High precision deep-learning model combined with high-throughput screening to discover fused [5,5] biheterocyclic energetic materials with excellent comprehensive properties

Abstract

In this study, we used D-MPNN embedded with features to rapid discovery of 6,7-trinitro-3H-pyrrolo[1,2-b][1,2,4]triazo-5-amine with high energy and excellent thermal stability. DFT calculations prove the performances of the targeting molecule.