| 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 | 5084 | 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 | 4476 | 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 | 1174 | 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 | 645 | 2016 |
| GEOM, energy-annotated molecular conformations for property prediction and molecular generation S Axelrod, R Gomez-Bombarelli Scientific Data 9 (1), 185, 2022 | 505 | 2022 |
| 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 | 427 | 2019 |
| 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 | 388 | 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 | 309 | 2017 |
| 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 | 301 | 2022 |
| Coarse-graining auto-encoders for molecular dynamics W Wang, R Gómez-Bombarelli npj Computational Materials 5 (1), 125, 2019 | 229 | 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 | 208 | 2019 |
| 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 | 186 | 2023 |
| 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 | 167 | 2021 |
| Autonomous, multiproperty-driven molecular discovery: From predictions to measurements and back BA Koscher, RB Canty, MA McDonald, KP Greenman, CJ McGill, ... Science 382 (6677), eadi1407, 2023 | 156 | 2023 |
| 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 | 140 | 2017 |
| 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 | 138 | 2022 |
| Chemistry-informed machine learning for polymer electrolyte discovery G Bradford, J Lopez, J Ruza, MA Stolberg, R Osterude, JA Johnson, ... ACS Central Science 9 (2), 206-216, 2023 | 124 | 2023 |
| 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 | 124 | 2021 |
| Representations of materials for machine learning J Damewood, J Karaguesian, JR Lunger, AR Tan, M Xie, J Peng, ... Annual Review of Materials Research 53 (1), 399-426, 2023 | 121 | 2023 |
| Generative models for automatic chemical design D Schwalbe-Koda, R Gómez-Bombarelli Machine Learning Meets Quantum Physics, 445-467, 2020 | 113 | 2020 |
Jorge Aguilera-IparraguirreRecursion PharmaceuticalsVerified email at recursionpharma.com
