M Gastegger

wACSF-Weighted atom-centered symmetry functions as descriptors in machine learning potentials.

M Gastegger, L Schwiedrzik, M Bittermann, 2017, The Journal of chemical physics.

A deep neural network for molecular wave functions in quasi-atomic minimal basis representation.

Kristof T. Schütt, M Gastegger, A McSloy, 2020, The Journal of chemical physics.

SchNetPack: A Deep Learning Toolbox For Atomistic Systems.

K-R Müller, Kristof T. Schütt, M Gastegger, 2018, Journal of chemical theory and computation.