Active learning and neural network potentials accelerate molecular screening of ether-based solvate ionic liquids
Wujie Wang, Tzuhsiung Yang, William H. Harris, Rafael Gómez‐Bombarelli
Abstract
SILs with higher binding affinity and electrochemical stability than the reference compounds are identified. Lastly, their properties are related to the geometry of the coordination sphere.
Topics & Concepts
Ionic liquidEtherIonic bondingArtificial neural networkChemistryCombinatorial chemistryComputer scienceIonOrganic chemistryMachine learningCatalysisMachine Learning in Materials ScienceIonic liquids properties and applicationsElectronic and Structural Properties of Oxides