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20212026
most citedAutomated optimization of convergence parameters in plane wave density functional theory calculations via a tensor decomposition-based uncertainty quantification

14 citations · 16 across the 8 of their papers we have counts for

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cs.LG2026

HEDGEHOG: Hierarchical Evaluation of Drug Generators Through Rigorous Filtration

Daria A. Ryabchenko, Pavel Gurevich, Shamil Kadyrov +5

Generative molecular models can support early drug discovery by proposing new candidate compounds de novo. In practice, useful candidates must balance target-relevant activity, phy…