Inverse design of copolymers including stoichiometry and chain architecture
Gabriel Vogel, Jana M. Weber
Abstract
Our generative AI model designs copolymers taking their complex hierarchical structure into account. We design the monomer chemistries, stoichiometric ratios, and chain architecture together, and optimise towards a desired property portfolio.
Topics & Concepts
CopolymerStoichiometryMonomerChain (unit)InverseComputer scienceMaterials scienceChemistryMathematicsOrganic chemistryPolymerPhysicsGeometryAstronomyMachine Learning in Materials ScienceAdvanced Polymer Synthesis and CharacterizationComputational Drug Discovery Methods