No. of Publications: 56
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Perspective on integrating machine learning into computational chemistry and materials science
Julia Westermayr, Michael Gastegger, Kristof T. Schütt, Reinhard J. Maurer, J. Chem. Phys. 154, 230903 (2021)
"As ML is becoming pervasive in electronic structure theory and molecular simulation, we provide an overview of how atomistic computational modeling is being transformed by the incorporation of ML approaches. From the perspective of the practitioner in the field, we assess how common workflows to predict structure, dynamics, and spectroscopy are affected by ML."
A deep neural network for molecular wave functions in quasi-atomic minimal basis representation
M. Gastegger, A. McSloy, M. Luya, K. T. Schütt, R. J. Maurer, J. Chem. Phys 153, 044123 (2020)