Beyond RMSD: Deterministic Dlow Matching for Ultrafast and Physically Validated Transition-State Generation
hehua Li, Saisai Yu, Qiuyin Zhu, Zhenming Liu, Yongsheng Li, Shengwen Yang
This paper introduces Kairos-GFM, a model that generates transition states with high physical fidelity and low RMSD, outperforming diffusion-based methods but underperforming transport-based ones.
bioRxiv · Oct 1, 2026 · PreprintBiochemistry