Although it does not stand as a strict rule, the calculations for all molecules in both sets (test and training) should be carried out as consistently as possible. This would mean that the level of theory at all different stages (conformer search, optimisation, calculation of frequencies, etc...) should be the same. The same also applies to non-structure based methods. For example, if a regression is used, the same model should be applied to all systems. However, it is expectable that some parameters of the protocol might change. For example, in some systems conformational searches might be skipped altogether, or carry different parameters due to the range of molecular sizes. It is also possible that some geometry optimisation criteria will be adapted. These computational details are expected to be provided at the end of the challenge.