Topological data analysis enhanced prediction of hydrogen storage in metal–organic frameworks (MOFs)
Shivanshu Shekhar, Chandra Chowdhury
Abstract
Machine learning model has been developed for the prediction of hydrogen storage capacity of MOFs. To account the complex structure of MOFs, persistent homology is used.
Topics & Concepts
Metal-organic frameworkHydrogen storagePersistent homologyTopological data analysisTopology (electrical circuits)Computer scienceMaterials scienceHydrogenData miningChemistryEngineeringAlgorithmOrganic chemistryElectrical engineeringAdsorptionTopological and Geometric Data AnalysisMachine Learning in Materials ScienceComputational Drug Discovery Methods