Rafael Gómez-Bombarelli
Rafael Gómez-Bombarelli
Assistant Professor, MIT DMSE
Verifierad e-postadress på mit.edu - Startsida
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Citeras av
Convolutional networks on graphs for learning molecular fingerprints
D Duvenaud, D Maclaurin, J Aguilera-Iparraguirre, R Gómez-Bombarelli, ...
arXiv preprint arXiv:1509.09292, 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
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
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
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, 195-216, 2015
Anthraquinone derivatives in aqueous flow batteries
MR Gerhardt, L Tong, R Gómez‐Bombarelli, Q Chen, MP Marshak, ...
Advanced energy materials 7 (8), 1601488, 2017
Coarse-graining auto-encoders for molecular dynamics
W Wang, R Gómez-Bombarelli
npj Computational Materials 5 (1), 1-9, 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
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
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
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
Vibration-assisted resonance in photosynthetic excitation-energy transfer
EK Irish, R Gómez-Bombarelli, BW Lovett
Physical Review A 90 (1), 012510, 2014
Generative models for automatic chemical design
D Schwalbe-Koda, R Gómez-Bombarelli
Machine Learning Meets Quantum Physics, 445-467, 2020
Computational calculation of equilibrium constants: Addition to carbonyl compounds
R Gómez-Bombarelli, M González-Pérez, MT Pérez-Prior, E Calle, ...
The Journal of Physical Chemistry A 113 (42), 11423-11428, 2009
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
Photocell optimization using dark state protection
A Fruchtman, R Gómez-Bombarelli, BW Lovett, EM Gauger
Physical review letters 117 (20), 203603, 2016
Graph similarity drives zeolite diffusionless transformations and intergrowth
D Schwalbe-Koda, Z Jensen, E Olivetti, R Gómez-Bombarelli
Nature materials 18 (11), 1177-1181, 2019
Mechanisms of lactone hydrolysis in acidic conditions
R Gómez-Bombarelli, E Calle, J Casado
The Journal of organic chemistry 78 (14), 6880-6889, 2013
Potential of the NBP method for the study of alkylation mechanisms: NBP as a DNA-model
R Gómez-Bombarelli, M González-Pérez, E Calle, J Casado
Chemical research in toxicology 25 (6), 1176-1191, 2012
Computational study of the acid dissociation of esters and lactones. A case study of diketene
R Gómez-Bombarelli, M González-Pérez, MT Pérez-Prior, E Calle, ...
The Journal of organic chemistry 74 (14), 4943-4948, 2009
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Artiklar 1–20