Polyuniverse: generation of a large-scale polymer library using rule-based polymerization reactions for polymer informatics
Tianle Yue, Jianxin He, Ying Li
Abstract
We collected extensive small molecule compounds from GDB-17, GDB-13, and PubChem and selected polymerization reaction pathways for eight types of polymers, to generate hundreds of quadrillions of hypothetical polymer structures.
Topics & Concepts
PolymerPolymerizationScale (ratio)InformaticsPolymer scienceComputer scienceMaterials scienceEngineeringComposite materialPhysicsElectrical engineeringQuantum mechanicsSemantic Web and OntologiesAdvanced Database Systems and QueriesData Visualization and Analytics