64 citations · 111 across the 3 of their papers we have counts for
3 papers
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…
Learning reaction coordinates via cross-entropy minimization: Application to alanine dipeptide
Yusuke Mori, Kei-ichi Okazaki, Toshifumi Mori +2
We propose a cross-entropy minimization method for finding the reaction coordinate from a large number of collective variables in complex molecular systems. This method is an exten…
Packing and percolation of poly-disperse discs and spheres
Takashi Odagaki, Tsuyoshi Okubo, Ryusei Ogata +1
For the binary discs packed in two dimensions, the packing fraction of disc assembly becomes lower than that of the monodisperse system when the size ratio is close to unity. We sh…