Shedding light on “Black Box” machine learning models for predicting the reactivity of HO radicals toward organic compounds
Shifa Zhong, Kai Zhang, Dong Wang, Huichun Zhang
Topics & Concepts
Mean squared errorSpurious relationshipQuantitative structure–activity relationshipArtificial neural networkMean absolute errorArtificial intelligenceSupport vector machineGradient boostingBoosting (machine learning)Machine learningReactivity (psychology)Pattern recognition (psychology)Molecular descriptorEnsemble learningComputer scienceMathematicsBiological systemStatisticsRandom forestMedicineBiologyAlternative medicinePathologyComputational Drug Discovery MethodsChemistry and Chemical EngineeringFree Radicals and Antioxidants