Predicting human olfactory perception based on molecular structure is described. Molecular descriptor data indicative of molecular descriptors associated with a group of molecular samples can be obtained. Olfactory perception indicator (OPI) data for a set of OPIs can also be obtained with respect to the molecular samples. A training model can be executed on the molecular descriptor data and the OPI data to yield an output model that correlates molecular attributes with OPIs for a single individual or across an aggregate of individuals. The output model can be used to predict olfactory perception for a particular compound or mixture based on which OPIs are correlated with molecular descriptors of the compound or mixture in the output model. The output model can also be inverted and used to identify molecular descriptors that are correlated with a desired set of OPIs. A molecular construct having the molecular descriptors can then be generated.