Machine-Learning Prediction of Metal-Organic Framework Guest Accessibility from Linker and Metal Chemistry

Petuya, Remi, Durdy, Samantha, Antypov, Dmytro ORCID: 0000-0003-1893-7785, Gaultois, Michael W ORCID: 0000-0003-2172-2507, Berry, Neil G ORCID: 0000-0003-1928-0738, Darling, George R ORCID: 0000-0001-9329-9993, Katsoulidis, Alexandros P ORCID: 0000-0003-0860-7440, Dyer, Matthew S ORCID: 0000-0002-4923-3003 and Rosseinsky, Matthew J ORCID: 0000-0002-1910-2483 (2022) Machine-Learning Prediction of Metal-Organic Framework Guest Accessibility from Linker and Metal Chemistry ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 61 (9). e202114573-. ISSN 1433-7851, 1521-3773

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Abstract

The choice of metal and linker together define the structure and therefore the guest accessibility of a metal-organic framework (MOF), but the large number of possible metal-linker combinations makes the selection of components for synthesis challenging. We predict the guest accessibility of a MOF with 80.5 % certainty based solely on the identity of these two components as chosen by the experimentalist, by decomposing reported experimental three-dimensional MOF structures in the Cambridge Structural Database into metal and linker and then learning the connection between the components’ chemistry and the MOF porosity. Pore dimensions of the guest-accessible space are classified into four ranges with three sequential models. Both the dataset and the predictive models are available to download and offer simple guidance in prioritization of the choice of the components for exploratory MOF synthesis for separation and catalysis based on guest accessibility considerations.

Item Type:	Article
Uncontrolled Keywords:	Database, Guest accessibility, Machine learning, Metal-organic frameworks, Porosity
Divisions:	Faculty of Science & Engineering > School of Physical Sciences
Depositing User:	Symplectic Admin
Date Deposited:	24 Jan 2022 10:52
Last Modified:	16 Jun 2026 10:48
DOI:	10.1002/anie.202114573
Open Access URL:	https://doi.org/10.1002/anie.202114573
Related Websites:	Author Publisher
URI:	https://livrepository.liverpool.ac.uk/id/eprint/3147534
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