Inorganic synthesis-structure maps in zeolites with machine learning and crystallographic distances

Schwalbe-Koda, Daniel; Widdowson, Daniel E.; Pham, Tuan Anh; Kurlin, Vitaliy A.

doi:10.1039/D3DD00134B

Inorganic synthesis-structure maps in zeolites with machine learning and crystallographic distances

Journal Article · Sun Dec 03 23:00:00 EST 2023 · Digital Discovery

DOI:https://doi.org/10.1039/D3DD00134B· OSTI ID:2204797

^[1]; Widdowson, Daniel E. ^[2]; ^[1]; Kurlin, Vitaliy A. ^[2]

Lawrence Livermore National Laboratory, Livermore, CA, USA
University of Liverpool, Liverpool, UK

Crystallographic representations and machine learning predict inorganic synthesis conditions for arbitrary zeolites, as validated with literature-mined data.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: NONE; SC0019112

OSTI ID:: 2204797

Alternate ID(s):: OSTI ID: 2229578

Journal Information:: Digital Discovery, Journal Name: Digital Discovery Journal Issue: 6 Vol. 2; ISSN DDIIAI; ISSN 2635-098X

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

References (61)

Computer Generation of Hypothetical Zeolites Argente, Estefania; Valero, Soledad; Misturini, Alechania AI-Guided Design and Property Prediction for Zeolites and Nanoporous Materials https://doi.org/10.1002/9781119819783.ch6	book	January 2023
Microporous Magnesium Aluminophosphate STA-1: Synthesis with a Rationally Designed Template and Structure Elucidation by Microcrystal Diffraction Noble, Graham W.; Wright, Paul A.; Lightfoot, Philip Angewandte Chemie International Edition in English, Vol. 36, Issue 12 https://doi.org/10.1002/anie.199700811	journal	February 1997
Criteria for Zeolite Frameworks Realizable for Target Synthesis Li, Yi; Yu, Jihong; Xu, Ruren Angewandte Chemie International Edition, Vol. 52, Issue 6 https://doi.org/10.1002/anie.201206340	journal	January 2013
Tunable CHA/AEI Zeolite Intergrowths with A Priori Biselective Organic Structure‐Directing Agents: Controlling Enrichment and Implications for Selective Catalytic Reduction of NOx Bello‐Jurado, Estefanía; Schwalbe‐Koda, Daniel; Nero, Mathias Angewandte Chemie International Edition, Vol. 61, Issue 28 https://doi.org/10.1002/anie.202201837	journal	May 2022
An Isometry Classification of Periodic Point Sets Anosova, Olga; Kurlin, Vitaliy Lecture Notes in Computer Science https://doi.org/10.1007/978-3-030-76657-3_16	book	January 2021
Structure-direction in zeolite synthesis Lobo, Raul F.; Zones, Stacey I.; Davis, Mark E. Journal of inclusion phenomena and molecular recognition in chemistry, Vol. 21, Issue 1-4 https://doi.org/10.1007/BF00709411	journal	March 1995
Impact of Zeolites on the Petroleum and Petrochemical Industry Vermeiren, W.; Gilson, J. -P. Topics in Catalysis, Vol. 52, Issue 9 https://doi.org/10.1007/s11244-009-9271-8	journal	May 2009
Computationally-Guided Synthesis of the 8-Ring Zeolite AEI Schmidt, Joel E.; Deem, Michael W.; Lew, Christopher Topics in Catalysis, Vol. 58, Issue 7-9 https://doi.org/10.1007/s11244-015-0381-1	journal	April 2015
Zeolites and their synthesis Barrer, Richard M. Zeolites, Vol. 1, Issue 3 https://doi.org/10.1016/S0144-2449(81)80001-2	journal	October 1981
Applications of Zeolites in Sustainable Chemistry Li, Yi; Li, Lin; Yu, Jihong Chem, Vol. 3, Issue 6 https://doi.org/10.1016/j.chempr.2017.10.009	journal	December 2017
Rediscovery of the Importance of Inorganic Synthesis Parameters in the Search for New Zeolites Shin, Jiho; Jo, Donghui; Hong, Suk Bong Accounts of Chemical Research https://doi.org/10.1021/acs.accounts.9b00073	journal	April 2019
The Earth Mover’s Distance as a Metric for the Space of Inorganic Compositions Hargreaves, Cameron J.; Dyer, Matthew S.; Gaultois, Michael W. Chemistry of Materials, Vol. 32, Issue 24 https://doi.org/10.1021/acs.chemmater.0c03381	journal	December 2020
