Environmental toxicity risk evaluation of nitroaromatic compounds: Machine learning driven binary/multiple classification and design of safe alternatives
Yuxing Hao, Tengjiao Fan, Guohui Sun, Feifan Li, Na Zhang, Lijiao Zhao, Rugang Zhong
Topics & Concepts
Random forestBinary classificationTest setPredictive modellingComputer scienceCross-validationArtificial intelligenceMachine learningApplicability domainGraphBinary numberTraining setSet (abstract data type)Quantitative structure–activity relationshipSupport vector machineMathematicsProgramming languageArithmeticTheoretical computer scienceComputational Drug Discovery MethodsEnvironmental Toxicology and EcotoxicologyEffects and risks of endocrine disrupting chemicals