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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

1,462

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1

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Theoretical and Computational Chemistry

Working Paper

NMR-TS: De Novo Molecule Identification from NMR Spectra

Jinzhe Zhang, Kei Terayama, Masato Sumita, Kazuki Yoshizoe, Kengo Ito, Jun Kikuchi, Koji Tsuda

Version 1 posted 03 April 2020

990

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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

1,296

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Theoretical and Computational Chemistry

Working Paper

Artificial Neural Network Encoding of Molecular Wavefunction for Quantum Computing

Masaya Hagai, Mahito Sugiyama, Koji Tsuda, Takeshi Yanai

Version 3 posted 11 January 2023

793

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Theoretical and Computational Chemistry

Working Paper

ChemTSv2: Democratizing Functional Molecular Design Using de novo Molecule Generator

Shoichi Ishida, Tanuj Aasawat, Masato Sumita, Michio Katouda, Tatsuya Yoshizawa, Kazuki Yoshizoe, Koji Tsuda, Kei Terayama

Version 2 posted 03 February 2023

786

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1

Citations

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

353

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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

192

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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

202

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Theoretical and Computational Chemistry

Working Paper

CompRet: A Comprehensive Recommendation Framework for Chemical Synthesis Planning with Algorithmic Enumeration

Ryosuke Shibukawa, Shoichi Ishida, Kazuki Yoshizoe, Kunihiro Wasa, Kiyosei Takasu, Yasushi Okuno, Kei Terayama, Koji Tsuda

Version 1 posted 14 May 2020

750

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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

1,658

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16 results in Koji Tsuda in Authors: Koji Tsuda

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

NMR-TS: De Novo Molecule Identification from NMR Spectra

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

Artificial Neural Network Encoding of Molecular Wavefunction for Quantum Computing

ChemTSv2: Democratizing Functional Molecular Design Using de novo Molecule Generator

QCforever: Quantum chemistry for everyone

Understanding chemical processes with entropic sampling

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

CompRet: A Comprehensive Recommendation Framework for Chemical Synthesis Planning with Algorithmic Enumeration

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

16 results in Authors: Koji Tsuda