About the Research
Research Theme
Development of reinforcement learning algorithms for investigating complicated chemical reactions
Keyword
Reinforcement learning, multi-armed bandit, enantio-selective catalytic reactions
Research Outline
My research interests are the development of reinforcement learning algorithms for the efficient exploration of novel chemical reaction systems and their reaction networks. Now I am studying enantio-selective catalytic reactions.
Representative Research Achievements
- Microscopic insights into dynamic disorder in the isomerization dynamics of the protein BPTI
Y. Matsumura, S. Saito. J. Chem. Phys., 154, 224113 (11 pages), (2021).
DOI: 10.1063/5.0055152 - Chiral effects on the final step of an octahedron-shaped coordination capsule self-assembly
Y. Matsumura, S. Iuchi, S. Hiraoka, H. Sato. Phys. Chem. Chem. Phys. (Communication), 20, 7383-7386, (2018).
DOI: 10.1039/c7cp08237a - A model electronic Hamiltonian for the self-assembly of an octahedron-shaped coordination capsule
Y. Matsumura, S. Iuchi, H. Sato. Phys. Chem. Chem. Phys., 20, 1164-1172, (2018).
DOI: 10.1039/c7cp06094g - A reaction model on the self-assembly process of octahedron-shaped coordination capsules
Y. Matsumura, S. Hiraoka, H. Sato. Phys. Chem. Chem. Phys. (Communication), 19, 20338-20342, (2017).
DOI: 10.1039/c7cp03493h - An integral equation theory for solvation effects on the molecular structural fluctuation
Y. Matsumura, H. Sato. J. Chem. Phys., 143, 014104 (8 pages), (2015).
DOI: 10.1063/1.4923038
Publications
2024
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Multi-Armed Bandit Algorithm for Sequential Experiments of Molecular Properties with Dynamic Feature Selection
, K. Tabata, Y. Matsumura, T. Komatsuzaki, J. Chem. Phys., 2024, 161,
DOI: 10.1063/5.0206042
2023
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Conformational Dynamics in Proteins: Entangled Slow Fluctuations and Nonequilibrium Reaction Events
, Y. Matsumura, T. Mori, S. Saito, J. Phys. Chem. B, 2023, 128, 1, 20-32
DOI: 10.1021/acs.jpcb.3c05307