Structural Aspects Affecting Phase Selection in Inorganic Zeolite Synthesis Asselman, Karel; Vandenabeele, Dries; Pellens, Nick Chemistry of Materials, Vol. 34, Issue 24 https://doi.org/10.1021/acs.chemmater.2c03204	journal	November 2022
Computationally Guided Synthesis of SSZ-52: A Zeolite for Engine Exhaust Clean-up Davis, Tracy M.; Liu, Albert Tianxiang; Lew, Christopher M. Chemistry of Materials, Vol. 28, Issue 3 https://doi.org/10.1021/acs.chemmater.5b04578	journal	January 2016
Predicting New Zeolites: A Combination of Thermodynamic and Kinetic Factors Kuznetsova, Ekaterina D.; Blatova, Olga A.; Blatov, Vladislav A. Chemistry of Materials, Vol. 30, Issue 8 https://doi.org/10.1021/acs.chemmater.8b00905	journal	March 2018
Small-Pore Zeolites: Synthesis and Catalysis Dusselier, Michiel; Davis, Mark E. Chemical Reviews, Vol. 118, Issue 11 https://doi.org/10.1021/acs.chemrev.7b00738	journal	May 2018
Data-Driven Design of Biselective Templates for Intergrowth Zeolites Schwalbe-Koda, Daniel; Corma, Avelino; Román-Leshkov, Yuriy The Journal of Physical Chemistry Letters, Vol. 12, Issue 43 https://doi.org/10.1021/acs.jpclett.1c03132	journal	October 2021
Necessity of Heteroatoms for Realizing Hypothetical Aluminophosphate Zeolites: A High-Throughput Computational Approach Li, Lin; Slater, Ben; Yan, Yan The Journal of Physical Chemistry Letters, Vol. 10, Issue 6 https://doi.org/10.1021/acs.jpclett.9b00136	journal	March 2019
Discovering Relationships between OSDAs and Zeolites through Data Mining and Generative Neural Networks Jensen, Zach; Kwon, Soonhyoung; Schwalbe-Koda, Daniel ACS Central Science, Vol. 7, Issue 5 https://doi.org/10.1021/acscentsci.1c00024	journal	April 2021
A Machine Learning Approach to Zeolite Synthesis Enabled by Automatic Literature Data Extraction Jensen, Zach; Kim, Edward; Kwon, Soonhyoung ACS Central Science, Vol. 5, Issue 5 https://doi.org/10.1021/acscentsci.9b00193	journal	April 2019
Searching Organic Structure Directing Agents for the Synthesis of Specific Zeolitic Structures: An Experimentally Tested Computational Study Sastre, German; Cantin, Angel; Diaz-Cabañas, Maria Jose Chemistry of Materials, Vol. 17, Issue 3 https://doi.org/10.1021/cm049912g	journal	February 2005
The Zeolite Conundrum: Why Are There so Many Hypothetical Zeolites and so Few Observed? A Possible Answer from the Zeolite-Type Frameworks Perceived As Packings of Tiles Blatov, Vladislav A.; Ilyushin, Gregory D.; Proserpio, Davide M. Chemistry of Materials, Vol. 25, Issue 3, p. 412-424 https://doi.org/10.1021/cm303528u	journal	January 2013
The Hydrothermal Synthesis of Zeolites: History and Development from the Earliest Days to the Present Time Cundy, Colin S.; Cox, Paul A. Chemical Reviews, Vol. 103, Issue 3, p. 663-702 https://doi.org/10.1021/cr020060i	journal	March 2003
Synthesis Design and Structure of a Multipore Zeolite with Interconnected 12- and 10-MR Channels Moliner, Manuel; Willhammar, Tom; Wan, Wei Journal of the American Chemical Society, Vol. 134, Issue 14 https://doi.org/10.1021/ja301082n	journal	April 2012
A Working Hypothesis for Broadening Framework Types of Zeolites in Seed-Assisted Synthesis without Organic Structure-Directing Agent Itabashi, Keiji; Kamimura, Yoshihiro; Iyoki, Kenta Journal of the American Chemical Society, Vol. 134, Issue 28 https://doi.org/10.1021/ja3022335	journal	July 2012
Cooperative and Competitive Occlusion of Organic and Inorganic Structure-Directing Agents within Chabazite Zeolites Influences Their Aluminum Arrangement Di Iorio, John R.; Li, Sichi; Jones, Casey B. Journal of the American Chemical Society, Vol. 142, Issue 10 https://doi.org/10.1021/jacs.9b13817	journal	February 2020
