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Kiyoshi Yagi

3 results in Authors: Kiyoshi Yagi

Theoretical and Computational Chemistry

Efficient Training of Neural Network Potentials for Chemical and Enzymatic Reactions by Continual Learning

Yao-Kun Lei, Kiyoshi Yagi, Yuji Sugita

Version 1 posted 18 October 2024

290

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Theoretical and Computational Chemistry

Learning QM/MM Potential using Equivariant Multiscale Model

Yao-Kun Lei, Kiyoshi Yagi, Yuji Sugita

Version 1 posted 26 February 2024

607

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Physical Chemistry

Similarity scores of vibrational spectra reveal the atomistic structure of pentapeptides in multiple basins

Hiroki Otaki, Shun-ichi Ishiuchi, Masaaki Fujii, Yuji Sugita, Kiyoshi Yagi

Version 1 posted 24 February 2023

179

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