Fig. 1. Inverse design (top), as opposed to a typical computational-experimental discovery workflow (below). Ideally, the precursor structures could be designed directly from the desired properties, considering the synthesis and formulation of the material. Instead, typically researchers start from databases of precursors used to construct molecules in silico and calculate the properties of the modelled material using quantum chemistry or machine learning techniques (blue route). Sometimes, data-driven approaches can be used to predict the material properties directly from the precursor structures or properties (green route). The main question stays the same: can both the precursors and the material in its correct form to achieve the desired properties actually be synthesised?