Approaches, techniques, and mechanisms are disclosed for predicting molecular electronic structural information. According to one embodiment, quantum simulation results are generated for a molecule based on a quantum simulation of an electronic structure of the molecule. The quantum simulation of the electronic structure of the molecule is performed with quantum processing units. An input vector comprising data field values derived from the quantum simulation results for the molecule is created. An electronic structural information prediction model is applied to generate, based at least in part on the input vector, predicted electronic structural information for the molecule.