| 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 | 3499 | 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 | 2420 | 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 | 774 | 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 | 488 | 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 | 250 | 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 | 227 | 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 | 179 | 2019 |
| Coarse-graining auto-encoders for molecular dynamics W Wang, R Gómez-Bombarelli npj Computational Materials 5 (1), 125, 2019 | 138 | 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 | 117 | 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 | 97 | 2017 |
| GEOM, energy-annotated molecular conformations for property prediction and molecular generation S Axelrod, R Gomez-Bombarelli Scientific Data 9 (1), 185, 2022 | 89 | 2022 |
| Generative models for automatic chemical design D Schwalbe-Koda, R Gómez-Bombarelli Machine Learning Meets Quantum Physics, 445-467, 2020 | 74 | 2020 |
| 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 | 70 | 2013 |
| 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 | 63 | 2021 |
| 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 | 60 | 2017 |
| 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 | 52 | 2019 |
| Vibration-assisted resonance in photosynthetic excitation-energy transfer EK Irish, R Gómez-Bombarelli, BW Lovett Physical Review A 90 (1), 012510, 2014 | 52 | 2014 |
| 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 | 46 | 2009 |
| 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 | 45 | 2021 |
| Photocell optimization using dark state protection A Fruchtman, R Gómez-Bombarelli, BW Lovett, EM Gauger Physical review letters 117 (20), 203603, 2016 | 44 | 2016 |
Jorge Aguilera-IparraguirreRecursion PharmaceuticalsVerified email at recursionpharma.com
