Researcher
Matthias Rupp
Fritz-Haber-Institut der Max-Planck-Gesellschaft
Statistics
33 papers found
Papers authored by Matthias Rupp
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Matthias Rupp
Unified representation of molecules and crystals for machine learning
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Machine learning for quantum mechanics in a nutshell
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Special issue on machine learning and quantum mechanics
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Raghunathan Ramakrishnan,
O. Anatole von Lilienfeld,
O. Anatole von Lilienfeld
Machine Learning for Quantum Mechanical Properties of Atoms in Molecules
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Matthias Rupp ,
O. Anatole von Lilienfeld,
O. Anatole von Lilienfeld
Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach
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Matthias R. Bauer ,
Rainer Wilcken,
Andreas Lange,
Michael Reutlinger,
Frank M. Boeckler,
Frank M. Böckler,
Gisbert Schneider
Machine Learning Estimates of Natural Product Conformational Energies
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Vivekanand Gobre,
Alvaro Vazquez-Mayagoitia,
Katja Hansen,
Alexandre Tkatchenko,
Klaus-Robert Mueller,
Klaus-Robert Müller,
O. Anatole von Lilienfeld
Machine Learning of Molecular Electronic Properties in Chemical Compound Space
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Katja Hansen,
Leo Blooston,
Klaus-Robert Müller,
Kieron Burke
Orbital-free bond breaking via machine learning
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Alexandre Tkatchenko,
Klaus-Robert Müller,
O. Anatole von Lilienfeld
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Multi-task learning for pKa prediction
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Felix Reisen,
Ewgenij Proschak,
Sascha Weggen,
Holger Stark,
Gisbert Schneider
DOGS: Reaction-Driven de novo Design of Bioactive Compounds
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Klaus-Robert Müller,
Graeme Henkelman
Optimizing transition states via kernel-based machine learning
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Katja Hansen,
Klaus-Robert Müller,
Kieron Burke
Finding Density Functionals with Machine Learning
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Alexandre Tkatchenko,
Klaus-Robert Müller,
O. Anatole von Lilienfeld
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
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