Publications of Matthias Rupp
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Journal Article (11)
Journal Article
M. Rupp: Unified representation of molecules and crystals for machine learning. and Machine Learning: Science and Technology 3 (4), 045017 (2022).
Journal Article
M.F. Langer, A. Goeßmann and M. Rupp: Representations of molecules and materials for interpolation of quantum-mechanical simulations via machine learning. npj Computational Materials 8, 41 (2022).
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C.A. Sutton, , L.M. Ghiringhelli, M. Rupp, and M. Scheffler: Identifying domains of applicability of machine learning models for materials science. Nature Communications 11, 4428 (2020).
Journal Article
M. Rupp, and : Chemical diversity in molecular orbital energy predictions with kernel ridge regression. , , The Journal of Chemical Physics 150 (20), 204121 (2019).
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M. Rupp, , , , , , and : Machine-learned multi-system surrogate models for materials prediction. , npj Computational Materials 5, 51 (2019).
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M. Rupp, and : Understanding machine-learned density functionals. , , , , , , International Journal of Quantum Chemistry 116 (11), 819–833 (2016).
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M. Rupp, and : Machine Learning for Quantum Mechanical Properties of Atoms in Molecules. The Journal of Physical Chemistry Letters 6 (16), 3309–3313 (2015).
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M. Rupp: Special issue on machine learning and quantum mechanics. International Journal of Quantum Chemistry 115 (16), 1003–1004 (2015).
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M. Rupp: Machine learning for quantum mechanics in a nutshell. International Journal of Quantum Chemistry 115 (16), 1058–1073 (2015).
Journal Article
M. Rupp, and : Nonlinear gradient denoising: Finding accurate extrema from inaccurate functional derivatives. , International Journal of Quantum Chemistry 115 (16), 1102–1114 (2015).
Talk (36)
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