Exploring graph traversal algorithms in graph-based molecular generation

link

Here we explore the impact of different graph traversal algorithms on molecular graph generation. We do this by training a graph-based deep molecular generative model to build structures using a node order determined via either a breadth- or depth-first search algorithm.

Recommended citation: Mercado, Rocío et al. (2021) “Exploring graph traversal algorithms in graph-based molecular generation.” ChemRxiv.