Publications

Satoru Fujii, Yuki Murakami, Tatsuya Yoshizawa, Shoichi Ishida, Nobuo Cho, Masateru Ohta, Teruki Honma, Kazuki Yoshizoe, Masato Sumita, Koji Tsuda, Kei Terayama. Generalizing molecular design via flexible search space control. Communications Chemistry, 2026.
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Tatsuya Yoshizawa, Shoichi Ishida, Tomohiro Sato, Masateru Ohta, Teruki Honma, Kei Terayama. A data-driven generative strategy to avoid reward hacking in multi-objective molecular design. Nature Communications, 16, 2409, 2025.
Cite Code DOI プレスリリース：データ駆動型生成AIの限界に迫る －生成AIで信頼性の高い分子設計を実現する戦略－
Shoichi Ishida, Tanuj Aasawat, Masato Sumita, Michio Katouda, Tatsuya Yoshizawa, Kazuki Yoshizoe, Koji Tsuda, Kei Terayama. ChemTSv2: Functional molecular design using de novo molecule generator. WIREs Computational Molecular Science, 13, e1680, 2023.
Cite Code DOI プレスリリース：薬から材料まで様々な機能性分子を設計可能なAIを開発
Tatsuya Yoshizawa, Shoichi Ishida, Tomohiro Sato, Masateru Ohta, Teruki Honma, Kei Terayama. Selective Inhibitor Design for Kinase Homologs Using Multiobjective Monte Carlo Tree Search. Journal of Chemical Information and Modeling, 62(22), 5351–5360, 2022.
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