Light-Emitting Compound Screening With Precomputed Spectral Descriptors
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Solution Overview
Problem
Existing methods for developing light-emitting compounds require significant calculation cost and time to identify compounds with desired properties using materials informatics technology.
Innovation Solution
An information processing method utilizing quantum chemical calculations and machine learning to classify compounds based on molecular descriptors, extracting those that meet specific spectral indicators for improved light-emitting efficiency.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Adaptability or versatility
If materials informatics technology is applied to evaluate a massive number of candidate compounds, then the ability to search for compounds with desired properties is improved, but the calculation cost and time required increase significantly
Solution Approach 1:
The patent applies preliminary action by pre-calculating and storing molecular descriptors for a large database of compounds before the actual screening process. This allows rapid retrieval and evaluation of compound properties without performing time-consuming quantum chemical calculations on each candidate during the search process, thus reducing the overall calculation time while maintaining the ability to search for compounds with desired properties.
Solution Approach 2:
The patent uses copying by creating a database of pre-calculated molecular descriptors that serves as a virtual copy of the compound properties. Instead of performing full quantum chemical calculations on each candidate compound during the search process, the system retrieves pre-computed descriptor values from the database, significantly reducing calculation time while maintaining the versatility to search for compounds with desired properties.
2Adaptability or versatility
If materials informatics technology is applied to evaluate a massive number of candidate compounds, then the ability to search for compounds with desired properties is improved, but the calculation cost increases significantly
Solution Approach 1:
The patent applies preliminary action by pre-calculating and storing molecular descriptors for a large database of compounds before the actual screening process. This allows rapid retrieval and evaluation of compound properties without performing time-consuming quantum chemical calculations on each candidate during the search process, thus reducing the overall calculation cost while maintaining the ability to search for compounds with desired properties.
Solution Approach 2:
The patent uses copying by creating a database of pre-calculated molecular descriptors that serves as a virtual copy of the compound properties. Instead of performing full quantum chemical calculations on each candidate compound during the search process, the system retrieves pre-computed descriptor values from the database, significantly reducing calculation cost while maintaining the versatility to search for compounds with desired properties.
Data Source
AI summary
Provided are an information processing method and the like in which it is possible to efficiently obtain a compound capable of having a good property. In the information processing method, includes acquiring a spectral indicator obtained by quantum chemical calculation in a plurality of compounds to be candidates, classifying, on the basis of the acquired spectral indicator, each of the compounds into a group in which the spectral indicator satisfies a predetermined condition and extracting a group in which the spectral indicator does not satisfy the predetermined condition, and a light emitting compound classified into the group in which the spectral indicator satisfies the predetermined condition.