Accelerating Molecular Design of Cage Energetic Materials with Zero Oxygen Balance through Large-Scale Database Search
Linyuan Wen, Tao Yu, Weipeng Lai, Jinwen Shi, Maochang Liu, Yingzhe Liu, Bozhou Wang
Abstract
Domain-related knowledge promoted high-throughput cage scaffold screening from the ZINC15 database containing over 130 000 scaffolds and cooperated with combinatorial design to alleviate the lack of cage energetic materials. A dozen candidates were discovered that show excellent energy and safety performance, confirming the effectiveness of our strategy.
Topics & Concepts
CageThroughputDatabaseComputer scienceDomain (mathematical analysis)Scale (ratio)DozenEnergy balanceChemistryPhysicsEngineeringMathematicsStructural engineeringThermodynamicsQuantum mechanicsWirelessTelecommunicationsArithmeticMathematical analysisEnergetic Materials and CombustionMachine Learning in Materials ScienceThermal and Kinetic Analysis