Rafael Gómez-Bombarelli

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Jorge Aguilera-IparraguirreRecursion PharmaceuticalsE-mailová adresa ověřena na: recursionpharma.com
Alan Aspuru-GuzikProfessor of Chemistry and Computer Science, University of Toronto (starting July 1, 2018)E-mailová adresa ověřena na: utoronto.ca
Daniel Schwalbe-KodaUCLAE-mailová adresa ověřena na: ucla.edu
Ryan P. AdamsPrinceton UniversityE-mailová adresa ověřena na: princeton.edu
David DuvenaudAssociate Professor, University of TorontoE-mailová adresa ověřena na: cs.toronto.edu
Simon AxelrodD. E. Shaw ResearchE-mailová adresa ověřena na: deshawresearch.com
Dougal MaclaurinPhD student, Harvard UniversityE-mailová adresa ověřena na: physics.harvard.edu
Somesh MohapatraMassachusetts Institute of TechnologyE-mailová adresa ověřena na: mit.edu
Wujie WangGenerate Biomedicines, Inc.E-mailová adresa ověřena na: mit.edu
Yuriy Román-LeshkovProfessor of Chemical Engineering, MITE-mailová adresa ověřena na: mit.edu
AVELINO CORMA CANOSInstituto de Tecnología Química, Universitat Politècnica de València-Consejo Superior deE-mailová adresa ověřena na: itq.upv.es
Michael J. AzizGene and Tracy Sykes Professor of Materials and Energy Technologies, Harvard School of EngineeringE-mailová adresa ověřena na: harvard.edu
Marc BaldoMIT, Dept of Electrical Engineering and Computer ScienceE-mailová adresa ověřena na: mit.edu
Elsa OlivettiMassachusetts Institute of TechnologyE-mailová adresa ověřena na: mit.edu
José Miguel Hernández-LobatoProfessor of Machine Learning, University of CambridgeE-mailová adresa ověřena na: cam.ac.uk
Benjamin Sanchez-LengelingAssistant Professor at University of TorontoE-mailová adresa ověřena na: google.com
Jennifer N WeiOpen Molecular Software FoundationE-mailová adresa ověřena na: omsf.io
Brendon LovettProfessor of Physics, University of St AndrewsE-mailová adresa ověřena na: st-andrews.ac.uk
Daniel P. TaborTexas A&M University (Department of Chemistry)E-mailová adresa ověřena na: chem.tamu.edu
Elinor K. IrishLecturer, Physics and Astronomy, University of SouthamptonE-mailová adresa ověřena na: soton.ac.uk

Sledovat

Rafael Gómez-Bombarelli

Associate Professor, MIT DMSE

E-mailová adresa ověřena na: mit.edu - Domovská stránka

computational materials science machine learning inverse design atomistic simulations


Název Seřadit podle citací Seřadit podle roku Seřadit podle názvu	Citace Citace	Rok
Convolutional networks on graphs for learning molecular fingerprints DK Duvenaud, D Maclaurin, J Iparraguirre, R Bombarell, T Hirzel, ... Advances in neural information processing systems 28, 2015	4670	2015
Automatic chemical design using a data-driven continuous representation of molecules R Gómez-Bombarelli, JN Wei, D Duvenaud, JM Hernández-Lobato, ... ACS central science 4 (2), 268-276, 2018	3792	2018
Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach R Gómez-Bombarelli, J Aguilera-Iparraguirre, TD Hirzel, D Duvenaud, ... Nature materials 15 (10), 1120-1127, 2016	1053	2016
A redox-flow battery with an alloxazine-based organic electrolyte K Lin, R Gómez-Bombarelli, ES Beh, L Tong, Q Chen, A Valle, ... Nature Energy 1 (9), 1-8, 2016	586	2016
Data-driven modeling and learning in science and engineering FJ Montáns, F Chinesta, R Gómez-Bombarelli, JN Kutz Comptes Rendus Mécanique 347 (11), 845-855, 2019	352	2019
What is high-throughput virtual screening? A perspective from organic materials discovery EO Pyzer-Knapp, C Suh, R Gómez-Bombarelli, J Aguilera-Iparraguirre, ... Annual Review of Materials Research 45 (1), 195-216, 2015	344	2015
GEOM, energy-annotated molecular conformations for property prediction and molecular generation S Axelrod, R Gomez-Bombarelli Scientific Data 9 (1), 185, 2022	328	2022
Anthraquinone derivatives in aqueous flow batteries MR Gerhardt, L Tong, R Gómez‐Bombarelli, Q Chen, MP Marshak, ... Advanced energy materials 7 (8), 1601488, 2017	279	2017
Forces are not enough: Benchmark and critical evaluation for machine learning force fields with molecular simulations X Fu, Z Wu, W Wang, T Xie, S Keten, R Gomez-Bombarelli, T Jaakkola arXiv preprint arXiv:2210.07237, 2022	220	2022
Coarse-graining auto-encoders for molecular dynamics W Wang, R Gómez-Bombarelli npj Computational Materials 5 (1), 125, 2019	195	2019
Mapping the frontiers of quinone stability in aqueous media: implications for organic aqueous redox flow batteries DP Tabor, R Gómez-Bombarelli, L Tong, RG Gordon, MJ Aziz, ... Journal of Materials Chemistry A 7 (20), 12833-12841, 2019	180	2019
A priori control of zeolite phase competition and intergrowth with high-throughput simulations D Schwalbe-Koda, S Kwon, C Paris, E Bello-Jurado, Z Jensen, E Olivetti, ... Science 374 (6565), 308-315, 2021	136	2021
An alternative host material for long‐lifespan blue organic light‐emitting diodes using thermally activated delayed fluorescence SG Ihn, N Lee, SO Jeon, M Sim, H Kang, Y Jung, DH Huh, YM Son, ... Advanced Science 4 (8), 1600502, 2017	130	2017
Neural scaling of deep chemical models NC Frey, R Soklaski, S Axelrod, S Samsi, R Gomez-Bombarelli, CW Coley, ... Nature Machine Intelligence 5 (11), 1297-1305, 2023	108	2023
An end-to-end framework for molecular conformation generation via bilevel programming M Xu, W Wang, S Luo, C Shi, Y Bengio, R Gomez-Bombarelli, J Tang International conference on machine learning, 11537-11547, 2021	104	2021
Generative models for automatic chemical design D Schwalbe-Koda, R Gómez-Bombarelli Machine Learning Meets Quantum Physics, 445-467, 2020	101	2020
Human-and machine-centred designs of molecules and materials for sustainability and decarbonization J Peng, D Schwalbe-Koda, K Akkiraju, T Xie, L Giordano, Y Yu, CJ Eom, ... Nature Reviews Materials 7 (12), 991-1009, 2022	100	2022
UV-Vis spectrophotometry of quinone flow battery electrolyte for in situ monitoring and improved electrochemical modeling of potential and quinhydrone formation L Tong, Q Chen, AA Wong, R Gómez-Bombarelli, A Aspuru-Guzik, ... Physical Chemistry Chemical Physics 19 (47), 31684-31691, 2017	95	2017
Mechanisms of lactone hydrolysis in neutral and alkaline conditions R Gómez-Bombarelli, E Calle, J Casado The Journal of organic chemistry 78 (14), 6868-6879, 2013	91	2013
Discovering relationships between OSDAs and zeolites through data mining and generative neural networks Z Jensen, S Kwon, D Schwalbe-Koda, C Paris, R Gómez-Bombarelli, ... ACS central science 7 (5), 858-867, 2021	86	2021

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