ArticleJournal of chemical theory and computation2025
Machine Learning Densities, Detonation Velocities, and Formation Enthalpies of Energetic Materials Using Quantum Chemistry Descriptors.
Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
The prediction of detonation parameters is a challenging task requiring to bridge the gap between microscopic molecular features and macroscopic materials properties. Whereas traditional routes are concerned with empirical equations, we present a machine learning approach to this task here. Our approach capitalizes on molecular descriptors from high-level quantum chemistry as input to produce models fitted against experimental reference data to model three key quantities: the crystalline density, the detonation velocity, and the heat of formation. To determine the detonation products, we use a new nonempirical product optimization scheme, maximizing the heat release, which is extensible to any molecular composition. We find, for all three properties, that the machine-learned results significantly surpass standard rule-based schemes. Finally, we present an all
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