Message-passing neural network (MPNN) for molecular ...
Aug 16, 2021 In this tutorial, we will implement a type of graph neural network (GNN) known as _ message passing neural network_ (MPNN) to predict graph properties. Specifically, we will implement an MPNN to predict a molecular property known as blood-brain barrier permeability (BBBP). Motivation: as molecules are naturally represented as an undirected ...
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