First-principles control of zeolite synthesis, transformations, and intergrowth by Schwalbe Koda, Daniel

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Generative Models for Automatic Chemical Design by Schwalbe-Koda, Daniel, Gómez-Bombarelli, Rafael

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Benchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolites by Schwalbe-Koda, Daniel, Gómez-Bombarelli, Rafael

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

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Sampling lattices in semi-grand canonical ensemble with autoregressive machine learning by Damewood, James, Schwalbe-Koda, Daniel, Gómez-Bombarelli, Rafael

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Comprehensive sampling of coverage effects in catalysis by leveraging generalization in neural network models by Schwalbe-Koda, Daniel, Govindarajan, Nitish, Varley, Joel B.

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

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Graph similarity drives zeolite diffusionless transformations and intergrowth by Schwalbe-Koda, Daniel, Jensen, Zach, Olivetti, Elsa A., Gomez-Bombarelli, Rafael

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Active learning accelerates ab initio molecular dynamics on reactive energy surfaces by Ang, Shi Jun, Wang, Wujie, Schwalbe-Koda, Daniel, Axelrod, Simon, Gómez-Bombarelli, Rafael

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

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Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks by Ruza, Jurgis, Wang, Wujie, Schwalbe-Koda, Daniel, Axelrod, Simon, Harris, William H, Gómez-Bombarelli, Rafael

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Discovering Relationships between OSDAs and Zeolites through Data Mining and Generative Neural Networks by 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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A priori control of zeolite phase competition and intergrowth with high-throughput simulations by Schwalbe-Koda, Daniel, Kwon, Soonhyoung, Paris, Cecilia, Bello-Jurado, Estefania, Jensen, Zach, Olivetti, Elsa A., Willhammar, Tom, Corma, Avelino, Román- Leshkov, Yuriy, Moliner, Manuel, Gómez-Bombarelli, Rafael

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