Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules
Gómez-Bombarelli, Rafael, Wei, Jennifer N, Duvenaud, David, Hernández-Lobato, José Miguel, Sánchez-Lengeling, Benjamín, Sheberla, Dennis, Aguilera-Iparraguirre, Jorge, Hirzel, Timothy D, Adams, Ryan P, Aspuru-Guzik, Alán
Published in ACS central science (28.02.2018)
Published in ACS central science (28.02.2018)
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Journal Article
Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks
Schwalbe-Koda, Daniel, Tan, Aik Rui, Gómez-Bombarelli, Rafael
Published in Nature communications (24.08.2021)
Published in Nature communications (24.08.2021)
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Journal Article
Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach
Gómez-Bombarelli, Rafael, Aguilera-Iparraguirre, Jorge, Hirzel, Timothy D, Duvenaud, David, Maclaurin, Dougal, Blood-Forsythe, Martin A, Chae, Hyun Sik, Einzinger, Markus, Ha, Dong-Gwang, Wu, Tony, Markopoulos, Georgios, Jeon, Soonok, Kang, Hosuk, Miyazaki, Hiroshi, Numata, Masaki, Kim, Sunghan, Huang, Wenliang, Hong, Seong Ik, Baldo, Marc, Adams, Ryan P, Aspuru-Guzik, Alán
Published in Nature materials (01.10.2016)
Published in Nature materials (01.10.2016)
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Journal Article
Suppression of Rayleigh Scattering in Silica Glass by Codoping Boron and Fluorine: Molecular Dynamics Simulations with Force-Matching and Neural Network Potentials
Urata, Shingo, Nakamura, Nobuhiro, Tada, Tomofumi, Tan, Aik Rui, Gómez-Bombarelli, Rafael, Hosono, Hideo
Published in Journal of physical chemistry. C (03.02.2022)
Published in Journal of physical chemistry. C (03.02.2022)
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Journal Article
Mechanisms of Lactone Hydrolysis in Neutral and Alkaline Conditions
Gómez-Bombarelli, Rafael, Calle, Emilio, Casado, Julio
Published in Journal of organic chemistry (19.07.2013)
Published in Journal of organic chemistry (19.07.2013)
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Journal Article
Mapping the frontiers of quinone stability in aqueous media: implications for organic aqueous redox flow batteries
Tabor, Daniel P, Gómez-Bombarelli, Rafael, Tong, Liuchuan, Gordon, Roy G, Aziz, Michael J, Aspuru-Guzik, Alán
Published in Journal of materials chemistry. A, Materials for energy and sustainability (21.05.2019)
Published in Journal of materials chemistry. A, Materials for energy and sustainability (21.05.2019)
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Journal Article
Discovering Relationships between OSDAs and Zeolites through Data Mining and Generative Neural Networks
Jensen, Zach, Kwon, Soonhyoung, Schwalbe-Koda, Daniel, Paris, Cecilia, Gómez-Bombarelli, Rafael, Román-Leshkov, Yuriy, Corma, Avelino, Moliner, Manuel, Olivetti, Elsa A
Published in ACS central science (26.05.2021)
Published in ACS central science (26.05.2021)
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Journal Article
Entropy and Energy Profiles of Chemical Reactions
Dietschreit, Johannes C. B., Diestler, Dennis J., Gómez-Bombarelli, Rafael
Published in Journal of chemical theory and computation (22.08.2023)
Published in Journal of chemical theory and computation (22.08.2023)
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Journal Article
A Mechanism-Based Reaction–Diffusion Model for Accelerated Discovery of Thermoset Resins Frontally Polymerized by Olefin Metathesis
Bistri, Donald, Arretche, Ignacio, Lessard, Jacob J., Zakoworotny, Michael, Vyas, Sagar, Rongy, Laurence, Gómez-Bombarelli, Rafael, Moore, Jeffrey S., Geubelle, Philippe
Published in Journal of the American Chemical Society (07.08.2024)
Published in Journal of the American Chemical Society (07.08.2024)
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Journal Article
Learning a reactive potential for silica-water through uncertainty attribution
Roy, Swagata, Dürholt, Johannes P, Asche, Thomas S, Zipoli, Federico, Gómez-Bombarelli, Rafael
Published in Nature communications (17.07.2024)
Published in Nature communications (17.07.2024)
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Journal Article
Approaching enzymatic catalysis with zeolites or how to select one reaction mechanism competing with others
Ferri, Pau, Li, Chengeng, Schwalbe-Koda, Daniel, Xie, Mingrou, Moliner, Manuel, Gómez-Bombarelli, Rafael, Boronat, Mercedes, Corma, Avelino
Published in Nature communications (19.05.2023)
Published in Nature communications (19.05.2023)
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Journal Article