| Convolutional networks on graphs for learning molecular fingerprints D Duvenaud, D Maclaurin, J Aguilera-Iparraguirre, R Gómez-Bombarelli, ... arXiv preprint arXiv:1509.09292, 2015 | 1792 | 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 | 1098 | 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 | 453 | 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 | 271 | 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 | 149 | 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 | 130 | 2017 |
| 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 | 59 | 2017 |
| Coarse-graining auto-encoders for molecular dynamics W Wang, R Gómez-Bombarelli npj Computational Materials 5 (1), 1-9, 2019 | 46* | 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 | 43* | 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 | 42 | 2013 |
| Vibration-assisted resonance in photosynthetic excitation-energy transfer EK Irish, R Gómez-Bombarelli, BW Lovett Physical Review A 90 (1), 012510, 2014 | 41 | 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 | 34 | 2009 |
| 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 | 29 | 2012 |
| Photocell optimization using dark state protection A Fruchtman, R Gómez-Bombarelli, BW Lovett, EM Gauger Physical review letters 117 (20), 203603, 2016 | 28 | 2016 |
| 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 | 26 | 2009 |
| Chemical reactivity and biological activity of diketene R Gómez-Bombarelli, M González-Pérez, MT Pérez-Prior, JA Manso, ... Chemical research in toxicology 21 (10), 1964-1969, 2008 | 25 | 2008 |
| Mechanisms of lactone hydrolysis in acidic conditions R Gómez-Bombarelli, E Calle, J Casado The Journal of organic chemistry 78 (14), 6880-6889, 2013 | 24 | 2013 |
| Generative models for automatic chemical design D Schwalbe-Koda, R Gómez-Bombarelli Machine Learning Meets Quantum Physics, 445-467, 2020 | 23 | 2020 |
| 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 | 23 | 2017 |
| Synthesis and investigation of donor–porphyrin–acceptor triads with long-lived photo-induced charge-separate states JB Kelber, NA Panjwani, D Wu, R Gómez-Bombarelli, BW Lovett, ... Chemical science 6 (11), 6468-6481, 2015 | 21 | 2015 |
Jorge Aguilera-IparraguirreRecursion PharmaceuticalsVerified email at recursionpharma.com
