Leveraging Uncertainty in Machine Learning Accelerates Biological Discovery and Design

Abstract

© 2020 The Author(s) A machine learning algorithm that also reports its certainty about a prediction can help a researcher design new experiments. Algorithms called Gaussian processes trained with modern data can make accurate predictions with informative uncertainty. We leverage this approach to find nanomolar kinase binders, Mycobacterium tuberculosis inhibitors, mutations that enhance protein fluorescence, and genes important for cell development.