# Augmenting x-ray single particle imaging reconstruction with self-supervised machine learning

arXiv: https://arxiv.org/abs/2311.16652 · HTML: https://mlsanity.com/paper/2311.16652/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 12 of its 44 references that are in the map.
- First posted on arXiv 28 Nov 2023.

## Builds on (most cited first, 12 of 12)

- [Deep Residual Learning for Image Recognition](https://mlsanity.com/paper/1512.03385/) (2015)
- [Implicit Neural Representations with Periodic Activation Functions](https://mlsanity.com/paper/2006.09661/) (2020)
- [On the Continuity of Rotation Representations in Neural Networks](https://mlsanity.com/paper/1812.07035/) (2018)
- [Accelerating 3D Deep Learning with PyTorch3D](https://mlsanity.com/paper/2007.08501/) (2020)
- [General E(2)-Equivariant Steerable CNNs](https://mlsanity.com/paper/1911.08251/) (2019)
- [CryoAI: Amortized Inference of Poses for Ab Initio Reconstruction of 3D Molecular Volumes from Real Cryo-EM Images](https://mlsanity.com/paper/2203.08138/) (2022)
- [Deep Generative Modeling for Volume Reconstruction in Cryo-Electron Microscopy](https://mlsanity.com/paper/2201.02867/) (2022)
- [AutoPhaseNN: Unsupervised Physics-aware Deep Learning of 3D Nanoscale Bragg Coherent Diffraction Imaging](https://mlsanity.com/paper/2109.14053/) (2021)
- [Image to Sphere: Learning Equivariant Features for Efficient Pose Prediction](https://mlsanity.com/paper/2302.13926/) (2023)
- [Three-dimensional Coherent X-ray Diffraction Imaging via Deep Convolutional Neural Networks](https://mlsanity.com/paper/2103.00001/) (2021)
- [Scaling and Acceleration of Three-dimensional Structure Determination for Single-Particle Imaging Experiments with SpiniFEL](https://mlsanity.com/paper/2109.05339/) (2021)
- [SpeckleNN: A unified embedding for real-time speckle pattern classification in X-ray single-particle imaging with limited labeled examples](https://mlsanity.com/paper/2302.06895/) (2023)

## Abstract (arXiv)

The development of X-ray Free Electron Lasers (XFELs) has opened numerous opportunities to probe atomic structure and ultrafast dynamics of various materials. Single Particle Imaging (SPI) with XFELs enables the investigation of biological particles in their natural physiological states with unparalleled temporal resolution, while circumventing the need for cryogenic conditions or crystallization. However, reconstructing real-space structures from reciprocal-space x-ray diffraction data is highly challenging due to the absence of phase and orientation information, which is further complicated by weak scattering signals and considerable fluctuations in the number of photons per pulse. In this work, we present an end-to-end, self-supervised machine learning approach to recover particle orientations and estimate reciprocal space intensities from diffraction images only. Our method demonstrates great robustness under demanding experimental conditions with significantly enhanced reconstruction capabilities compared with conventional algorithms, and signifies a paradigm shift in SPI as currently practiced at XFELs.