arXiv:2511.14056cs.LGcs.AI2025-11

解决流形生成模型中距离分布失真问题,实现稳定可靠的先验建模。

Radial Compensation: The Inverse Base-Distribution Problem for Chart-Based Generative Models on Riemannian Manifolds

  • 提出径向补偿方法,精确还原目标距离分布
  • 补偿后先验在不同坐标图下保持不变,稳定性显著提升
  • 适用于蛋白质构象等需要精确距离建模的场景

球面和双曲空间上的隐变量模型通常从基点的切空间中采样高斯分布,再将其映射到流形上。此时从基点出发的距离是携带语义的关键:如层级深度、旋转角度或蛋白框架相对于参考构象的偏差。我们发现标准构造会悄然将建模者期望的距离分布替换为一个固定形式的缩放卡方分布,且其形状无法通过调节尺度改变。为此,我们求解了逆问题:给定目标距离分布,推导出实现该分布的切空间密度的闭式解。证明该解是在广泛坐标图下具有图表无关似然性的唯一各向同性选择,并给出了忽略此问题对变分自编码器造成的损失下界及显式常数。实验通过精确的每轮归一化审计验证,补偿后的先验对坐标图不变,跨尺度稳定;所有对比基线在训练中均坍缩至坐标的边界,而补偿方法可恢复曲率信息,在相同精度下蛋白取向似然从2.58降至0.87纳特。

原文摘要 · Abstract (English)

Latent-variable models on spheres and hyperbolic spaces usually draw a Gaussian in the tangent space at a base point and push it onto the manifold. On these spaces the distance from the base point is the coordinate that carries meaning: depth in a hierarchy, the angle of a rotation, the deviation of a protein frame from a reference. We show that the standard construction silently replaces whatever distance distribution the modeler intended with a fixed one, a scaled chi law whose shape no setting of the scale can change. We then solve the reverse problem. Given the intended distance distribution, we derive in closed form the tangent density that realizes it, prove it is the only isotropic choice with chart-independent likelihoods for a broad class of charts, and prove a lower bound with explicit constants on what ignoring the problem costs a variational autoencoder. Experiments backed by an exact per-run normalization audit confirm that the compensated prior is invariant to the chart and stable across scales, every wrapped baseline we train collapses to the boundary of its chart, curvature becomes recoverable where the wrapped prior fails and protein-orientation likelihood improves from 2.58 to 0.87 nats at identical accuracy.

生成模型流形学习概率建模蛋白质结构

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