Three-Tier Strategy for Screening High-Energy Molecules Using Structure–Property Relationship Modeling Approaches

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Experimental determination of the explosive properties of chemicals is a tedious, time- and resource-intensive, and involved risk. In this study, we have established a three-tier structure–property relationship (SPR) modeling strategy for screening the chemicals for their explosive behavior. Accordingly, qualitative (ternary classification: nonexplosive, ideal and nonideal explosive), semiquantitative (binary classification: industrial and high explosive), and quantitative SPR models based on decision tree forest (DTF) and decision tree boost (DTB) algorithms were developed for discriminating the chemicals in different categories and predicting the detonation velocity (DV) of ideal and lower flammability limit (LFL) of nonideal explosives in accordance with the OECD guidelines. The statistical quality and external predictive power of the developed SPR models were evaluated through the internal and external validation procedures. In the test set, the qualitative and semiquantitative SPR models (DTF, DTB) r...