Physical Pooling Functions in Graph Neural Networks for Molecular Property Prediction

no code implementations • 27 Jul 2022 • Artur M. Schweidtmann, Jan G. Rittig, Jana M. Weber, Martin Grohe, Manuel Dahmen, Kai Leonhard, Alexander Mitsos

We recommend using sum pooling for the prediction of properties that depend on molecular size and compare pooling functions for properties that are molecular size-independent.

Molecular Property Prediction Property Prediction