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cond-mat.mtrl-sci2026
Structure-Agnostic Prediction of the Electronic Density of States with a Chemical Language Model
Ivan D. Rubtsov, Ivan V. Dudakov, Vadim V. Korolev
The electronic density of states (DOS) is conventionally computed from a relaxed crystal structure, which is unavailable for compounds that have been neither synthesized nor catalo…
cond-mat.mtrl-sci2025
Enhancing composition-based materials property prediction by cross-modal knowledge transfer
Ivan Rubtsov, Ivan Dudakov, Yuri Kuratov +1
Crystal graph neural networks are widely applicable in modeling experimentally synthesized compounds and hypothetical materials with unknown synthesizability. In contrast, structur…