64 citations · 253 across the 11 of their papers we have counts for
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physics.chem-ph2022★ 47 cited
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…
physics.chem-ph2020★ 64 cited
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…