Nobuaki Yasuo 研究室

AI 要約（直近 5 年の研究成果）

※ AI（Claude）が、公開されている論文要旨から研究の問い・手法・主要な発見を事実情報として抽出・再構成して自動生成しています。誤りを含む可能性があるため、正確性は研究室公式情報でご確認ください。

研究成果（29 件）

• [2026] A Transformer for Reaction-Aware Compound Explorations with GFlowNet in QSAR-Guided Molecular Design
  DOI: https://doi.org/10.1021/acs.jcim.6c00181
• [2026] Interaction-constrained 3D molecular generation using a diffusion model enables structure-based pharmacophore modeling for drug design
  DOI: https://doi.org/10.1038/s44386-026-00040-x
• [2025] Molecular optimization using a conditional transformer for reaction-aware compound exploration with reinforcement learning
  DOI: https://doi.org/10.1038/s42004-025-01437-x
• [2024] DiffInt: A Diffusion Model for Structure-Based Drug Design with Explicit Hydrogen Bond Interaction Guidance
  DOI: https://doi.org/10.1021/acs.jcim.4c01385
• [2024] Innovations in mathematical modeling, AI, and optimization techniques
  DOI: https://doi.org/10.1007/s11227-024-06861-9
• [2024] Mothra: Multiobjective <i>de novo</i> Molecular Generation Using Monte Carlo Tree Search
  DOI: https://doi.org/10.1021/acs.jcim.4c00759
• [2024] IEV2Mol: Molecular Generative Model Considering Protein–Ligand Interaction Energy Vectors
  DOI: https://doi.org/10.1021/acs.jcim.4c00842
• [2024] Prediction of CO2 absorbing performance of amine aqueous solution using random forest models
  DOI: https://doi.org/10.1016/j.jgsce.2024.205417
• [2023] Discovery of a Hidden Trypanosoma cruzi Spermidine Synthase Binding Site and Inhibitors through In Silico, In Vitro, and X-ray Crystallography
• [2023] Tuning Bayesian optimization for materials synthesis: simulating two- and three-dimensional cases
  DOI: https://doi.org/10.1080/27660400.2023.2210251

科研費（0 件）

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所属学会・役職（0 件）

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