5 citations · 5 across the 1 of their papers we have counts for
2 papers
physics.chem-ph2024
Investigating the hyperparameter space of deep neural network models for reaction coordinates
Kyohei Kawashima, Takumi Sato, Kei-ichi Okazaki +3
Identifying reaction coordinates (RCs) is a key to understanding the mechanism of reactions in complex systems. Deep neural network (DNN) and machine learning approaches have becom…
physics.chem-ph2024★ 5 cited
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…