The history of chemical discovery has been punctuated by computational and theoretical developments. Evolving from empirical observation, increasingly systematised experimentation allowed for the development of theoretical underpinnings, which in turn afforded the paradigm shifting application of computational techniques, which has since co-evolved with the development of the technologies upon which they are run. Recent years have seen the emergence of data-driven techniques and technologies for building powerful models, appearing to enable us to side-step the requirement for expensive physical simulations – replacing them with highly performant, but black-box alternatives. [more]