Follow
Rafael Gómez-Bombarelli
Rafael Gómez-Bombarelli
Associate Professor, MIT DMSE
Verified email at mit.edu - Homepage
Title
Cited by
Cited by
Year
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
45012015
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
35642018
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
10052016
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
5712016
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
3252015
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
3182019
GEOM, energy-annotated molecular conformations for property prediction and molecular generation
S Axelrod, R Gomez-Bombarelli
Scientific Data 9 (1), 185, 2022
2812022
Anthraquinone derivatives in aqueous flow batteries
MR Gerhardt, L Tong, R Gómez‐Bombarelli, Q Chen, MP Marshak, ...
Advanced energy materials 7 (8), 1601488, 2017
2682017
Coarse-graining auto-encoders for molecular dynamics
W Wang, R Gómez-Bombarelli
npj Computational Materials 5 (1), 125, 2019
1882019
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
1772022
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
1692019
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
1272021
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
1262017
Generative models for automatic chemical design
D Schwalbe-Koda, R Gómez-Bombarelli
Machine Learning Meets Quantum Physics, 445-467, 2020
982020
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
942021
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
902017
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
902013
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
822023
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
802021
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
752022
The system can't perform the operation now. Try again later.
Articles 1–20