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
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
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
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
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
Pseudo-Polyrotaxanes of Cyclodextrins with Direct and Reverse X‑Shaped Block Copolymers: A Kinetic and Structural Study
Puig-Rigall, Joan, Serra-Gómez, Rafael, Stead, Ian, Grillo, Isabelle, Dreiss, Cécile A, González-Gaitano, Gustavo
Published in Macromolecules (26.02.2019)
Published in Macromolecules (26.02.2019)
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Journal Article
Flextory: Flexible Software Factory of IoT Data Consumers
López-Gómez, Rafael, Panizo, Laura, Gallardo, María-Del-Mar
Published in Sensors (Basel, Switzerland) (16.04.2024)
Published in Sensors (Basel, Switzerland) (16.04.2024)
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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
Role of Melatonin in Cancer Treatment
CUTANDO, Antonio, LOPEZ-VALVERDE, Antonio, ARIAS-SANTIAGO, Salvador, DE VICENTE, Joaquin, DE DIEGO, Rafael Gomez
Published in Anticancer research (01.07.2012)
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Published in Anticancer research (01.07.2012)
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