Nature Communications, Published online: 13 June 2026; doi:10.1038/s41467-026-74101-0 Predicting transition states of chemical reactions is demanding. A generative flow model in distance geometry space, dubbed TS-DFM, is proposed, achieving higher structural accuracy and better generalizability than Cartesian-based approaches.
Generative flow model on distance geometry for predicting transition states of chemical reactions
Jian Sun
