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