OMG-Property-Database: Monomer-level Properties for Synthetically Accessible Polymers
Comprehensive database containing monomer-level chemical and physical properties for approximately 12 million synthetically accessible polymers from the Open Macromolecular Genome. Generated through quantum chemistry calculations integrated with active learning to efficiently probe vast chemical space of synthetically feasible polymers. Includes DFT, TD-DFT calculations, conformer geometries, and ML-based property predictions with uncertainties.
| Version | 2.0 |
|---|---|
| Creator | Seonghwan Kim |
Keywords
polymermonomerquantum chemistryDFTTD-DFTactive learningmachine learningsynthetic accessibilitypolymer designOpen Macromolecular GenomeOMG
Citation
Functional monomer design for synthetically accessible polymers