Papers › Classification of crystallization outcomes using deep convolutional neural networks

Classification of crystallization outcomes using deep convolutional neural networks

27 Mar 2018arXiv:1803.10342archive 2025-07-28

Andrew E. Bruno, Patrick Charbonneau, Janet Newman, Edward H. Snell, David R. So, Vincent Vanhoucke, Christopher J. Watkins, Shawn Williams, Julie Wilson

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 screening and the systematic analysis of crystallization experiments, this approach opens the door to both industrial and fundamental research applications.

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