From the 1 of 3 linked papers with an AI index.
1 citations · 1 across the 3 of their papers we have counts for
3 papers
Deep learning of committor and explainable artificial intelligence analysis for identifying reaction coordinates
Toshifumi Mori, Kei-ichi Okazaki, Kang Kim +1
The paper presents a framework that uses deep neural networks to learn the committor function for identifying reaction coordinates in complex molecular systems, and applies explain…
IEPDYN: Integral-equation formalism of population dynamics
Kento Kasahara, Ryo Okabe, Chia-en A. Chang +2
We propose the integral-equation formalism of population dynamics (IEPDYN) to describe the population dynamics of distinct configurational states. According to classical reaction d…
Deep learning of committor for ion dissociation and interpretable analysis of solvent effects using atom-centered symmetry functions
Kenji Okada, Kazushi Okada, Kei-ichi Okazaki +3
The association and dissociation of ion pairs in water are fundamental to physical chemistry, yet their reaction coordinates are complex, involving not only interionic distance but…