Open access
Aug 2026
AtomFlow: generative prediction of chemical reactions in 3D space
The results demonstrate that the flow-matching generative paradigm based on 3D molecular structure evolution can ensure the physical plausibility of reactions and provide directly verifiable predictions for tasks such as drug design and catalystdesign that rely on accurate 3D structures.
En-Ji Li, Si-Yu Hu, Xiao Tian et al.
· AI for Science · 0 citations