Matthias Rupp

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Klaus-Robert MüllerTU Berlin & Korea University & Google Deepmind & Max Planck Institute for Informatics, GermanyVerified email at tu-berlin.de
O. Anatole von LilienfeldClark & CIFAR AI chair at University of Toronto/Vector Institute/Technical University BerlinVerified email at utoronto.ca
Alexandre TkatchenkoProfessor of Physics, University of Luxembourg; Visiting Professor, TU BerlinVerified email at uni.lu
Gisbert SchneiderETH ZurichVerified email at ethz.ch
Raghunathan RamakrishnanAssociate Professor, Tata Institute of Fundamental Research, Hyderabad, IndiaVerified email at tifrh.res.in
Kieron BurkeUC Irvine chemistry and physicsVerified email at uci.edu
John C. SnyderFormer Postdoc, Technische Universität Berlin / Max-Planck-Institut fürVerified email at uci.edu
Grégoire MontavonFreie Universität BerlinVerified email at fu-berlin.de
Proschak EJunior Professor in Drug Design Verified email at bioinformatik.uni-frankfurt.de
Pavlo O. DralProfessor, Xiamen UniversityVerified email at xmu.edu.cn
Matthias SchefflerDirector of NOMAD Laboratory at FHI of Max-Planck-Gesellschaft and IRIS-Adlershof of HU BerlinVerified email at fhi-berlin.mpg.de
Siamac FazliNazarbayev UniversityVerified email at nu.edu.kz
Haoyan HuoDepartment of Material Science and Engineering, University of California at BerkeleyVerified email at berkeley.edu
Vivekanand Vaman GobreAssistant Professor 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
Conrad RosenbrockBrigham Young UniversityVerified email at byu.edu
Alexander ShapeevSkolkovo Institute of Science and TechnologyVerified email at shapeev.com
David WingateAssociate professor of Computer Science, Brigham Young UniversityVerified email at cs.byu.edu
Igor V. TetkoBIGCHEM GmbH & Helmholtz MunichVerified email at helmholtz-munich.de

Matthias Rupp

Luxembourg Institute of Science and Technology (LIST)

Verified email at list.lu - 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	2031	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	1416	2014
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	689	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	675	2013
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	643	2013
Finding density functionals with machine learning JC Snyder, M Rupp, K Hansen, KR Müller, K Burke Physical review letters 108 (25), 253002, 2012	569	2012
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, 533-554, 2011	547	2011
Machine learning for quantum mechanics in a nutshell M Rupp International Journal of Quantum Chemistry 115 (16), 1058-1073, 2015	383	2015
Unified representation of molecules and crystals for machine learning H Huo, M Rupp Machine Learning: Science and Technology 3 (4), 045017, 2022	276*	2022
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	234	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	222	2015
DOGS: Reaction-Driven de novo Design of Bioactive Compounds M Hartenfeller, H Zettl, M Walter, M Rupp, F Reisen, E Proschak, ... PLoS computational biology 8 (2), e1002380, 2012	222	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, 2012	178	2012
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	171	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), 2013	122	2013
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), 2012	113	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	102	2015
Machine-learned multi-system surrogate models for materials prediction N Chandramouli, M Rupp, B Brayden, AV Shapeev, T Mueller, ... npj Computational Materials 5 (1), 51, 2019	97*	2019
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	92	2018
Identifying domains of applicability of machine learning models for materials science C Sutton, M Boley, LM Ghiringhelli, M Rupp, J Vreeken, M Scheffler Nature communications 11 (1), 4428, 2020	90	2020

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