arXiv AI August 17, 2026 By Kaipeng Zeng, Wenxi Zhai, Shengrui Xu, Jie Zhao, Bowen Li, Shiyue Wang, Junchi Yan, Tong Zhu

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

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arXiv:2608. 14076v1 Announce Type: cross Abstract: 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.

Summary generated by The Flow from the publisher's feed. The full article lives at arXiv AI.

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Order Matters in Retrosynthesis: Structure-aware Generation via Reaction-Center-Guided Discrete Flow Matching

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