Logo RUB
  • Institute
    • ICAMS
      • Mission
      • Structure
      • Members
      • Fellows
      • Scientific Reports
    • Departments & Research Groups
      • Atomistic Modelling and Simulation
      • Scale-Bridging Thermodynamic and Kinetic Simulation
      • Micromechanical and Macroscopic Modelling
      • Artificial Intelligence for Integrated Material Science
      • Computational Design of Functional Interfaces
      • Scale-Bridging Simulation of Functional Composites
      • Materials Informatics and Data Science
      • High-Performance Computing in Materials Science
    • Central Services
      • Coordination Office
      • IT
  • Research
    • Overview
    • Publications
    • Software and Data
    • Collaborative research
    • Research networks
    • Young enterprises
  • Teaching
    • Overview
    • Materialwissenschaft B.Sc.
    • Materials Science and Simulation M.Sc.
    • ICAMS Graduate School
    • Student Projects
  • News & Events
    • Overview
    • News
    • Seminars and Workshops
    • Conferences
  • Services
    • Overview
    • Contact
    • Open positions
    • Travel information
 
ICAMS
ICAMS
MENÜ
  • RUB-STARTSEITE
  • Institute
    • ICAMS
    • Departments & Research Groups
    • Central Services
  • Research
    • Overview
    • Publications
    • Software and Data
    • Collaborative research
    • Research networks
    • Young enterprises
  • Teaching
    • Overview
    • Materialwissenschaft B.Sc.
    • Materials Science and Simulation M.Sc.
    • ICAMS Graduate School
    • Student Projects
  • News & Events
    • Overview
    • News
    • Seminars and Workshops
    • Conferences
  • Services
    • Overview
    • Contact
    • Open positions
    • Travel information

Just another WordPress site - Ruhr-Universität Bochum

Machine learning materials properties by encoding orbital-projected density of states

P. Pires, P. De Breuck, M. Fava, H. Wang, M. Marques

arXiv: 2607.07339, xx, xx, (2026)

Download: BibTEX

Graph neural networks have become the dominant machine-learning architecture for predicting materials properties from crystal structures. Yet the initialization of atomic node features has received comparatively little attention, and conventional approaches rely on static elemental de- scriptors that carry no information about the quantum-mechanical electronic environment of each atom in its crystalline host. Here we show that augmenting atomic node representations with site-projected orbital density of states (pDOS) fingerprints, computed directly from density func- tional theory calculations, yields systematic and substantial improvements in predictive performance. These representations are fused with Pettifor elemental embeddings at each atomic site before mes- sage passing. For the superconducting critical temperature Tc and the optical dielectric constant ϵ∞, the pDOS augmentation reduces prediction errors by 22.9% and 27.9%, respectively, relative to the elemental-descriptor baseline. These improvements are comparable to those achieved by doubling the training-set size. The gains are, however, contingent on training-set size. For the magnetic ex- change energies of Heusler compounds, a substantially smaller dataset, the improvement is reduced, indicating that pDOS augmentation is most effective when the training data exceeds the length of the pDOS feature vector. We introduce an interpretable spectral attention-gating mechanism that reveals that the model autonomously learns to prioritize the orbital channels and energy windows most physically relevant to each target property. These results establish pDOS-augmented graph nodes as a broadly applicable strategy for infusing first-principles electronic-structure knowledge into graph networks, opening a practical route to high-accuracy property prediction in data-scarce regimes.

back
{"type":"article", "name":"p.pires20267", "author":"P. Pires and P. De Breuck and M. Fava and H. Wang and M. Marques", "title":"Machine learning materials properties by encoding orbitalprojected density of states", "journal":"arXiv: 2607.07339", "volume":"xx", "OPTnumber":"", "OPTmonth":"7", "year":"2026", "OPTpages":"xx", "OPTnote":"", "OPTkey":"", "DOI":""}
Logo RUB
  • Open positions
  • Travel information
  • Imprint
  • Privacy Policy
  • Sitemap
Ruhr-Universität Bochum
Universitätsstraße 150
44801 Bochum

  • Open positions
  • Travel information
  • Imprint
  • Privacy Policy
  • Sitemap
Seitenanfang Kontrast N