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

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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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Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks von Schwalbe-Koda, Daniel, Tan, Aik Rui, 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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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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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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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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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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Learning Collective Variables with Synthetic Data Augmentation through Physics-Inspired Geodesic Interpolation von Yang, Soojung, Nam, Juno, Dietschreit, Johannes C. B., Gómez-Bombarelli, Rafael

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Entropy and Energy Profiles of Chemical Reactions von Dietschreit, Johannes C. B., Diestler, Dennis J., Gómez-Bombarelli, Rafael

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Data-Driven Design of Biselective Templates for Intergrowth Zeolites von Schwalbe-Koda, Daniel, Corma, Avelino, Román-Leshkov, Yuriy, Moliner, Manuel, Gómez-Bombarelli, Rafael

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Thermal Half-Lives of Azobenzene Derivatives: Virtual Screening Based on Intersystem Crossing Using a Machine Learning Potential von Axelrod, Simon, Shakhnovich, Eugene, Gómez-Bombarelli, Rafael

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A Mechanism-Based Reaction–Diffusion Model for Accelerated Discovery of Thermoset Resins Frontally Polymerized by Olefin Metathesis von Bistri, Donald, Arretche, Ignacio, Lessard, Jacob J., Zakoworotny, Michael, Vyas, Sagar, Rongy, Laurence, Gómez-Bombarelli, Rafael, Moore, Jeffrey S., Geubelle, Philippe

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