Index Catalog // MDR

Description/Abstract:: The efficient treatment of polymer waste is a major challenge to marine sustainability. It is useful to reveal the factors that dominate ...
Keyword:: PoLyInfo, polymer degradation, and rank-based machine learning
Resource Type:: Article
Author:: Weilin Yuan, Yusuke Hibi, Ryo Tamura, Masato Sumita, Yasuyuki Nakamura, Masanobu Naito, and Koji Tsuda
Journal:: Patterns
Date Uploaded:: 10/11/2023

Description/Abstract:: NIMS-OS (NIMS Orchestration System) is a Python library created to realize a closed loop of robotic experiments and artificial intelligen...
Keyword:: NIMS-OS, artificial intelligence, and robotic experiments
Resource Type:: Article
Author:: Ryo Tamura, Koji Tsuda, and Shoichi Matsuda
Journal:: Science and Technology of Advanced Materials: Methods
Date Uploaded:: 20/10/2023

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

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

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

Description/Abstract:: Materials design and discovery can be represented as selecting the optimal structure from a space of candidates that optimizes a target p...
Keyword:: Materials design and discovery
Resource Type:: Article
Author:: Ju, Shenghong, Tsuda, Koji, Dieb, Thaer M., and Shiomi, Junichiro
Journal:: MRS Communications
Date Uploaded:: 02/10/2020
Date Modified:: 16/10/2020

Description/Abstract:: Heteroatom doping has endowed graphene with manifold aspects of material properties and boosted its applications. The atomic structure de...
Keyword:: Materials design and Monte Carlo tree search
Resource Type:: Article
Author:: Hou, Zhufeng, Tsuda, Koji, and Dieb, Thaer M.
Journal:: The Journal of Chemical Physics
Date Uploaded:: 02/10/2020
Date Modified:: 16/10/2020

Description/Abstract:: Complex materials design is often represented as a black-box combinatorial optimization problem. In this paper, we present a novel python...
Keyword:: Monte Carlo tree search and materials design
Resource Type:: Article
Author:: Ju, Shenghong, Tsuda, Koji, Shiomi, Junichiro, Yoshizoe, Kazuki, Dieb, Thaer M., and Hou, Zhufeng
Journal:: Science and Technology of Advanced Materials
Date Uploaded:: 02/10/2020
Date Modified:: 16/10/2020

Description/Abstract:: In materials design and discovery processes, optimal experimental design (OED) algorithms are getting more popular. OED is often modeled ...
Keyword:: Machine learning, Materials design, and Optimal experiment design
Resource Type:: Part of Book
Author:: Tsuda, Koji and Dieb, Thaer M.
Journal:: Nanoinformatics
Date Uploaded:: 02/10/2020
Date Modified:: 16/10/2020

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