Matthias Rupp

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Klaus-Robert MüllerGoogle DeepMind & TU Berlin & Korea University & Max Planck Institute for Informatics, GermanyDirección de correo verificada de tu-berlin.de
O. Anatole von LilienfeldClark & CIFAR AI chair at University of Toronto/Vector Institute/Technical University BerlinDirección de correo verificada de utoronto.ca
Alexandre TkatchenkoProfessor of Physics, University of Luxembourg; Visiting Professor, TU Berlin; APS Fellow; FRSCDirección de correo verificada de uni.lu
Raghunathan RamakrishnanTata Institute of Fundamental Research Hyderabad, IndiaDirección de correo verificada de tifrh.res.in
Gisbert SchneiderETH ZurichDirección de correo verificada de ethz.ch
Kieron BurkeUC Irvine chemistry and physicsDirección de correo verificada de uci.edu
John C. SnyderFormer Postdoc, Technische Universität Berlin / Max-Planck-Institut fürDirección de correo verificada de uci.edu
Grégoire MontavonGuest professor, Freie Universität BerlinDirección de correo verificada de fu-berlin.de
Pavlo O. DralProfessor, Xiamen UniversityDirección de correo verificada de xmu.edu.cn
Proschak EJunior Professor in Drug Design Dirección de correo verificada de bioinformatik.uni-frankfurt.de
Matthias SchefflerDirector of NOMAD Laboratory at FHI of Max-Planck-GesellschaftDirección de correo verificada de fhi-berlin.mpg.de
Siamac FazliNazarbayev UniversityDirección de correo verificada de nu.edu.kz
Vivekanand Vaman GobreAssistant Professor at School of Chemical Sciences, Goa UniversityDirección de correo verificada de unigoa.ac.in
Alvaro Vazquez-Mayagoitia (Álvaro Vá...Argonne National LaboratoryDirección de correo verificada de alcf.anl.gov
Li Li (李力)GoogleDirección de correo verificada de google.com
Gabor CsanyiProfessor of Molecular Modelling, Engineering Laboratory, University of CambridgeDirección de correo verificada de cam.ac.uk
Conrad RosenbrockBrigham Young UniversityDirección de correo verificada de byu.edu
Alexander ShapeevSkolkovo Institute of Science and TechnologyDirección de correo verificada de shapeev.com
David WingateAssociate professor of Computer Science, Brigham Young UniversityDirección de correo verificada de cs.byu.edu
Marcel F. LangerEPFLDirección de correo verificada de epfl.ch

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Matthias Rupp

Luxembourg Institute of Science and Technology (LIST)

Dirección de correo verificada de list.lu - Página principal

Machine Learning for Computational Physics and Chemistry


Título Ordenar por citas Ordenar por año Ordenar por título	Citado por Citado por	Año
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	2481	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	2052	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	862	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	794	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	714	2013
Finding density functionals with machine learning JC Snyder, M Rupp, K Hansen, KR Müller, K Burke Physical review letters 108 (25), 253002, 2012	670	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	650	2011
Machine learning for quantum mechanics in a nutshell M Rupp International Journal of Quantum Chemistry 115 (16), 1058-1073, 2015	437	2015
Unified representation of molecules and crystals for machine learning H Huo, M Rupp Machine Learning: Science and Technology 3 (4), 045017, 2022	386*	2022
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	262	2012
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	253	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	252	2015
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	207	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	204	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	142	2013
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	137	2020
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	136*	2019
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	123	2015
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	122	2012
Representations of molecules and materials for interpolation of quantum-mechanical simulations via machine learning MF Langer, A Goeßmann, M Rupp npj Computational Materials 8 (1), 41, 2022	112	2022

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