公开(公告)号：US20250166739A1

公开(公告)日：2025-05-22

申请号：US18834574

申请日：2023-02-10

Applicant: Samsung Display Co., Ltd.

Inventor： Patrick RUOFF ,  Markus SCHMALZL ,  Matthias SCHNIEWIND

IPC: G16C20/30 ,  G06N3/0455 ,  G06N3/09 ,  G06N3/126 ,  G16C20/50 ,  G16C20/70

Abstract: The present invention relates to a computer-implemented method for predicting a value of a physical and/or chemical property of a molecule, the computer-implemented method uses as input, a molecular structure of the molecule as an atom-bond-graph including at least atoms of the molecular structure and bonds of the molecular structure as nodes, and provides as output, the predicted value of the physical and/or chemical property.

公开(公告)号：US20250140353A1

公开(公告)日：2025-05-01

申请号：US18834597

申请日：2023-02-10

Applicant: Samsung Display Co., Ltd.

Inventor： Patrick RUOFF ,  Markus SCHMALZL ,  Matthias SCHNIEWIND

IPC: G16C20/50 ,  G16C20/30 ,  G16C20/70

Abstract: 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.