Active Learning for Generalizable Detonation Performance Prediction of Energetic Materials

TL;DR

This paper presents an active learning workflow combining DFT, neural networks, and Bayesian optimization to efficiently predict detonation performance of energetic materials, resulting in a large database and new chemical insights.

Contribution

It introduces a novel active learning approach that significantly expands the dataset and improves predictive accuracy for energetic materials across vast chemical space.

Findings

Achieved R² > 0.98 in predicting detonation performance.

Created the largest publicly available database of CHNO explosives.

Identified oxygen balance as the key factor influencing detonation performance.

Abstract

The discovery of new energetic materials is critical for advancing technologies from defense to private industry. However, experimental approaches remain slow and expensive while computational alternatives require accurate material property inputs that are often costly to obtain, limiting their ability to efficiently predict detonation performance across a vast chemical space. We address this challenge through an active learning strategy that integrates density functional theory calculations, thermochemical modeling, message-passing neural networks, and Bayesian optimization. The resulting high-throughput workflow iteratively expands the training dataset by selecting new molecules in a targeted manner that balances the exploration of broad chemical space with the exploitation of promising high-performing candidates. This approach yields the largest publicly available database of potential CHNO explosives drawn from an initial pool of more than 70 billion candidates and a generalizable surrogate model capable of accurately predicting detonation performance (R$^2$ > 0.98). Feature importance analysis on this largest-to-date dataset reveals that oxygen balance is the dominant driver of detonation performance, complemented by contributions from local electronic structure, density, and the presence of specific functional groups. Cheminformatics analysis highlights how energetic materials with similar performance metrics tend to cluster in distinct chemical spaces offering a clearer direction for future synthesis studies. Together, the surrogate model, database, and resulting chemical insights provide a valuable foundation for high-throughput screening and targeted discovery of new energetic materials spanning diverse and previously unexplored regions of chemical space.