Crystal graph convolution neural networks for fast and accurate prediction of adsorption ability of Nb<sub>2</sub>CT<sub><i>x</i></sub> towards Pb(<scp>ii</scp>) and Cd(<scp>ii</scp>) ions
Zeeshan Haider Jaffari, Ather Abbas, Muhammad Umer, Eun-Sik Kim, Kyung Hwa Cho
Abstract
Precisely measuring the adsorption capability of materials towards toxic heavy metal ions in aqueous solution is essential for the synthesis of effective novel adsorbents.
Topics & Concepts
Convolution (computer science)GraphAdsorptionArtificial neural networkCrystal (programming language)Convolutional neural networkComputer scienceMaterials scienceMineralogyChemistryCrystallographyArtificial intelligencePhysical chemistryTheoretical computer scienceProgramming languageMXene and MAX Phase MaterialsChemical Synthesis and CharacterizationMetal-Organic Frameworks: Synthesis and Applications