Samsung display co., ltd. (20250140353). METHOD FOR OPTIMIZING PROPERTIES OF A MOLECULE
METHOD FOR OPTIMIZING PROPERTIES OF A MOLECULE
Organization Name
Inventor(s)
Markus Schmalzl of Bad Schönborn DE
Matthias Schniewind of Karlsruhe DE
METHOD FOR OPTIMIZING PROPERTIES OF A MOLECULE
This abstract first appeared for US patent application 20250140353 titled 'METHOD FOR OPTIMIZING PROPERTIES OF A MOLECULE
Original Abstract Submitted
the present invention relates to a computer-implemented method for automated design of a molecule, preferably of an emitter molecule for use in an oled, in particular of a tadf emitter, the computer-implemented method using a genetic algorithm and as inputs, a set of starting molecular structures including at least one molecular structure, a set of mutation rules for specifying allowed mutations for the genetic algorithm, a scoring function for a molecular structure based on one or more predicted values of the physical and/or chemical properties of the corresponding molecule, and a termination condition, the computer-implemented method providing as output, the molecular structure of the designed molecule.