Putting an End to the Handcuffs of the Periodic Table: Using Atomic Features for Predicting Detonation Velocity

ABSTRACT In this study, a Gaussian process regressor is used to predict the detonation velocity. As features atomic values were used, which allows the application of the model to explosives of any elemental compositions. This approach does not require reparameterization for every element and can provide useful estimations for the detonation velocity of explosives. For initial validation purposes, this study will interpolate from materials containing elements from the first and second periods to explosives‐containing materials in the third period.