De novo design of structure-directing agents for the synthesis of microporous solids Lewis, Dewi W.; Willock, David J.; Catlow, C. Richard A. Nature, Vol. 382, Issue 6592 https://doi.org/10.1038/382604a0	journal	August 1996
Ordered porous materials for emerging applications Davis, Mark E. Nature, Vol. 417, Issue 6891, p. 813-821 https://doi.org/10.1038/nature00785	journal	June 2002
A zeolite family with expanding structural complexity and embedded isoreticular structures Guo, Peng; Shin, Jiho; Greenaway, Alex G. Nature, Vol. 524, Issue 7563 https://doi.org/10.1038/nature14575	journal	July 2015
Synthesis of ‘unfeasible’ zeolites Mazur, Michal; Wheatley, Paul S.; Navarro, Marta Nature Chemistry, Vol. 8, Issue 1 https://doi.org/10.1038/nchem.2374	journal	October 2015
In silico screening of carbon-capture materials Lin, Li-Chiang; Berger, Adam H.; Martin, Richard L. Nature Materials, Vol. 11, Issue 7 https://doi.org/10.1038/nmat3336	journal	May 2012
Design of zeolite by inverse sigma transformation Verheyen, Elke; Joos, Lennart; Van Havenbergh, Kristof Nature Materials, Vol. 11, Issue 12 https://doi.org/10.1038/nmat3455	journal	October 2012
Mapping uncharted territory in ice from zeolite networks to ice structures Engel, Edgar A.; Anelli, Andrea; Ceriotti, Michele Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-04618-6	journal	June 2018
Linking synthesis and structure descriptors from a large collection of synthetic records of zeolite materials Muraoka, Koki; Sada, Yuki; Miyazaki, Daiki Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-12394-0	journal	October 2019
Machine learning-assisted crystal engineering of a zeolite Li, Xinyu; Han, He; Evangelou, Nikolaos Nature Communications, Vol. 14, Issue 1 https://doi.org/10.1038/s41467-023-38738-5	journal	May 2023
Accurate large-scale simulations of siliceous zeolites by neural network potentials Erlebach, Andreas; Nachtigall, Petr; Grajciar, Lukáš npj Computational Materials, Vol. 8, Issue 1 https://doi.org/10.1038/s41524-022-00865-w	journal	August 2022
Graph similarity drives zeolite diffusionless transformations and intergrowth Schwalbe-Koda, Daniel; Jensen, Zach; Olivetti, Elsa Nature Materials, Vol. 18, Issue 11 https://doi.org/10.1038/s41563-019-0486-1	journal	October 2019
Emerging applications of zeolites in catalysis, separation and host–guest assembly Li, Yi; Yu, Jihong Nature Reviews Materials, Vol. 6, Issue 12 https://doi.org/10.1038/s41578-021-00347-3	journal	August 2021
SciPy 1.0: fundamental algorithms for scientific computing in Python Virtanen, Pauli; Gommers, Ralf; Oliphant, Travis E. Nature Methods https://doi.org/10.1038/s41592-019-0686-2	journal	February 2020
From local explanations to global understanding with explainable AI for trees Lundberg, Scott M.; Erion, Gabriel; Chen, Hugh Nature Machine Intelligence, Vol. 2, Issue 1 https://doi.org/10.1038/s42256-019-0138-9	journal	January 2020
Synthesis of new zeolite structures Li, Jiyang; Corma, Avelino; Yu, Jihong Chemical Society Reviews, Vol. 44, Issue 20 https://doi.org/10.1039/C5CS00023H	journal	January 2015
Strategies to control zeolite particle morphology Li, Shiying; Li, Junfen; Dong, Mei Chemical Society Reviews, Vol. 48, Issue 3 https://doi.org/10.1039/C8CS00774H	journal	January 2019
Ranking the synthesizability of hypothetical zeolites with the sorting hat Helfrecht, Benjamin A.; Pireddu, Giovanni; Semino, Rocio Digital Discovery, Vol. 1, Issue 6 https://doi.org/10.1039/D2DD00056C	journal	January 2022
Understanding formation thermodynamics of structurally diverse zeolite oligomers with first principles calculations Hong, Sungil; Mallette, Adam J.; Neeway, James J. Dalton Transactions, Vol. 52, Issue 5 https://doi.org/10.1039/D2DT02764J	journal	January 2023
Machine learning accelerated high-throughput screening of zeolites for the selective adsorption of xylene isomers Hewitt, Daniel; Pope, Tom; Sarwar, Misbah Chemical Science, Vol. 13, Issue 44 https://doi.org/10.1039/D2SC03351H	journal	January 2022
