O. Anatole von Lilienfeld

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Alexandre TkatchenkoProfessor of Physics, University of Luxembourg; Visiting Professor, TU Berlin; APS Fellow; FRSCEmail verificata su uni.lu
Matthias RuppLuxembourg Institute of Science and Technology (LIST)Email verificata su list.lu
Klaus-Robert MüllerGoogle DeepMind & TU Berlin & Korea University & Max Planck Institute for Informatics, GermanyEmail verificata su tu-berlin.de
Raghunathan RamakrishnanTata Institute of Fundamental Research Hyderabad, IndiaEmail verificata su tifrh.res.in
Guido Falk von RudorffDepartment of Chemistry, University KasselEmail verificata su uni-kassel.de
Huang BingWuhan UniversityEmail verificata su whu.edu.cn
Felix Andreas FaberResearcher in Data Science and Modelling, AstraZenecaEmail verificata su astrazeneca.com
Ursula RothlisbergerProfessor of Computational Chemistry and BiochemistryEmail verificata su epfl.ch
Anders S. ChristensenQuantum Consulting by ChristensenEmail verificata su unibas.ch
Ivano TavernelliIBM Quantum, IBM Research - ZurichEmail verificata su zurich.ibm.com
Stefan HeinenPostdoc, Empa, High Performance Ceramics LabEmail verificata su empa.ch
Pavlo O. DralProfessor, Xiamen UniversityEmail verificata su xmu.edu.cn
Daniel SebastianiProfessor of Theoretical Chemistry, University Halle, GermanyEmail verificata su chemie.uni-halle.de
Grégoire MontavonGuest professor, Freie Universität BerlinEmail verificata su fu-berlin.de
Mauricio D. Coutinho-NetoUniversidade Federal do ABCEmail verificata su ufabc.edu.br
Mark E TuckermanNew York UniversityEmail verificata su nyu.edu
Louis-Francois ArsenaultColumbia universityEmail verificata su columbia.edu
Dominik LemmDepartment of Physics, University of ViennaEmail verificata su univie.ac.at
Alejandro Lopez-BezanillaStaff Scientist at Los Alamos Nat'l LabEmail verificata su lanl.gov
Rickard ArmientoLinköping UniversityEmail verificata su liu.se

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O. Anatole von Lilienfeld

Clark & CIFAR AI chair at University of Toronto/Vector Institute/Technical University Berlin

Email verificata su utoronto.ca - Home page

computational physics theoretical chemistry quantum machine learning density functional theory chemical space


Titolo Ordina per citazioni Ordina per anno Ordina per titolo	Citata da Citata da	Anno
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	2474	2012
Quantum chemistry structures and properties of 134 kilo molecules R Ramakrishnan, PO Dral, M Rupp, OA Von Lilienfeld Scientific data 1 (1), 1-7, 2014	2041	2014
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	881	2015
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	861	2015
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	793	2013
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	713*	2017
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	711	2013
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	659	2004
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	503	2015
Long range interactions in nanoscale science RH French, VA Parsegian, R Podgornik, RF Rajter, A Jagota, J Luo, ... Reviews of Modern Physics 82 (2), 1887-1944, 2010	484	2010
Machine Learning Energies of 2 Million Elpasolite Crystals FA Faber, A Lindmaa, OA Von Lilienfeld, R Armiento Physical review letters 117 (13), 135502, 2016	471	2016
Alchemical and structural distribution based representation for universal quantum machine learning FA Faber, AS Christensen, B Huang, OA Von Lilienfeld The Journal of chemical physics 148 (24), 2018	420	2018
Retrospective on a decade of machine learning for chemical discovery OA von Lilienfeld, K Burke Nature communications 11 (1), 4895, 2020	328	2020
Exploring chemical compound space with quantum-based machine learning OA von Lilienfeld, KR Müller, A Tkatchenko Nature Reviews Chemistry 4 (7), 347-358, 2020	328	2020
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), 2016	328	2016
FCHL revisited: Faster and more accurate quantum machine learning AS Christensen, LA Bratholm, FA Faber, O Anatole von Lilienfeld The Journal of chemical physics 152 (4), 2020	323	2020
Electronic spectra from TDDFT and machine learning in chemical space R Ramakrishnan, M Hartmann, E Tapavicza, OA Von Lilienfeld The Journal of chemical physics 143 (8), 2015	301	2015
Quantum machine learning in chemical compound space OA Von Lilienfeld Angewandte Chemie International Edition 57 (16), 4164-4169, 2018	267	2018
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	252	2015
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), 2010	251	2010

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