoyoshi
authors.initials: M
authors.lastname: Kurokawa
authors.forename: Fumiyoshi
authors.initials: F
authors.lastname: Shoji
authors.forename: Kensuke
authors.initials: K
authors.lastname: Okada
authors.forename: Takashi
authors.initials: T
authors.lastname: Sugimoto
authors.forename: Mitsuhiro
authors.initials: M
authors.lastname: Yamaga
authors.forename: Ryotaro
authors.initials: R
authors.lastname: Tanaka
authors.forename: Mitsuo
authors.initials: M
authors.lastname: Yokokawa
authors.forename: Atsushi
authors.initials: A
authors.lastname: Hori
authors.forename: Yutaka
authors.initials: Y
authors.lastname: Ishikawa
authors.forename: Takaki
authors.initials: T
authors.lastname: Hatsui
authors.forename: Nobuhiro
authors.initials: N
authors.lastname: Go
mesh_terms: D059629:Signal-To-Noise Ratio; D014961:X-Ray Diffraction / Q000379:methods*
keywords: K computer; X-ray free-electron laser; big-data analysis; classification of diffraction patterns; single-particle coherent diffraction imaging