Reshaping biomolecular structure prediction through strategic conformational exploration with HelixFold-S1

Nature Machine Intelligence, Published online: 02 July 2026; doi:10.1038/s42256-026-01264-2 Liu and colleagues introduce HelixFold-S1, a guided sampling strategy for biomolecular complex structure prediction that targets high-probability interaction regions. The method achieves higher accuracy than traditional unguided methods while reducing computational costs.