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Theoretical and Computational Chemistry

Working Paper

Hunting for Organic Molecules with Artificial Intelligence: Molecules Optimized for Desired Excitation Energies

Masato Sumita, Xiufeng Yang, Shinsuke Ishihara, Ryo Tamura, Koji Tsuda

Version 2 posted 05 April 2018

1,624

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Theoretical and Computational Chemistry

Working Paper

Li-ion Conductive Li3PO4-Li3BO3-Li2SO4 Mixture: Prevision through Density Functional Molecular Dynamics and Machine Learning

Masato Sumita, Ryo Tamura, Kenji Homma, Chioko Kaneta, Koji Tsuda

Version 1 posted 27 November 2018

931

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Materials Science

Working Paper

Determination of stable proton configurations by black-box optimization using an Ising machine

Jianbo Lin, Tomofumi Tada, Ai Koizumi, Masato Sumita, Koji Tsuda, Ryo Tamura

Version 1 posted 15 October 2024

115

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Theoretical and Computational Chemistry

Working Paper

Koopmans’ Theorem-Compliant Long-range Corrected (KTLC) Density Functional Mediated by Black-box Optimization and Data-Driven Prediction for Organic Molecules

Key Terayama, Yamato Osaki, Takehiro Fujita, Ryo Tamura, Masanobu Naito, Koji Tsuda, Toru Matsui, Masato Sumita

Version 1 posted 08 June 2023

136

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Theoretical and Computational Chemistry

Working Paper

QCforever: Quantum chemistry for everyone

Masato Sumita, Kei Terayama, Ryo Tamura, Koji Tsuda

Version 1 posted 27 June 2022

309

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Chemical Engineering and Industrial Chemistry

Working Paper

Understanding chemical processes with entropic sampling

Yuji Kaiya, Ryo Tamura, Koji Tsuda

Version 1 posted 06 September 2022

153

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Theoretical and Computational Chemistry

Working Paper

De Novo Creation of a Naked-Eye-Detectable Fluorescent Molecule Based on Quantum-Chemical Computation and Machine Learning

Masato Sumita, Kei Terayama, Naoya Suzuki, Shinsuke Ishihara, Ryo Tamura, Mandeep K. Chahal, Daniel T. Payne, Kazuki Yoshizoe, Koji Tsuda

Version 1 posted 26 March 2021

1,346

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1

Citations

Materials Science

Working Paper

Rediscovering Armstrong’s quinoid theory with machine learning using quantum chemistry

Fujita Takehiro, Kei Terayama, Masato Sumita, Ryo Tamura, Yasuyuki Nakamura, Masanobu Naito, Koji Tsuda

Version 1 posted 27 January 2022

227

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Organic Chemistry

Working Paper

Autonomous Optimization of Discrete Reaction Parameters: Mono-Functionalization of a Bifunctional Substrate via a Suzuki-Miyaura Reaction

Seiji Akiyama, Hayaka Akitsu, Ryo Tamura, Wataru Matsuoka, Satoshi Maeda, Koji Tsuda, Yuuya Nagata

Version 2 posted 22 November 2024

0

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Refine Search

9 results in Ryo Tamura in Authors: Ryo Tamura

Hunting for Organic Molecules with Artificial Intelligence: Molecules Optimized for Desired Excitation Energies

Li-ion Conductive Li3PO4-Li3BO3-Li2SO4 Mixture: Prevision through Density Functional Molecular Dynamics and Machine Learning

Determination of stable proton configurations by black-box optimization using an Ising machine

Koopmans’ Theorem-Compliant Long-range Corrected (KTLC) Density Functional Mediated by Black-box Optimization and Data-Driven Prediction for Organic Molecules

QCforever: Quantum chemistry for everyone

Understanding chemical processes with entropic sampling

De Novo Creation of a Naked-Eye-Detectable Fluorescent Molecule Based on Quantum-Chemical Computation and Machine Learning

Rediscovering Armstrong’s quinoid theory with machine learning using quantum chemistry

Autonomous Optimization of Discrete Reaction Parameters: Mono-Functionalization of a Bifunctional Substrate via a Suzuki-Miyaura Reaction

9 results in Authors: Ryo Tamura