SKM 2023 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 68: Focus Session: Making Experimental Data F.A.I.R. – New Concepts for Research Data Management II (joint session O/TT)
TT 68.8: Vortrag
Freitag, 31. März 2023, 11:45–12:00, WIL A317
A step towards predicting synthesis conditions of metal-organic frameworks — •Dinga Wonanke1, Thomas Heine2, and Christof Wöll1 — 1Institut für Funktionelle Grenzflächen (IFG), Karlsruher , Germany — 2Faculty of Chemistry and Food Chemistry,Dresden, Germany
The process of synthesising metal-organic frameworks (MOFs) falls under a branch of chemistry known as reticular chemistry. Here, well defined crystalline compounds are synthesised from a well thought out design principle by linking predefined building blocks under specific conditions. Although, this approach appears to be intuitive, the synthesis of any novel MOF still follows the conventional approach that begins with a thorough literature survey to explore reagents, calculations of aliquots and finally a series of time consuming and stressful trial-and-error syntheses. Consequently, although millions of stable hypothetical MOFs with interesting properties have been predicted, only approximately 100 thousand crystal structures of MOFs currently exist in the Cambridge Structural Database (CSD). Indicating a significant bottleneck in the intelligent design of novel stable MOFs with targeted properties.
In this talk, we will present an overview of our journey to design a new machine learning algorithm for predicting the synthesis condition of existing and hypothetical MOFs. We will discuss our experiences and challenges in mining and curating the MOF subset in the CSD. Finally, we will present our new MOF database that maps every MOF to its experimental synthetic conditions.