115 citations · 272 across the 12 of their papers we have counts for
Showing 2026Show all
2 papers · 1 filter
cond-mat.mtrl-sci2026
MANDALA: An E(3)-Equivariant Graph Neural Network Framework for Learning Electronic-Structure Operators with Observable Guidance
Bartosz Brzoza, Wiktoria Szopa, Zakaria Elabid +5
Electronic-structure calculations based on Kohn-Sham density functional theory remain indispensable in computational materials science and chemistry. Their computational cost, howe…
cs.LG2026
Molecules Meet Language: Confound-Aware Representation Learning and Chemical Property Steering in Transformer-VAE Latent Spaces
Zakaria Elabid, Jan Andrzejewski, Bartosz Brzoza +1
Molecular generative models often assume meaningful latent geometry, but apparent property predictability can reflect sequence-level shortcuts rather than chemical organization. We…