Sequential construction of stable nitrogen–oxygen compounds using high-throughput quantum mechanical calculations and customized machine learning model
Chenyue Wang, Lei Zhang, Chuanyue Chen, Kaile Dou, Jinya Zhang, Chongyang Li, Michael Gozin, Weibo Zhao, Chunlin He, Siping Pang
Abstract
The machine learning-driven approach and sequential construction strategy enabled the design of 168 nitrogen–oxygen compounds. High-throughput calculations identified 106 stable candidates, some rivaling N 2 O 4 , with potential for space exploration.
Topics & Concepts
ThroughputQuantumComputer scienceOxygenNitrogenQuantum chemicalArtificial intelligenceMachine learningChemistryPhysicsOrganic chemistryQuantum mechanicsWirelessMoleculeTelecommunicationsCatalysis and Oxidation ReactionsMachine Learning in Materials ScienceCatalytic Processes in Materials Science