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Yu Miyazaki

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#graph neural networks Open access Sep 2026

CoTAR: Topology and Atomic State Reconstruction in Condensed Phases

Abstract Universal machine learning interatomic potentials (uMLIPs) enable performing condensed-phase molecular dynamics (MD) simulations with accuracy approaching that of first-principles; however, their lack of explicit molecular topology limits bond-aware analysis and reconnection to classical force fields. This stu...

Hodaka Mori, Yu Miyazaki, Takechika Kikkawa · 0 citations

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