1.6k citations · 5.7k across the 27 of their papers we have counts for
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physics.chem-ph2019★ 19 cited
Unifying machine learning and quantum chemistry -- a deep neural network for molecular wavefunctions
K. T. Schütt, M. Gastegger, A. Tkatchenko +2
Machine learning advances chemistry and materials science by enabling large-scale exploration of chemical space based on quantum chemical calculations. While these models supply fa…
stat.ML2019★ 79 cited
Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules
Niklas W. A. Gebauer, Michael Gastegger, Kristof T. Schütt
Deep learning has proven to yield fast and accurate predictions of quantum-chemical properties to accelerate the discovery of novel molecules and materials. As an exhaustive explor…