47 citations · 104 across the 6 of their papers we have counts for
6 papers
Omics-scale polymer computational database transferable to real-world artificial intelligence applications
Ryo Yoshida, Yoshihiro Hayashi, Hidemine Furuya +103
Developing large-scale foundational datasets is a critical milestone in advancing artificial intelligence (AI)-driven scientific innovation. However, unlike AI-mature fields such a…
Unveiling interatomic distances influencing the reaction coordinates in alanine dipeptide isomerization: An explainable deep learning approach
Kazushi Okada, Takuma Kikutsuji, Kei-ichi Okazaki +3
The present work shows that the free energy landscape associated with alanine dipeptide isomerization can be effectively represented by specific interatomic distances without expli…
Revealing the hidden dynamics of confined water in acrylate polymers: Insights from hydrogen-bond lifetime analysis
Kokoro Shikata, Takuma Kikutsuji, Nobuhiro Yasoshima +2
Polymers contain functional groups that participate in hydrogen bond (H-bond) with water molecules, establishing a robust H-bond network that influences bulk properties. This study…
Explaining reaction coordinates of alanine dipeptide isomerization obtained from deep neural networks using Explainable Artificial Intelligence (XAI)
Takuma Kikutsuji, Yusuke Mori, Kei-ichi Okazaki +3
A method for obtaining appropriate reaction coordinates is required to identify transition states distinguishing product and reactant in complex molecular systems. Recently, abunda…
Diffusion dynamics of supercooled water modeled with the cage-jump motion and hydrogen-bond rearrangement
Takuma Kikutsuji, Kang Kim, Nobuyuki Matubayasi
The slow dynamics of glass-forming liquids is generally ascribed to the cage-jump motion. In the cage-jump picture, a molecule remains in a cage formed by neighboring molecules, an…
How do hydrogen bonds break in supercooled water?: Detecting pathways not going through the saddle point of two-dimensional potential of mean force
Takuma Kikutsuji, Kang Kim, Nobuyuki Matubayasi
Supercooled water exhibits remarkably slow dynamics similar to the behavior observed for various glass-forming liquids. The local order of tetrahedral structures due to hydrogen-bo…