3 papers
physics.chem-ph2026
Deep learning of committor and explainable artificial intelligence analysis for identifying reaction coordinates
Toshifumi Mori, Kei-ichi Okazaki, Kang Kim +1
In complex molecular systems, the reaction coordinate (RC) that characterizes transition pathways is essential to understand underlying molecular mechanisms. This review surveys a…
physics.chem-ph2026
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…
physics.chem-ph2025
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…