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Saleh0694/README.md
Yahya Saleh

Website CV Google Scholar LinkedIn X Email

Hey, I'm Yahya, an applied mathematician and research engineer. I have experience in building and analyzing machine learning models for scientific computing and engineering problems.

I am genuinely passionate about pushing the boundaries of what is machine computable. I developed a new spectral-learning framework for solving Schrödinger equations that describe vibrations of molecules and built software that eases the adoption of this framework in practical applications (not that the framework is widely adopted but getting there :v).

In more industrial applications, I've built test automation and data-fixture tooling for banking systems, prototyped AI-agent integrations with the Model Context Protocol (MCP), and worked on cloud deployment of machine learning models.

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