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Theoretical and Computational Chemistry

Working Paper

Large Language Models Open New Way of AI-Assisted Molecule Design for Chemists

Shoichi Ishida, Tomohiro Sato, Teruki Honma, Kei Terayama

Version 1 posted 22 April 2024

737

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Catalysis

Working Paper

Evaluation of Hydrogen Evolution Activity by Bubbles Growth Rates as Descriptor

Daiki Sato, Nobuaki Oyamada, Tomohiro Fukushima, Kei Murakoshi

Version 1 posted 04 July 2024

89

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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

285

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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

749

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Materials Science

Working Paper

Singlet fission as a polarized spin generator for biological nuclear hyperpolarization

Yusuke Kawashima, Tomoyuki Hamachi, Akio Yamauchi, Koki Nishimura, Yuma Nakashima, Saiya Fujiwara, Nobuo Kimizuka, Tomohiro Ryu, Tetsu Tamura, Masaki Saigo, Ken Onda, Shunsuke Sato, Yasuhiro Kobori, Kenichiro Tateishi, Tomohiro Uesaka, Go Watanabe, Kiyoshi Miyata, Nobuhiro Yanai

Version 1 posted 21 April 2022

737

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Physical Chemistry

Working Paper

Triplet Dynamic Nuclear Polarization of Pyruvate via Supramolecular Chemistry

Tomoyuki Hamachi, Koki Nishimura, Keita Sakamoto, Yusuke Kawashima, Hironori Kouno, Shunsuke Sato, Go Watanabe, Kenichiro Tateishi, Tomohiro Uesaka, Nobuhiro Yanai

Version 1 posted 20 January 2023

550

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Inorganic Chemistry

Working Paper

Photoexcitation and One-Electron Reduction Processes of a CO2 Photoreduction Dyad Catalyst Having a Zinc(II) Porphyrin Photosensitizer

Teruyuki Honda, Takumi Ehara, Ren Sato, Tomohiro Ogawa, Yusuke Kuramochi, Akiharu Satake, Kiyoshi Miyata, Ken Onda

Version 2 posted 28 May 2024

212

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Catalysis

Working Paper

Raman Spectroscopic Observation of Electrolyte-Dependent Oxygen Evolution Reaction Intermediates in Nickel-Based Electrodes

Tomohiro Fukushima, Kenko Tsuchimoto, Nobuaki Oyamada, Daiki Sato, Hiro Minamimoto, Kei Murakoshi

Version 1 posted 07 October 2024

365

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Refine Search

8 results in Tomohiro Sato in Authors: Tomohiro Sato

Large Language Models Open New Way of AI-Assisted Molecule Design for Chemists

Evaluation of Hydrogen Evolution Activity by Bubbles Growth Rates as Descriptor

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

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

Singlet fission as a polarized spin generator for biological nuclear hyperpolarization

Triplet Dynamic Nuclear Polarization of Pyruvate via Supramolecular Chemistry

Photoexcitation and One-Electron Reduction Processes of a CO2 Photoreduction Dyad Catalyst Having a Zinc(II) Porphyrin Photosensitizer

Raman Spectroscopic Observation of Electrolyte-Dependent Oxygen Evolution Reaction Intermediates in Nickel-Based Electrodes

8 results in Authors: Tomohiro Sato