High-throughput design of energetic molecules
Jian Liu, Shicao Zhao, Bowen Duan, Xudong He, Chunming Yang, Xuemei Pu, Xinben Zhang, Yonghao Xiao, Fude Nie, Wen Qian, Geng Li, Chaoyang Zhang
Abstract
High-throughput design of energetic molecules implemented by molecular docking, AI-aided molecular design, an automated computation workflow, a structure−property database, deep learning QSPRs and an easy-to-use platform.
Topics & Concepts
WorkflowThroughputComputer scienceComputationComputer architectureDatabaseProgramming languageTelecommunicationsWirelessEnergetic Materials and CombustionMachine Learning in Materials ScienceAdvanced Chemical Physics Studies