Transfer learning for small molecule retention predictions
Sergey Osipenko, Kazii Botashev, Е. Н. Николаев, Yury Kostyukevich
Topics & Concepts
Transfer of learningArtificial intelligenceCheminformaticsMachine learningRandom forestSupport vector machineComputer scienceGradient boostingSet (abstract data type)Artificial neural networkChemistryBoosting (machine learning)Projection (relational algebra)Data setMolecular descriptorTraining setEnsemble learningQuantitative structure–activity relationshipAlgorithmProgramming languageComputational chemistryComputational Drug Discovery MethodsMachine Learning in Materials ScienceMetabolomics and Mass Spectrometry Studies