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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

1,024

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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

1,004

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1

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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

1,016

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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

763

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Biological and Medicinal Chemistry

Working Paper

Selective Inhibitor Design for Kinase Homologs Using Multiobjective Monte Carlo Tree Search

Tatsuya Yoshizawa, Shoichi Ishida, Tomohiro Sato, Masateru Ohta, Teruki Honma, Kei Terayama

Version 2 posted 21 June 2022

870

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Biological and Medicinal Chemistry

Working Paper

Single-image super-resolution improvement of X-ray single-particle diffraction images using convolutional neural network

Atsushi Tokuhisa, Yoshinobu Akinaga, Kei Terayama, Yasushi Okuno

Version 1 posted 29 December 2021

249

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1

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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

802

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1

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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

245

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Theoretical and Computational Chemistry

Working Paper

Avoiding Reward Hacking in Multi-Objective Molecular Design: A Data-Driven Generative Strategy with a Reliable Design Framework

Tatsuya Yoshizawa, Shoichi Ishida, Tomohiro Sato, Masateru Ohta, Teruki Honma, Kei Terayama

Version 1 posted 20 June 2024

406

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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

411

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Refine Search

19 results in Key Terayama in Authors: Key Terayama

AI-Driven Synthetic Route Design with Retrosynthesis Knowledge

NMR-TS: De Novo Molecule Identification from NMR Spectra

Prediction and Interpretable Visualization of Synthetic Reactions Using Graph Convolutional Networks

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

Selective Inhibitor Design for Kinase Homologs Using Multiobjective Monte Carlo Tree Search

Single-image super-resolution improvement of X-ray single-particle diffraction images using convolutional neural network

ChemTSv2: Democratizing Functional Molecular Design Using de novo Molecule Generator

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

Avoiding Reward Hacking in Multi-Objective Molecular Design: A Data-Driven Generative Strategy with a Reliable Design Framework

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

19 results in Authors: Key Terayama