Matthias Rupp

Cited by

	All	Since 2016
Citations	5412	4606
h-index	26	21
i10-index	35	28

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20102011201220132014201520162017201820192020202142 46 87 123 165 287 279 646 916 1089 1590 85

Co-authors

Klaus-Robert MüllerGoogle Brain (on leave of Professor for Machine Learning, TU Berlin & Korea University, Seoul)Verified email at tu-berlin.de
O. Anatole von LilienfeldProfessor of Computational Materials Discovery, Faculty of Physics, University of ViennaVerified email at univie.ac.at
Alexandre TkatchenkoProfessor of Physics, University of Luxembourg; Visiting Professor, Berlin Big Data CenterVerified email at uni.lu
Gisbert SchneiderETH ZurichVerified email at ethz.ch
Raghunathan RamakrishnanTIFR Centre for Interdisciplinary Sciences, Hyderabad, IndiaVerified email at tifrh.res.in
Kieron BurkeUC Irvine chemistry and physicsVerified email at uci.edu
Proschak EJunior Professor in Drug Design Verified email at bioinformatik.uni-frankfurt.de
John C. SnyderFormer Postdoc, Technische Universität Berlin / Max-Planck-Institut fürVerified email at uci.edu
Grégoire MontavonTechnische Universität BerlinVerified email at tu-berlin.de
Matthias SchefflerDirector at Fritz-Haber-Institut der Max-Planck-GesellschaftVerified email at fhi-berlin.mpg.de
Pavlo O. DralAssociate Professor, Xiamen UniversityVerified email at xmu.edu.cn
Siamac FazliNazarbayev UniversityVerified email at nu.edu.kz
Vivekanand Vaman GobreProfessor (Assistant) at School of Chemical Sciences, Goa UniversityVerified email at unigoa.ac.in
Alvaro Vazquez-Mayagoitia (Álvaro Vá...Argonne National LaboratoryVerified email at alcf.anl.gov
Li Li (李力)GoogleVerified email at google.com
Haoyan HuoDepartment of Material Science and Engineering, University of California at BerkeleyVerified email at berkeley.edu
Igor V. TetkoBIGCHEM GmbH & Helmholtz Zentrum Muenchen (GmbH)Verified email at helmholtz-muenchen.de
Markus HartenfellerVerified email at molecularhealth.com
Holger StarkHeinrich Heine University Duesseldorf/GermanyVerified email at hhu.de
Andreas ZiehePostdoc researcher, TU BerlinVerified email at cs.tu-berlin.de

Matthias Rupp

University of Konstanz

Verified email at uni-konstanz.de - Homepage

Machine Learning for Computational Physics and Chemistry


Title Sort by citations Sort by year Sort by title	Cited by Cited by	Year
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	1151	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	533	2014
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	442	2013
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	428	2013
Finding density functionals with machine learning JC Snyder, M Rupp, K Hansen, KR Müller, K Burke Physical review letters 108 (25), 253002, 2012	364	2012
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	317	2015
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information I Sushko, S Novotarskyi, R Körner, AK Pandey, M Rupp, W Teetz, ... Journal of computer-aided molecular design 25 (6), 533-554, 2011	317	2011
Machine learning for quantum mechanics in a nutshell M Rupp International Journal of Quantum Chemistry 115 (16), 1058-1073, 2015	224	2015
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	169	2015
Machine Learning for Quantum Mechanical Properties of Atoms in Molecules M Rupp, R Ramakrishnan, OA von Lilienfeld Journal of Physical Chemistry Letters 6 (16), 3309-3313, 2015	149	2015
DOGS: reaction-driven de novo design of bioactive compounds M Hartenfeller, H Zettl, M Walter, M Rupp, F Reisen, E Proschak, ... PLoS Comput Biol 8 (2), e1002380, 2012	146	2012
Learning invariant representations of molecules for atomization energy prediction G Montavon, K Hansen, S Fazli, M Rupp, F Biegler, A Ziehe, ... Advances in neural information processing systems 25, 440-448, 2012	129	2012
Unified representation for machine learning of molecules and crystals H Huo, M Rupp arXiv preprint arXiv:1704.06439 13754, 2017	110*	2017
Understanding machine‐learned density functionals L Li, JC Snyder, IM Pelaschier, J Huang, UN Niranjan, P Duncan, M Rupp, ... International Journal of Quantum Chemistry 116 (11), 819-833, 2016	105	2016
Orbital-free bond breaking via machine learning JC Snyder, M Rupp, K Hansen, L Blooston, KR Müller, K Burke The Journal of chemical physics 139 (22), 224104, 2013	77	2013
Kernel approach to molecular similarity based on iterative graph similarity M Rupp, E Proschak, G Schneider Journal of chemical information and modeling 47 (6), 2280-2286, 2007	75	2007
Optimizing transition states via kernel-based machine learning ZD Pozun, K Hansen, D Sheppard, M Rupp, KR Müller, G Henkelman The Journal of chemical physics 136 (17), 174101, 2012	72	2012
Understanding kernel ridge regression: Common behaviors from simple functions to density functionals K Vu, JC Snyder, L Li, M Rupp, BF Chen, T Khelif, KR Müller, K Burke International Journal of Quantum Chemistry 115 (16), 1115-1128, 2015	68	2015
Guest editorial: Special topic on data-enabled theoretical chemistry M Rupp, OA Von Lilienfeld, K Burke The Journal of chemical physics 148 (24), 241401, 2018	61	2018
Graph kernels for molecular similarity M Rupp, G Schneider Molecular Informatics 29 (4), 266-273, 2010	46	2010

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