Pétuya, Rémi 
ORCID: 0000-0002-3118-6966, 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, 134 (9).
Abstract
<jats:title>Abstract</jats:title><jats:p>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.</jats:p>
| Item Type: | Article |
|---|---|
| Divisions: | Faculty of Science and Engineering > School of Physical Sciences |
| Depositing User: | Symplectic Admin |
| Date Deposited: | 07 Feb 2022 11:26 |
| Last Modified: | 06 Sep 2023 20:28 |
| DOI: | 10.1002/ange.202114573 |
| Open Access URL: | https://onlinelibrary.wiley.com/doi/10.1002/ange.2... |
| Related URLs: | |
| URI: | https://livrepository.liverpool.ac.uk/id/eprint/3148397 |
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