Implementation of predictive models: Practical aspects

Due to their lack of maturity, models for evaluating sensitivities from molecular structure have so far been relatively little used for the design of new energetic materials. The selection of molecules of potential interest is mostly driven by theoretical performances, which can be evaluated on the basis of well-established procedures. However, given the tremendous costs associated with experimentation involving such hazardous compounds, there is a clear interest in estimating relevant sensitivity criteria first. This chapter reviews practical aspects associated with the implementation of sensitivity models in a production setting, showing how to leverage the limited amount of data typically available to energetic material designers in view of obtaining reasonable sensitivity estimates for novel synthesis targets.