Leave-one-ion-out cross-validation for assisting in developing robust QSPR models of ionic liquids
Xiao Liu, Mengxian Yu, Qingzhu Jia, Fangyou Yan, Yin‐Ning Zhou, Qiang Wang
Topics & Concepts
Quantitative structure–activity relationshipChemistryWork (physics)Model validationRobustness (evolution)ThermodynamicsCross-validationBiological systemComputational chemistryComputer scienceStereochemistryMachine learningPhysicsBiologyBiochemistryGeneData scienceIonic liquids properties and applicationsChemistry and Chemical EngineeringComputational Drug Discovery Methods