2 papers
physics.chem-ph2025
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…
physics.chem-ph2024
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…