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Filtering by: Author Kei Terayama Creator Koji Tsuda

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