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Prediction of Metal-Organic Frameworks with Phase Transition via Machine Learning.

Grigory V KarsakovVladimir P ShirobokovAlena KulakovaValentin A Milichko
Published in: The journal of physical chemistry letters (2024)
Metal-organic frameworks (MOFs) possess a virtually unlimited number of potential structures. Although the latter enables an efficient route to control the structure-related functional properties of MOFs, it still complicates the prediction and searching for an optimal structure for specific application. Next to prediction of the MOFs for gas sorption/separation and catalysis via machine learning (ML), we report on ML to find MOFs demonstrating a phase transition (PT). On the basis of an available QMOF database (7463 frameworks), we create and train the autoencoder followed by training the classifier of MOFs from a unique database with experimentally confirmed PT. This makes it possible to identify MOFs with a high potential for PT and evaluate the most likely stimulus for it (guest molecules or temperature/pressure). The formed list of available MOFs for PT allows us to discuss their structural features and opens an opportunity to search for phase change MOFs for diverse physical/chemical application.
Keyphrases
  • metal organic framework
  • machine learning
  • high resolution
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  • sewage sludge