662 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- ETH ZurichCH4 papers
- Korea UniversityKR3 papers
- Technische Universität BerlinDE3 papers
- Fritz Haber Institute of the Max Planck SocietyDE2 papers
- University of California, IrvineUS2 papers
- Argonne Leadership Computing Facility1 paper
- Argonne National LaboratoryUS1 paper
- Laboratory for Solid State PhysicsCH1 paper
- Pohang University of Science and TechnologyKR1 paper
- University of BaselCH1 paper
- University of BristolGB1 paper
- University of ZurichCH1 paper
Showing physics.chem-phShow all
2 papers · 1 filter
physics.chem-ph2013★ 140 cited
Orbital-free Bond Breaking via Machine Learning
John C. Snyder, Matthias Rupp, Katja Hansen +3
Machine learning is used to approximate the kinetic energy of one dimensional diatomics as a functional of the electron density. The functional can accurately dissociate a diatomic…
physics.chem-ph2013★ 635 cited
Machine Learning of Molecular Electronic Properties in Chemical Compound Space
Grégoire Montavon, Matthias Rupp, Vivekanand Gobre +5
The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identifica…