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Understanding the evolution of a de novo molecule generator via characteristic functional group monitoring
Description/Abstract:
AIを用いた機能性有機化合物の開発。
Keyword:
De novo molecule generation
,
characteristic functional group monitoring
,
chromophore
, and
deep learning
Resource Type:
Article
Author:
Takehiro Fujita
,
Kei Terayama
,
Masato Sumita
,
Ryo Tamura
,
Yasuyuki Nakamura
,
Masanobu Naito
, and
Koji Tsuda
Date Uploaded:
15/02/2023
Date Modified:
20/03/2024
Data-Driven Design of Transparent Thermal Insulating Nanoscale Layered Oxides
Description/Abstract:
Predicting the interfacial thermal resistance (ITR) for various material systems is a time-consuming process. In this study, we applied o...
Keyword:
thermal conductivity; thermal insulator; thin film; superlattice; transparency
Resource Type:
Article
Author:
Yen-Ju Wu
and
Yibin Xu
Date Uploaded:
13/02/2023
Date Modified:
06/05/2024
Efficient autonomous material search method combining ab initio calculations, autoencoder, and multi-objective Bayesian optimization
Description/Abstract:
Autonomous material search systems that combine ab initio calculations and Bayesian optimization are very promising for exploring huge ma...
Keyword:
Machine learning
,
ab-initio
, and
autonomous materials search
Resource Type:
Article
Author:
Yuma Iwasaki
,
Hwang Jaekyun
,
Yuya Sakuraba
,
Masato Kotsugi
, and
Yasuhiko Igarashi
Date Uploaded:
07/02/2023
Date Modified:
21/03/2024
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