O. Anatole von Lilienfeld
O. Anatole von Lilienfeld
Professor of Physical Chemistry, University of Basel
Verified email at unibas.ch - Homepage
TitleCited byYear
Fast and accurate modeling of molecular atomization energies with machine learning
M Rupp, A Tkatchenko, KR Müller, OA Von Lilienfeld
Physical review letters 108 (5), 058301, 2012
6802012
Optimization of effective atom centered potentials for London dispersion forces in density functional theory
OA Von Lilienfeld, I Tavernelli, U Rothlisberger, D Sebastiani
Physical review letters 93 (15), 153004, 2004
5612004
Long range interactions in nanoscale science
RH French, VA Parsegian, R Podgornik, RF Rajter, A Jagota, J Luo, ...
Reviews of Modern Physics 82 (2), 1887, 2010
3192010
Assessment and validation of machine learning methods for predicting molecular atomization energies
K Hansen, G Montavon, F Biegler, S Fazli, M Rupp, M Scheffler, ...
Journal of Chemical Theory and Computation 9 (8), 3404-3419, 2013
3142013
Machine learning of molecular electronic properties in chemical compound space
G Montavon, M Rupp, V Gobre, A Vazquez-Mayagoitia, K Hansen, ...
New Journal of Physics 15 (9), 095003, 2013
2862013
Machine learning predictions of molecular properties: Accurate many-body potentials and nonlocality in chemical space
K Hansen, F Biegler, R Ramakrishnan, W Pronobis, OA Von Lilienfeld, ...
The journal of physical chemistry letters 6 (12), 2326-2331, 2015
2462015
Quantum chemistry structures and properties of 134 kilo molecules
R Ramakrishnan, PO Dral, M Rupp, OA Von Lilienfeld
Scientific data 1, 140022, 2014
2432014
Two-and three-body interatomic dispersion energy contributions to binding in molecules and solids
O Anatole von Lilienfeld, A Tkatchenko
The Journal of chemical physics 132 (23), 234109, 2010
1872010
Big data meets quantum chemistry approximations: The Δ-machine learning approach
R Ramakrishnan, PO Dral, M Rupp, OA von Lilienfeld
Journal of chemical theory and computation 11 (5), 2087-2096, 2015
1842015
Collective many-body van der Waals interactions in molecular systems
RA DiStasio, OA von Lilienfeld, A Tkatchenko
Proceedings of the National Academy of Sciences 109 (37), 14791-14795, 2012
1672012
Library of dispersion-corrected atom-centered potentials for generalized gradient approximation functionals: Elements H, C, N, O, He, Ne, Ar, and Kr
IC Lin, MD Coutinho-Neto, C Felsenheimer, OA von Lilienfeld, I Tavernelli, ...
Physical Review B 75 (20), 205131, 2007
1662007
Machine Learning Energies of 2 Million Elpasolite Crystals
FA Faber, A Lindmaa, OA Von Lilienfeld, R Armiento
Physical review letters 117 (13), 135502, 2016
1512016
Prediction errors of molecular machine learning models lower than hybrid DFT error
FA Faber, L Hutchison, B Huang, J Gilmer, SS Schoenholz, GE Dahl, ...
Journal of chemical theory and computation 13 (11), 5255-5264, 2017
1472017
Crystal structure representations for machine learning models of formation energies
F Faber, A Lindmaa, OA von Lilienfeld, R Armiento
International Journal of Quantum Chemistry 115 (16), 1094-1101, 2015
1402015
Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory
OA von Lilienfeld, I Tavernelli, U Rothlisberger, D Sebastiani
Physical Review B 71 (19), 195119, 2005
1212005
Fourier series of atomic radial distribution functions: A molecular fingerprint for machine learning models of quantum chemical properties
OA Von Lilienfeld, R Ramakrishnan, M Rupp, A Knoll
International Journal of Quantum Chemistry 115 (16), 1084-1093, 2015
1172015
Variational optimization of effective atom centered potentials for molecular properties
OA von Lilienfeld, I Tavernelli, U Rothlisberger, D Sebastiani
The Journal of chemical physics 122 (1), 014113, 2005
1122005
Communication: Understanding molecular representations in machine learning: The role of uniqueness and target similarity
B Huang, OA Von Lilienfeld
The Journal of Chemical Physics 145 (16), 161102, 2016
1072016
Ab initio molecular dynamics calculations of ion hydration free energies
K Leung, SB Rempe, OA von Lilienfeld
The Journal of chemical physics 130 (20), 204507, 2009
1072009
Variational particle number approach for rational compound design
OA von Lilienfeld, RD Lins, U Rothlisberger
Physical review letters 95 (15), 153002, 2005
1042005
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Articles 1–20