Multi-objective optimization strategy for green solvent design <i>via</i> a deep generative model learned from pre-set molecule pairs
Jun Zhang, Qin Wang, Huaqiang Wen, Vincent Gerbaud, Saimeng Jin, Weifeng Shen
Abstract
Green solvent design is usually a multi-objective optimization problem that requires identification of a set of solvent molecules to balance multiple, often trade-off, properties.
Topics & Concepts
SolventSet (abstract data type)MoleculeComputer scienceGenerative grammarChemistryMathematical optimizationBiochemical engineeringCombinatorial chemistryOrganic chemistryMathematicsArtificial intelligenceEngineeringProgramming languageComputational Drug Discovery MethodsChemistry and Chemical EngineeringProcess Optimization and Integration