Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks

por Schwalbe-Koda, Daniel, Tan, Aik Rui, Gómez-Bombarelli, Rafael
Publicado 2021

Approaching enzymatic catalysis with zeolites or how to select one reaction mechanism competing with others

por Ferri, Pau, Li, Chengeng, Schwalbe-Koda, Daniel, Xie, Mingrou, Moliner, Manuel, Gómez-Bombarelli, Rafael, Boronat, Mercedes, Corma, Avelino
Publicado 2023

Discovering Relationships between OSDAs and Zeolites through Data Mining and Generative Neural Networks

por Jensen, Zach, Kwon, Soonhyoung, Schwalbe-Koda, Daniel, Paris, Cecilia, Gómez-Bombarelli, Rafael, Román-Leshkov, Yuriy, Corma, Avelino, Moliner, Manuel, Olivetti, Elsa A.
Publicado 2021

Tunable CHA/AEI Zeolite Intergrowths with A Priori Biselective Organic Structure‐Directing Agents: Controlling Enrichment and Implications for Selective Catalytic Reduction of NOx...

por Bello‐Jurado, Estefanía, Schwalbe‐Koda, Daniel, Nero, Mathias, Paris, Cecilia, Uusimäki, Toni, Román‐Leshkov, Yuriy, Corma, Avelino, Willhammar, Tom, Gómez‐Bombarelli, Rafael, Moliner, Manuel
Publicado 2022