Predicting Kováts Retention Indices Using Graph Neural Networks
Chen Qu, Barry I. Schneider, Anthony J. Kearsley, Walid Keyrouz, Thomas C. Allison
Topics & Concepts
Kovats retention indexNISTArtificial neural networkChemistryGraphArtificial intelligenceConvolutional neural networkColumn (typography)Deep learningComputer sciencePattern recognition (psychology)Machine learningChromatographyGas chromatographyFrame (networking)TelecommunicationsTheoretical computer scienceNatural language processingComputational Drug Discovery MethodsMachine Learning in Materials ScienceMetabolomics and Mass Spectrometry Studies