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Automatic Identification of Chemical Moieties

Jonas Lederer
Michael Gastegger
Kristof T. Schütt
Michael Kampffmeyer
Klaus-Robert Müller
Oliver T. Unke

August 30, 2023

In recent years, the prediction of quantum mechanical observables with machine learning methods has become increasingly popular. Message-passing neural networks (MPNNs) solve this task by constructing atomic representations, from which the properties of interest are predicted. Here, we introduce a method to automatically identify chemical moieties (molecular building blocks) from such representations, enabling a variety of applications beyond property prediction, which otherwise rely on expert knowledge. The required representation can either be provided by a pretrained MPNN, or be learned from scratch using only structural information. Beyond the data-driven design of molecular fingerprints, the versatility of our approach is demonstrated by enabling the selection of representative entries in chemical databases, the automatic construction of coarse-grained force fields, as well as the identification of reaction coordinates.