They are divided by the target values to get the relative deviations, squared to eliminate the sign, and scaled by a weighting factor ω. The target values consist of f QM i , i = 1, . . . , n, containing the i-th RCE obtained from QM calculations (i.e. a single-molecular target property). For this work there are 96 unique RCE of n-octane (n = 96) that are obtained at an MP2.5/AVTZ theory level . The f exp j , j = 1, . . . , m, part contains the j-th experimentally obtained bulk-phase density (i.e. a multi-molecular target property). In this work, n-octane's bulk-phase density at 293.13 K and 1 bar pressure is used . The associated WFs are ω MM i and ω MD j , which allows control of the relative importance of the optimization objectives. The number of individual properties in each domain is denoted with n and m. Note that any number of additional properties can be added to the optimization by adding a suitable term to the loss function.