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Saleh0694/README.md
Yahya Saleh

Website CV Google Scholar LinkedIn X Email

I develop machine-learning methods for problems in the natural sciences. My work sits between approximation theory and scientific machine learning: I use invertible neural networks and normalizing flows to learn adaptive approximation spaces, and apply them to quantum molecular physics and, more recently, image compression.

I am currently a consultant at d-fine GmbH and continue my research independently. Before that I was a postdoctoral researcher at the Department of Mathematics, Universität Hamburg, and did my PhD there and at the Center for Free-Electron Laser Science (CFEL), DESY.

Selected publications

  • Inducing Riesz Bases in L² via Composition Operators
    Y. Saleh, A. Iske · Complex Analysis and Operator Theory 20 (2026) · paper · arXiv
  • Convergence theory for Hermite approximations under adaptive coordinate transformations
    Y. Saleh · arXiv preprint (2026) · arXiv
  • Computing Excited States of Molecules Using Normalizing Flows
    Y. Saleh, Á. F. Corral, E. Vogt, A. Iske, J. Küpper, A. Yachmenev · Journal of Chemical Theory and Computation 21 (2025) · paper · arXiv
  • Bounds on the Generalization Error in Active Learning
    V. Menden, Y. Saleh, A. Iske · Proceedings of the 6th Northern Lights Deep Learning Conference (NLDL) 265 (2025) · paper · arXiv
  • Active learning of potential-energy surfaces of weakly bound complexes with regression-tree ensembles
    Y. Saleh, V. Sanjay, A. Iske, A. Yachmenev, J. Küpper · The Journal of Chemical Physics 155 (2021) · paper · code
All 11 publications
  1. E. Vogt, Á. F. Corral, Y. Saleh, Adaptive Vibrational Coordinates via Symmetry-Aware Normalizing Flows, Journal of Chemical Theory and Computation 22, 6137 (2026) · link
  2. Y. Saleh, A. Iske, Inducing Riesz Bases in L² via Composition Operators, Complex Analysis and Operator Theory 20, 21 (2026) · link
  3. Y. Saleh, Convergence theory for Hermite approximations under adaptive coordinate transformations, arXiv:2604.16975 (2026) · link
  4. A. Yachmenev, E. Vogt, Á. F. Corral, Y. Saleh, Taylor-mode automatic differentiation for constructing molecular rovibrational Hamiltonian operators, The Journal of Chemical Physics 163, 072501 (2025) · link
  5. E. Vogt, Á. F. Corral, Y. Saleh, A. Yachmenev, Transferability and interpretability of vibrational normalizing-flow coordinates, The Journal of Chemical Physics 163, 154106 (2025) · link
  6. Y. Saleh, Á. F. Corral, E. Vogt, A. Iske, J. Küpper, A. Yachmenev, Computing Excited States of Molecules Using Normalizing Flows, Journal of Chemical Theory and Computation 21, 5221–5229 (2025) · link
  7. V. Menden, Y. Saleh, A. Iske, Bounds on the Generalization Error in Active Learning, Proceedings of the 6th Northern Lights Deep Learning Conference (NLDL) 265, 168–175 (2025) · link
  8. Á. F. Corral, Y. Saleh, Enhancing polynomial approximation of continuous functions by composition with homeomorphisms, arXiv:2512.13740 (2025) · link
  9. T. Wenzel, Y. Saleh, A. Iske, Two-Layered and Deep Kernels as Data-Adapted Kernels, DEEPK 2024: International Workshop on Deep Learning and Kernel Machines (2024) · link
  10. Y. Saleh, A. Iske, A. Yachmenev, J. Küpper, Augmenting Basis Sets by Normalizing Flows, Proceedings in Applied Mathematics and Mechanics 23, e202200239 (2023) · link
  11. Y. Saleh, V. Sanjay, A. Iske, A. Yachmenev, J. Küpper, Active learning of potential-energy surfaces of weakly bound complexes with regression-tree ensembles, The Journal of Chemical Physics 155, 144109 (2021) · link

Software

Active-Learning-of-PES Active learning of potential-energy surfaces with regression-tree ensembles
FlowBasis Spectral learning — basis sets augmented by normalizing flows for solving differential equations
vibrojet Molecular rovibrational kinetic and potential-energy operators via Taylor-mode automatic differentiation

Recent talks

  • 2026 · Learning, sharing, and using optimized vibrational coordinates — ExoMol 2026, University College London, United Kingdom (invited)
  • 2026 · Learning bases via normalizing flows, applications to solving molecular Schrödinger equations and image compression — International Conference on Scientific Computing and Machine Learning, Bath, United Kingdom
  • 2025 · Normalizing flows: from learning probability distributions to basis-set discovery — Linköping University, Sweden (invited)
  • 2025 · Learning basis sets using unitary and bounded bijective operators — International Conference in Numerical Mathematics and Scientific Computing, Uppsala University, Sweden
  • 2025 · Bounds on the generalization error in active learning — 6th Northern Lights Deep Learning Conference (NLDL), Tromsø, Norway (poster)

20 talks and posters in total, 6 of them invited — full list.

This profile is generated from the same data as my website and CV.

Popular repositories Loading

  1. AL_tutorial AL_tutorial Public

    A tutorial on how to build neural networks for potential energy surfaces of molecules.

    Jupyter Notebook 2 2

  2. cminject cminject Public

    Forked from CFEL-CMI/cminject

    CMInject: A framework for particle injection trajectory simulations

    Python

  3. saleh0694.github.io saleh0694.github.io Public

    Research website and personal blog

    Python

  4. Saleh0694 Saleh0694 Public

    Config files for my GitHub profile.

    HTML

  5. FDFV FDFV Public

    Exercises for the course "Numerical Approximation of PDEs by Finite Differences and Finite Volumes" at Universität Hamburg for the summer semester 2023

    Jupyter Notebook

  6. rule-engine rule-engine Public

    Forked from zeroSteiner/rule-engine

    A lightweight, optionally typed expression language with a custom grammar for matching arbitrary Python objects.

    Python