| 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 | 4466 | 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 | 3524 | 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 | 1001 | 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 | 568 | 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 (1), 195-216, 2015 | 321 | 2015 |
| 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 | 313 | 2019 |
| GEOM, energy-annotated molecular conformations for property prediction and molecular generation S Axelrod, R Gomez-Bombarelli Scientific Data 9 (1), 185, 2022 | 272 | 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 | 267 | 2017 |
| Coarse-graining auto-encoders for molecular dynamics W Wang, R Gómez-Bombarelli npj Computational Materials 5 (1), 125, 2019 | 187 | 2019 |
| 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 | 174 | 2022 |
| 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 | 166 | 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 | 127 | 2017 |
| 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 | 126 | 2021 |
| Generative models for automatic chemical design D Schwalbe-Koda, R Gómez-Bombarelli Machine Learning Meets Quantum Physics, 445-467, 2020 | 97 | 2020 |
| 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 | 92 | 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 | 90 | 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 | 89 | 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 | 80 | 2021 |
| 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 | 79 | 2023 |
| 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 | 75 | 2019 |
Jorge Aguilera-IparraguirreRecursion PharmaceuticalsVerified email at recursionpharma.com