Physical Chemistry Chemical Physics · 2021 · 53 citations · 87 references
Natural SciencesChemistryMaterials ScienceComputational ChemistryMachine LearningSpectroscopyEnsemble MethodsPrincipal Component AnalysisRepresentation LearningUnsupervised LearningX-ray Data AnalysisX-ray SpectroscopyChemical Structure ClassificationElectronic Structure AnalysisT-distributed Stochastic Neighbor EmbeddingUnsupervised ClassificationX-ray Absorption SpectroscopyX-ray Emission SpectroscopyX-ray SpectraX-ray Spectral Analysis
, 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.
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