Combining crystal graphs and domain knowledge in machine learning to predict metal-organic frameworks performance in methane adsorption
Ruihan Wang, Yurong Zou, Chunchun Zhang, Xin Wang, Mingli Yang, Dingguo Xu
Topics & Concepts
MethaneAdsorptionComputer scienceMetal-organic frameworkEmbeddingGraphPorosityForce field (fiction)Correlation coefficientMaterials scienceAlgorithmChemistryArtificial intelligenceMachine learningTheoretical computer sciencePhysical chemistryOrganic chemistryComposite materialMetal-Organic Frameworks: Synthesis and ApplicationsMachine Learning in Materials ScienceHydrocarbon exploration and reservoir analysis