Open access
Jul 2026
CLRe: A Synergistic Dual‐Engine Framework for One‐Step Retrosynthesis Prediction
A label‐free contrastive metric that quantifies intrinsic molecular complexity to optimize training pacing and adapt label smoothing to act as a topological buffer, which preserves the search entropy required for complex multi‐path chemical reasoning.
Tian-Hao Su, Xi-Tao Wang, Mu-Sen Li et al.
· Advancement of science · 0 citations