$\text{GSF-}χ$：手性图变换器的全局立体化学场

中文摘要 AI 辅助

对映体共享原子、键和成对距离，但在手性环境中可能表现不同，因此分子编码器必须尊重原子重标号和固有旋转，同时不能对反射视而不见。我们提出GSF-$\chi$，一种图变换器，其中立体生成单元调节所有成对相互作用，而不是将单个原子特殊化。每个中心或轴向立体生成单元在所有原子上创建一个反射偶宇称相位场，一个手性赝标量$\chi$设置潜在查询-键块上相对旋转的方向，产生一个反射反转而非保持不变的\textbf{手性RoPE}。一个$C_2$投影将镜像偶的ECD峰计数和位置与镜像奇的峰符号分开。我们证明了该算子的偶-奇分解及其在显式规范角色条件下的标注反转、置换和单元阶恒等式；性质测试和坐标反射审计端到端验证了这些定律。GSF-$\chi$在所有中心ECD输出上领先，并在轴向Rotation和Symbol上分别比最强基线提高$12.6\\%$和$7.9\\%$。等预算对照表明，Rotation优势归因于全局符号支持而非参数或边数；$C_2$投影在完全监督下以较小的原始准确率代价实现精确的对映体对一致性，并在镜像监督稀缺时变得具有预测性。

英文摘要

Enantiomers share atoms, bonds, and pairwise distances yet can behave differently in chiral environments, so molecular encoders must respect atom relabelings and proper rotations without becoming blind to reflection. We introduce GSF-$χ$, a graph transformer in which stereogenic units modulate all pairwise interactions rather than single out one atom as special. Each central or axial stereogenic unit creates a reflection-even phase field over all atoms, a handedness pseudoscalar $χ$ sets the direction of a relative rotation on latent query--key blocks, giving a \textbf{Chiral-RoPE} that reflection inverts rather than leaves fixed. A $C_2$ projection separates mirror-even ECD peak counts and positions from mirror-odd peak signs. We prove the operator's even--odd decomposition and its annotation-inversion, permutation, and unit-order identities under explicit canonical-role conditions; property tests and a coordinate-reflection audit verify the laws end to end. GSF-$χ$ leads every central-ECD output and improves axial Rotation and Symbol by $12.6\%$ and $7.9\%$ over the strongest baseline. Equal-budget controls attribute the Rotation advantage to global signed support rather than parameter or edge count; the $C_2$ projection yields exact enantiomer-pair consistency at a small raw-accuracy cost under complete supervision and becomes predictive when mirror supervision is scarce.

发表机构

• Shanghai Innovation Institute（上海创新研究院）
• Fudan University（复旦大学）

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