Rupp, Matthias

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

Rupp, M., Tkatchenko, A., Müller, K.-R., & von Lilienfeld, O. A. (2012) · Physical Review Letters

Machine Learning in Materials ScienceAdvanced Chemical Physics Studies

Cited by 2,312

Quantum chemistry structures and properties of 134 kilo molecules

Ramakrishnan, R., Dral, P. O., Rupp, M., & von Lilienfeld, O. A. (2014) · Scientific Data

Advanced Chemical Physics StudiesComputational Drug Discovery Methods

Cited by 1,966

Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach

Ramakrishnan, R., Dral, P. O., Rupp, M., & von Lilienfeld, O. A. (2015) · Journal of Chemical Theory and Computation

Machine Learning in Materials ScienceAdvanced Chemical Physics Studies

Cited by 911

DOGS: Reaction-Driven de novo Design of Bioactive Compounds

Hartenfeller, M., Zettl, H., Walter, M., Rupp, M., Reisen, F., Proschak, E., Weggen, S., Stark, H., & Schneider, G. (2012) · PLoS Computational Biology

Computational Drug Discovery MethodsSynthesis and Characterization of Heterocyclic Compounds

Cited by 251