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Kei Terayama
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Koji Tsuda
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Ranking Pareto optimal solutions based on projection free energy
Description/Abstract:
Based on available datasets prepared by numerical simulations and machine learning, maps of properties for materials that have not yet be...
Keyword:
Pareto solutions
,
free energy
, and
semiconductor
Resource Type:
Article
Author:
Ryo Tamura
,
Kei Terayama
,
Masato Sumita
, and
Koji Tsuda
Journal:
Physical Review Materials
Date Uploaded:
04/10/2023
Date Modified:
04/10/2023
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
CrySPY: a crystal structure prediction tool accelerated by machine learning
Description/Abstract:
We have developed an open-source software called CrySPY, which is a crystal structure prediction tool written in Python 3, ...
Keyword:
evolutionary algorithm
,
Bayesian optimization
,
LAQA
,
crystal structure prediction
, and
first-principles calculations
Resource Type:
Article
Author:
Tomoki Yamashita
,
Shinichi Kanehira
,
Nobuya Sato
,
Hiori Kino
,
Kei Terayama
,
Hikaru Sawahata
,
Takumi Sato
,
Futoshi Utsuno
,
Koji Tsuda
,
Takashi Miyake
, and
Tamio Oguchi
Date Uploaded:
10/02/2023
Date Modified:
02/04/2024
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National Institute for Materials Science
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