Message passing lets graph nodes exchange learned information and iteratively update their hidden states. After several rounds, each node represents information from its local neighborhood; pooling can combine node states to predict a property of the whole graph. section 7.3.2
This approach fits molecules, where atoms are nodes and bonds are edges, better than treating them as image grids or sequences. Its communication has a limit: information between distant nodes may require many rounds. Virtual edges can provide additional routes for messages. section 7.3.2
Reducing the cost of a message-passing step
Towers split each node’s wide representation into smaller parts. Each part performs a lightweight message-passing step, then a feedforward network mixes the results. In QM9, eight towers with 200-dimensional states yielded roughly a 2× speedup without meaningful accuracy loss. section 7.3.4








