%0 Electronic Article
%A Vogt, Emil
%A Fernandez Corral, Alvaro
%A Saleh, Yahya
%A Yachmenev, Andrey
%T Transferability and interpretability of vibrational normalizing-flow coordinates
%N arXiv:2502.15750
%M PUBDB-2025-00679
%M arXiv:2502.15750
%D 2025
%Z Permission to submission for arXiv
%X The choice of vibrational coordinates is crucial for the accuracy, efficiency, and interpretability of molecular vibrational dynamics and spectra calculations. We explore the recently proposed normalizing-flow vibrational coordinates, which are learned molecule-specific coordinate transformations optimized for a given basis set. Much like how spherical coordinates naturally simplify the hydrogen atom by embedding physical insight into the coordinate system, normalizing-flow coordinates offload complexity from the basis functions into the coordinate transformation itself. This shift not only improves basis-set convergence, but also enhances interpretability of vibrational motions. We provide an analysis of the utility, interpretation and associated constraints of normalizing-flow vibrational coordinates. Moreover, we demonstrate that these coordinates can be generalized across different isotopologues, and even structurally related molecules, achieved with minimal fine-tuning of selected output parameters.
%F PUB:(DE-HGF)25
%9 Preprint
%R 10.3204/PUBDB-2025-00679
%U https://bib-pubdb1.desy.de/record/623254