Graph networks for molecular design

Published in Mach. Learn.: Sci. Technol., 2020

Recommended citation: Mercado, Rocío et al. (2020). "Graph networks for molecular design." Mach. Learn.: Sci. Technol. link

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This work introduces GraphINVENT, a platform developed for graph-based molecular design using graph neural networks (GNNs). GraphINVENT uses a tiered deep neural network architecture to probabilistically generate new molecules a single bond at a time.

Recommended citation: Mercado, Rocío et al. (2020). “Graph networks for molecular design.” Mach. Learn.: Sci. Technol.