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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

919

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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

1,319

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Machine Learning Analysis for Photo-Induced Phenomena of 1-Methyl-3-(N-(1,8- Naphthalimidyl)ethyl)imidazolium Salts

Takehiro Fujita, Kei Terayama, Masato Sumita, Hironori Izawa, Koji Tsuda, Kenji Morihashi

Version 1 posted 20 November 2020

326

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1

Citations

Theoretical and Computational Chemistry

Working Paper

AI-Driven Synthetic Route Design with Retrosynthesis Knowledge

Shoichi Ishida, Kei Terayama, Ryosuke Kojima, Kiyosei Takasu, Yasushi Okuno

Version 1 posted 18 December 2020

899

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Prediction and Interpretable Visualization of Synthetic Reactions Using Graph Convolutional Networks

Shoichi Ishida, Kei Terayama, ryosuke kojima, Kiyosei Takasu, Yasushi Okuno

Version 1 posted 01 July 2019

960

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Biological and Medicinal Chemistry

Working Paper

Structure-Based De Novo Molecular Generator Combined with Artificial Intelligence and Docking Simulations

Biao Ma, Kei Terayama, Shigeyuki Matsumoto, Yuta Isaka, Yoko Sasakura, Hiroaki Iwata, Mitsugu Araki, Yasushi Okuno

Version 1 posted 06 April 2021

779

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1

Citations

Biological and Medicinal Chemistry

Working Paper

Design of antimicrobial peptides containing non-proteinogenic amino acids using multi-objective Bayesian optimisation

Yuki Murakami, Shoichi Ishida, Yosuke Demizu, Kei Terayama

Version 2 posted 15 May 2023

252

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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

202

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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

290

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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

112

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Refine Search

16 results in Key Terayama in Authors: Key Terayama

NMR-TS: De Novo Molecule Identification from NMR Spectra

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

Machine Learning Analysis for Photo-Induced Phenomena of 1-Methyl-3-(N-(1,8- Naphthalimidyl)ethyl)imidazolium Salts

AI-Driven Synthetic Route Design with Retrosynthesis Knowledge

Prediction and Interpretable Visualization of Synthetic Reactions Using Graph Convolutional Networks

Structure-Based De Novo Molecular Generator Combined with Artificial Intelligence and Docking Simulations

Design of antimicrobial peptides containing non-proteinogenic amino acids using multi-objective Bayesian optimisation

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

QCforever: Quantum chemistry for everyone

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

16 results in Authors: Key Terayama