Google Research

Classification of crystallization outcomes using deep convolutional neural networks

  • Andrew E. Bruno
  • Patrick Charbonneau
  • Janet Newman
  • Edward H. Snell
  • David Richard So
  • Vincent Vanhoucke
  • Christopher J. Watkins
  • Shawn Williams
  • Julie Wilson
PLOS One (2018)

Abstract

The Machine Recognition of Crystallization Outcomes (MARCO) initiative has assembled roughly half a million annotated images of macromolecular crystallization experiments from various sources and setups. Here, state-of-the-art machine learning algorithms are trained and tested on different parts of this data set. We find that more than 94% of the test images can be correctly labeled, irrespective of their experimental origin. Because crystal recognition is key to high-density sampling and the systematic analysis of crystallization experiments, this approach opens the door to both industrial and fundamental research applications.

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