where the decision variable y indicates a candidate molecule inside the chemical design 135 space of all possible molecular structures Y. Depending on the specific process system being analyzed, the objective function (Equation (1a)) can take the form of, for example, minimizing energy demand of a distillation column or maximizing the distribution coefficient of an extraction solvent. Please note that maximization and minimization problems can be easily converted into one another. Meanwhile, the thermodynamic model and process model used for CAMD can be formulated as equality constraints (Equation (1b)), for example, a liquid-liquid equilibrium, and inequality constraints (Equation (1c)), e.g., molecular size.