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@ARTICLE{Vogt:623254,
      author       = {Vogt, Emil and Fernandez Corral, Alvaro and Saleh, Yahya
                      and Yachmenev, Andrey},
      title        = {{T}ransferability and interpretability of vibrational
                      normalizing-flow coordinates},
      reportid     = {PUBDB-2025-00679, arXiv:2502.15750},
      year         = {2025},
      note         = {Permission to submission for arXiv},
      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.},
      cin          = {FS-CFEL-CMI},
      cid          = {I:(DE-H253)FS-CFEL-CMI-20220405},
      pnm          = {631 - Matter – Dynamics, Mechanisms and Control
                      (POF4-631) / HIDSS-0002 - DASHH: Data Science in Hamburg -
                      Helmholtz Graduate School for the Structure of Matter
                      $(2019_IVF-HIDSS-0002)$ / DFG project G:(GEPRIS)194651731 -
                      EXC 1074: Hamburger Zentrum für ultraschnelle Beobachtung
                      (CUI): Struktur, Dynamik und Kontrolle von Materie auf
                      atomarer Skala (194651731) / AIM, DFG project
                      G:(GEPRIS)390715994 - EXC 2056: CUI: Advanced Imaging of
                      Matter (390715994) / Quantum-mechanical modeling of the
                      dissociation of hydrogen bonds (101155136)},
      pid          = {G:(DE-HGF)POF4-631 / $G:(DE-HGF)2019_IVF-HIDSS-0002$ /
                      G:(GEPRIS)194651731 / G:(GEPRIS)390715994 /
                      G:(EU-Grant)101155136},
      experiment   = {EXP:(DE-MLZ)NOSPEC-20140101},
      typ          = {PUB:(DE-HGF)25},
      eprint       = {2502.15750},
      howpublished = {arXiv:2502.15750},
      archivePrefix = {arXiv},
      SLACcitation = {$\%\%CITATION$ = $arXiv:2502.15750;\%\%$},
      doi          = {10.3204/PUBDB-2025-00679},
      url          = {https://bib-pubdb1.desy.de/record/623254},
}