Low‐Dispersity Polymers via Free Radical Alternating Copolymerization: Effects of Charge‐Transfer‐Complexes von Gu, Yu, Zhang, Zexi, Gao, Tianyi, Gómez‐Bombarelli, Rafael, Chen, Mao

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Tunable CHA/AEI Zeolite Intergrowths with A Priori Biselective Organic Structure‐Directing Agents: Controlling Enrichment and Implications for Selective Catalytic Reduction of NOx... von Bello‐Jurado, Estefanía, Schwalbe‐Koda, Daniel, Nero, Mathias, Paris, Cecilia, Uusimäki, Toni, Román‐Leshkov, Yuriy, Corma, Avelino, Willhammar, Tom, Gómez‐Bombarelli, Rafael, Moliner, Manuel

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Deep Learning for Prediction and Optimization of Fast-Flow Peptide Synthesis von Mohapatra, Somesh, Hartrampf, Nina, Poskus, Mackenzie, Loas, Andrei, Gómez-Bombarelli, Rafael, Pentelute, Bradley L

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GEOM, energy-annotated molecular conformations for property prediction and molecular generation von Axelrod, Simon, Gómez-Bombarelli, Rafael

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ZeoSyn: A Comprehensive Zeolite Synthesis Dataset Enabling Machine-Learning Rationalization of Hydrothermal Parameters von Pan, Elton, Kwon, Soonhyoung, Jensen, Zach, Xie, Mingrou, Gómez-Bombarelli, Rafael, Moliner, Manuel, Román-Leshkov, Yuriy, Olivetti, Elsa

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Machine Learning Guides Peptide Nucleic Acid Flow Synthesis and Sequence Design von Li, Chengxi, Zhang, Genwei, Mohapatra, Somesh, Callahan, Alex J., Loas, Andrei, Gómez‐Bombarelli, Rafael, Pentelute, Bradley L.

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Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules von 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

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Coarse-graining auto-encoders for molecular dynamics von Wang, Wujie, Gómez-Bombarelli, Rafael

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Excited state non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential von Axelrod, Simon, Shakhnovich, Eugene, Gómez-Bombarelli, Rafael

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Anthraquinone Derivatives in Aqueous Flow Batteries von Gerhardt, Michael R., Tong, Liuchuan, Gómez‐Bombarelli, Rafael, Chen, Qing, Marshak, Michael P., Galvin, Cooper J., Aspuru‐Guzik, Alán, Gordon, Roy G., Aziz, Michael J.

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Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks von Schwalbe-Koda, Daniel, Tan, Aik Rui, Gómez-Bombarelli, Rafael

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What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery von Pyzer-Knapp, Edward O, Suh, Changwon, Gómez-Bombarelli, Rafael, Aguilera-Iparraguirre, Jorge, Aspuru-Guzik, Alán

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Supramolecular Recognition in Crystalline Nanocavities through Monte Carlo and Voronoi Network Algorithms von Schwalbe-Koda, Daniel, Gómez-Bombarelli, Rafael

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Discovering Relationships between OSDAs and Zeolites through Data Mining and Generative Neural Networks von Jensen, Zach, Kwon, Soonhyoung, Schwalbe-Koda, Daniel, Paris, Cecilia, Gómez-Bombarelli, Rafael, Román-Leshkov, Yuriy, Corma, Avelino, Moliner, Manuel, Olivetti, Elsa A

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Mapping the Space of Photoswitchable Ligands and Photodruggable Proteins with Computational Modeling von Axelrod, Simon, Shakhnovich, Eugene, Gómez-Bombarelli, Rafael

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Suppression of Rayleigh Scattering in Silica Glass by Codoping Boron and Fluorine: Molecular Dynamics Simulations with Force-Matching and Neural Network Potentials von Urata, Shingo, Nakamura, Nobuhiro, Tada, Tomofumi, Tan, Aik Rui, Gómez-Bombarelli, Rafael, Hosono, Hideo

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Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach von 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

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Mechanisms of Lactone Hydrolysis in Neutral and Alkaline Conditions von Gómez-Bombarelli, Rafael, Calle, Emilio, Casado, Julio

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Mapping the frontiers of quinone stability in aqueous media: implications for organic aqueous redox flow batteries von Tabor, Daniel P, Gómez-Bombarelli, Rafael, Tong, Liuchuan, Gordon, Roy G, Aziz, Michael J, Aspuru-Guzik, Alán

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Learning Matter: Materials Design with Machine Learning and Atomistic Simulations von Axelrod, Simon, Schwalbe-Koda, Daniel, Mohapatra, Somesh, Damewood, James, Greenman, Kevin P, Gómez-Bombarelli, Rafael

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