Journal Article

PUBDB-2025-00678

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Transferability and interpretability of vibrational normalizing-flow coordinates

Vogt, E. (Corresponding author)CFEL*DESY* ; Fernandez Corral, A.CFEL*DESY* ; Saleh, Y.CFEL*DESY* ; Yachmenev, A. (Corresponding author)CFEL*DESY*

2025
American Institute of Physics Melville, NY

This record in other databases:      

Please use a persistent id in citations: doi:10.1063/5.0285954  doi:10.3204/PUBDB-2025-00678

Abstract: 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 the 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.

---

Contributing Institute(s):

1. CFEL-CMI (FS-CFEL-CMI)

Research Program(s):

1. 631 - Matter – Dynamics, Mechanisms and Control (POF4-631) (POF4-631)
2. HIDSS-0002 - DASHH: Data Science in Hamburg - Helmholtz Graduate School for the Structure of Matter (2019_IVF-HIDSS-0002) (2019_IVF-HIDSS-0002)
3. AIM, DFG project G:(GEPRIS)390715994 - EXC 2056: CUI: Advanced Imaging of Matter (390715994) (390715994)
4. Quantum-mechanical modeling of the dissociation of hydrogen bonds (101155136) (101155136)

Experiment(s):

1. No specific instrument

Appears in the scientific report 2025

---

Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; Essential Science Indicators ; IF < 5 ; JCR ; National-Konsortium ; PubMed Central ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

---