DASH properties: Estimating atomic and molecular properties from a dynamic attention-based substructure hierarchy

Recently, we presented a method to assign atomic partial charges based on the DASH (dynamic attention-based substructure hierarchy) tree with high efficiency and quantum mechanical (QM)-like accuracy. In addition, the approach can be considered “rule based”—where the rules are derived from the attention values of a graph neural network—and thus, each assignment is fully explainable by visualizing the underlying molecular substructures. In this work, we demonstrate that these hierarchically sorted substructures capture the key features of the local environment of an atom and allow us to predict different atomic properties with high accuracy without building a new DASH tree for each property. The fast prediction of atomic properties in molecules with the DASH tree can, for example, be used as an efficient way to generate feature vectors for machine learning without the need for expensive QM calculations. The final DASH tree with the different atomic properties as well as the complete dataset with wave functions is made freely available.