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Preprint Aug 2026

Reaction-Transformation-Aware Flow Matching for Generalizable Transition State Generation

Transition-state (TS) structures define the energetic barriers and mechanistic pathways of elementary chemical reactions, yet their identification remains computationally demanding because conventional saddle-point searches require expensive quantum-mechanical calculations. Recent machine-learning approaches have accel...

Kai-Peng Zeng, Wen-Xin Zhai, Sheng-Rui Xu et al. · 0 citations
Open access Jul 2026

Improvements in chemical reaction pathway exploration algorithms and dataset generation

Chemical reaction networks provide a comprehensive framework for understanding complex reaction systems, in which reaction path exploration is a critical component. In this study, molecular structures are represented as bond-electron matrices, and reaction candidates are systematically enumerated through matrix transfo...

Zhaojia Dong, Hanwen Zhang, Bowen Li et al. · 0 citations

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