Preprint

PUBDB-2025-00679

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

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

2025

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Please use a persistent id in citations: doi:10.3204/PUBDB-2025-00679

Report No.: arXiv:2502.15750

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 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.

Note: Permission to submission for arXiv

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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. DFG project G:(GEPRIS)194651731 - EXC 1074: Hamburger Zentrum für ultraschnelle Beobachtung (CUI): Struktur, Dynamik und Kontrolle von Materie auf atomarer Skala (194651731) (194651731)
4. AIM, DFG project G:(GEPRIS)390715994 - EXC 2056: CUI: Advanced Imaging of Matter (390715994) (390715994)
5. Quantum-mechanical modeling of the dissociation of hydrogen bonds (101155136) (101155136)

Experiment(s):

1. No specific instrument

Appears in the scientific report 2025

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Database coverage:
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