) ("pure only"): Includes only density , and enthalpy of vaporization Δ , data points. This is the type of training set which has most commonly been used for training the non-bonded interaction force field parameters, and is therefore included as a historical baseline. 2. (Δ ( ), ( )) ("mixture only"): Includes only density ( ) and enthalpy of mixing Δ ( ) data points measured for binary mixtures. This data set allows us to explore whether mixture data alone is sufficient to constrain the non-bonded force field parameters during training, and if force field trained without pure compound data points will be able to accurately reproduce pure compound data.