Accelerating the discovery of energetic melt-castable materials by a high-throughput virtual screening and experimental approach
Siwei Song, Fang Chen, Yi Wang, Kangcai Wang, Yan Mi, Qinghua Zhang
Abstract
Potential energetic melt-castable materials were screened out by machine-learning assisted high-throughput virtual screening from a generated chemical space, then eight compounds were synthesized and characterized.
Topics & Concepts
ThroughputHigh-throughput screeningVirtual screeningMaterials scienceComputer scienceProcess engineeringNanotechnologyChemistryEngineeringWirelessOperating systemBiochemistryMolecular dynamicsComputational chemistryEnergetic Materials and CombustionMachine Learning in Materials ScienceComputational Drug Discovery Methods