O. Anatole von Lilienfeld

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

Matthias Rupp, Alexandre Tkatchenko, Klaus‐Robert Müller et al. · Physical Review Letters · 2012 · 2.3K citations · Full text

Engineering, Machine Learning, Computational Chemistry +17

Quantum chemistry structures and properties of 134 kilo molecules

Raghunathan Ramakrishnan, Pavlo O. Dral, Matthias Rupp et al. · Scientific Data · 2014 · 1.9K citations · Full text

Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space

Katja Hansen, Franziska Biegler, Raghunathan Ramakrishnan et al. · The Journal of Physical Chemistry Letters · 2015 · 832 citations

Engineering, Computational Chemistry, Chemistry +19

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

Raghunathan Ramakrishnan, Pavlo O. Dral, Matthias Rupp et al. · Journal of Chemical Theory and Computation · 2015 · 831 citations

Prediction Errors of Molecular Machine Learning Models Lower than Hybrid DFT Error

Felix A. Faber, Luke A. D. Hutchison, Bing Huang et al. · Journal of Chemical Theory and Computation · 2017 · 672 citations