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Discovering Molecular Functional Groups Using Graph Convolutional Neural Networks

By Phillip Pope and others
Functional groups (FGs) serve as a foundation for analyzing chemical properties of organic molecules. Automatic discovery of FGs will impact various fields of research, including medicinal chemistry, by reducing the amount of lab experiments required for discovery or synthesis of new molecules. Here, we investigate methods based on graph convolutional... Show more
December 6, 2018
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