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Luminescent material property prediction method, system, electronic device and storage medium

A technology of luminescent materials and prediction methods, applied in the field of data processing, can solve problems such as rough molecular structure modeling and low prediction accuracy, reduce costs and machine learning requirements for labeling data, solve feature loss, and accelerate research and development. Effect

Active Publication Date: 2022-02-25
JIHUA LAB
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Problems solved by technology

[0006] The purpose of the present invention is to provide a method for predicting the properties of luminescent materials, which aims to solve the defects of low prediction accuracy and rough molecular structure modeling in the prior art

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  • Luminescent material property prediction method, system, electronic device and storage medium

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Embodiment Construction

[0050] The following will clearly and completely describe the technical solutions in the embodiments of the present invention with reference to the accompanying drawings in the embodiments of the present invention. Obviously, the described embodiments are only part of the embodiments of the present invention, not all of them. Based on the embodiments of the present invention, all other embodiments obtained by persons of ordinary skill in the art without creative efforts fall within the protection scope of the present invention.

[0051] It should be noted that all directional indications (such as up, down, left, right, front, back...) in the embodiments of the present invention are only used to explain the relationship between the components in a certain posture (as shown in the figure). Relative positional relationship, movement conditions, etc., if the specific posture changes, the directional indication will also change accordingly.

[0052] It should also be noted that whe...

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Abstract

The present invention relates to the technical field of data processing, and in particular to a method, system, electronic device and storage medium for predicting properties of luminescent materials. The method for predicting properties of luminescent materials includes: performing pre-training at the node level on unlabeled luminescent material molecular data, and training results As the first encoder; the first encoder encodes the unlabeled luminescent material molecule data, and the label extracts the predefined functional groups in the luminescent material molecules from the unlabeled luminescent material molecule data, grouping the functional groups and forming a sequence , training the sequence as a self-supervised learning label, and using the training result as a second encoder; using the second encoder to encode molecular data of the luminescent material to be predicted, and predicting properties of the luminescent material to be predicted. The present invention allows the molecular structure to be better characterized by designing modeling methods at the node level and the graph level, and solves the problem of feature loss in existing methods.

Description

technical field [0001] The invention relates to the technical field of data processing, in particular to a method, system, electronic equipment and storage medium for predicting properties of luminescent materials. Background technique [0002] Organic electroluminescent materials (hereinafter referred to as luminescent materials) refer to polymer or small molecule organic materials that can emit light under the action of an electric field. Organic light-emitting molecules based on electron donors (Donor) and electron acceptors (Acceptor) play a very important role in the field of organic electroluminescent materials. The unique charge transfer properties of donor-acceptor organic light-emitting molecules make it an ideal system for regulating the excited state properties of molecules. Based on the molecular design of donor units and acceptor units, smaller singlet-triplet energy poles can be realized. Poor, and then achieve 100% exciton utilization. The traditional method...

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G16C20/20G16C60/00
CPCG16C20/20G16C60/00
Inventor 王悦胡晗毕海李志强
Owner JIHUA LAB
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