Unsupervised machine learning for unbiased chemical classification in X-ray absorption spectroscopy and X-ray emission spectroscopy
Samantha Tetef, Niranjan Govind, Gerald T. Seidler
Abstract
, the ability to reliably classify without user bias and to discover unexpected chemical signatures for XANES and VtC-XES, likely generalize to other systems as well as to other one-dimensional chemical spectroscopies.
Topics & Concepts
XANESArtificial intelligenceAutoencoderValence (chemistry)Unsupervised learningSpectroscopyChemistryPrincipal component analysisEmbeddingMachine learningSpectral linePattern recognition (psychology)Computer scienceArtificial neural networkPhysicsOrganic chemistryAstronomyQuantum mechanicsMachine Learning in Materials ScienceComputational Drug Discovery MethodsX-ray Spectroscopy and Fluorescence Analysis