Deep graph convolutional network for small-molecule retention time prediction
Qiyue Kang, Pengfei Fang, Shuai Zhang, Huachuan Qiu, Zhenzhong Lan
Topics & Concepts
ResidualConvolutional neural networkGraphMean squared prediction errorTest setMean absolute percentage errorArtificial intelligencePattern recognition (psychology)ChemistryComputer scienceAlgorithmArtificial neural networkTheoretical computer scienceComputational Drug Discovery MethodsMetabolomics and Mass Spectrometry StudiesMachine Learning in Materials Science