A database of new zeolite-like materials Pophale, Ramdas; Cheeseman, Phillip A.; Deem, Michael W. Physical Chemistry Chemical Physics, Vol. 13, Issue 27 https://doi.org/10.1039/c0cp02255a	journal	January 2011
A new kind of atlas of zeolite building blocks Helfrecht, Benjamin A.; Semino, Rocio; Pireddu, Giovanni The Journal of Chemical Physics, Vol. 151, Issue 15 https://doi.org/10.1063/1.5119751	journal	October 2019
Enantiomerically enriched, polycrystalline molecular sieves Brand, Stephen K.; Schmidt, Joel E.; Deem, Michael W. Proceedings of the National Academy of Sciences, Vol. 114, Issue 20 https://doi.org/10.1073/pnas.1704638114	journal	May 2017
On representing chemical environments Bartók, Albert P.; Kondor, Risi; Csányi, Gábor Physical Review B, Vol. 87, Issue 18 https://doi.org/10.1103/PhysRevB.87.184115	journal	May 2013
Incompleteness of Atomic Structure Representations Pozdnyakov, Sergey N.; Willatt, Michael J.; Bartók, Albert P. Physical Review Letters, Vol. 125, Issue 16 https://doi.org/10.1103/PhysRevLett.125.166001	journal	October 2020
Unraveling the Perplexing Structure of the Zeolite SSZ-57 Baerlocher, C.; Weber, T.; McCusker, L. B. Science, Vol. 333, Issue 6046 https://doi.org/10.1126/science.1207466	journal	August 2011
The Framework Topology of ZSM-18, a Novel Zeolite Containing Rings of Three (Si,Al)-O Species Lawton, Stephen L.; Rohrbaugh, Wayne J. Science, Vol. 247, Issue 4948 https://doi.org/10.1126/science.247.4948.1319	journal	March 1990
“Ab initio” synthesis of zeolites for preestablished catalytic reactions Gallego, Eva María; Portilla, M. Teresa; Paris, Cecilia Science, Vol. 355, Issue 6329 https://doi.org/10.1126/science.aal0121	journal	March 2017
A priori control of zeolite phase competition and intergrowth with high-throughput simulations Schwalbe-Koda, Daniel; Kwon, Soonhyoung; Paris, Cecilia Science, Vol. 374, Issue 6565 https://doi.org/10.1126/science.abh3350	journal	October 2021
Synthesis of thermally stable SBT and SBS/SBT intergrowth zeolites Lee, Hwajun; Shin, Jiho; Lee, Kyounghwan Science, Vol. 373, Issue 6550 https://doi.org/10.1126/science.abi7208	journal	July 2021
XGBoost: A Scalable Tree Boosting System Chen, Tianqi; Guestrin, Carlos Proceedings of the 22nd ACM SIGKDD International Conference on Knowledge Discovery and Data Mining - KDD '16 https://doi.org/10.1145/2939672.2939785	conference	January 2016
Synthesis of zeolites in the absence of organic structure-directing agents: factors governing crystal selection and polymorphism Oleksiak, Matthew D.; Rimer, Jeffrey D. Reviews in Chemical Engineering, Vol. 30, Issue 1 https://doi.org/10.1515/revce-2013-0020	journal	January 2014
Stacking disorders in zeolites and open-frameworks – structure elucidation and analysis by electron crystallography and X-ray diffraction Willhammar, Tom; Zou, Xiaodong Zeitschrift für Kristallographie - Crystalline Materials, Vol. 228, Issue 1 https://doi.org/10.1524/zkri.2012.1564	journal	January 2013
Average minimum distances of periodic point sets – foundational invariants for mapping periodic crystals Widdowson, Daniel; Mosca, Marco M.; Pulido, Angeles MATCH Communications in Mathematical and in Computer Chemistry, Vol. 87, Issue 3 https://doi.org/10.46793/match.87-3.529W	journal	December 2021
UMAP: Uniform Manifold Approximation and Projection for Dimension Reduction McInnes, Leland; Healy, John; Melville, James arXiv https://doi.org/10.48550/arXiv.1802.03426	preprint	January 2018
Pointwise distance distributions of periodic point sets Widdowson, Daniel; Kurlin, Vitaliy arXiv https://doi.org/10.48550/arXiv.2108.04798	preprint	January 2021

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