Machine Learning of First Principles Observables
E. Gelžinytė, Gábor Csányi, Janine George et al.
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Preprint
Jul 2026
Machine Learning Materials Properties by Encoding Orbital-Projected Density of States
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 descriptors that carry no information...
Paulo R. Pires, Pierre-Paul De Breuck, Mauro Fava et al.
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