Uncovering electronic and geometric descriptors of chemical activity for metal alloys and oxides using unsupervised machine learning
Jacques A. Esterhuizen, Bryan R. Goldsmith, Suljo Linic
Topics & Concepts
Principal component analysisElectronic structureChemisorptionMetalArtificial intelligenceUnsupervised learningBiological systemComputer scienceMaterials scienceCatalysisPattern recognition (psychology)ChemistryMachine learningComputational chemistryMetallurgyBiologyBiochemistryMachine Learning in Materials ScienceComputational Drug Discovery MethodsElectrochemical Analysis and Applications