Towards Geometric Deep Learning IV: Chemical Precursors of GNNs

In the final post of the series, Michael Bronstein covers the role of chemistry and computational chemistry in developing mathematical concept that were further used in creating GNNs. For instance, the problem of patent offices when registering a new drug required a way to compare a new molecule with those in the existing database - starting from strings continuing with molecular fingerprints and finally arriving to the WL-test and its modern variants.