Scalable Boltzmann generators for equilibrium sampling of large-scale materials

Article excerpt

Nature Communications, Published online: 05 June 2026; doi:10.1038/s41467-026-73900-9 The authors develop a size-transferable Boltzmann Generator architecture tailored to materials. This scalable approach enables rapid, one-shot equilibrium sampling for systems with over 1,000 atoms and accurate absolute free energies.