Institute of Science Tokyo · School of Materials and Chemical Technology · 特任准教授

Research keywordsAI drug design・molecular generation・chemical reaction prediction・virtual screening・Bayesian optimization・protein-ligand interactions・SARS-CoV-2 protease・anti-Chagas inhibitors

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• Interaction-constrained 3D molecular generation using a diffusion model enables structure-based pharmacophore modeling for drug design2026 · npj Drug Discovery 3 ( 1 ) 2026年3月
• A Transformer for Reaction-Aware Compound Explorations with GFlowNet in QSAR-Guided Molecular Design2026 · Journal of Chemical Information and Modeling 2026年5月
• Innovations in mathematical modeling, AI, and optimization techniques2025 · JOURNAL OF SUPERCOMPUTING 2025年
• Molecular optimization using a conditional transformer for reaction-aware compound exploration with reinforcement learning.2025 · Communications chemistry 8 ( 1 ) 40 - 40 2025年2月

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