Tatsuya Yoshizawa
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    • A generative strategy for reliable data-driven design of functional molecules
    • Molecule Generation with Boltz-2: A Case Study on Kinase Inhibitor Design
    • 拡散モデルに基づく結合親和性予測手法を用いた分子生成
    • 信頼性の高いデータ駆動型分子設計を実現するための戦略 DyRAMO の紹介
    • 複数の特性予測モデルの信頼性を考慮した分子の多目的最適化
    • Multi-objective Molecular Structure Generation Using Dynamic Applicability Domains Adaptation
    • 強化学習に基づく分子生成手法を用いたキナーゼ選択的阻害剤の設計
    • 強化学習に基づく分子生成手法を用いた選択的阻害剤の設計
    • Dscoreに基づく多目的最適化によるChemTSを用いた選択性阻害剤の設計
  • Publications
    • A data-driven generative strategy to avoid reward hacking in multi-objective molecular design
    • ChemTSv2: Functional molecular design using de novo molecule generator
    • Selective Inhibitor Design for Kinase Homologs Using Multiobjective Monte Carlo Tree Search
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A generative strategy for reliable data-driven design of functional molecules

Dec 17, 2025·
Tatsuya Yoshizawa
,
Shoichi Ishida
,
Tomohiro Sato
,
Masateru Ohta
,
Teruki Honma
,
Kei Terayama
· 0 min read
Publication
The International Chemical Congress of Pacific Basin Societies 2025 2025/12/17
Date
Dec 17, 2025 12:00 AM
Last updated on Dec 17, 2025
Molecule Generation with Boltz-2: A Case Study on Kinase Inhibitor Design Oct 28, 2025 →

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