Development of reinforcement learning algorithms for investigating complicated chemical reactions
Reinforcement learning, multi-armed bandit, enantio-selective catalytic reactions
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.
- 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).
- 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).
- 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).
- 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).
- An integral equation theory for solvation effects on the molecular structural fluctuation
Y. Matsumura, H. Sato. J. Chem. Phys., 143, 014104 (8 pages), (2015).