arXiv:2605.02836cs.LGmath.AT2026-05被引 1

用数学公式实现点云与图的可信分类,无需训练即可保证预测正确性。

A Closed-Form Persistence-Landmark Pipeline for Certified Point-Cloud and Graph Classification

  • 基于拓扑签名设计闭式分类流水线,仅用标签推导出权重规则和置信证书。
  • 在多个数据集上性能超越现有基于图谱的方法,部分任务达最优水平。
  • 适合需要可解释性与可靠性保障的科学计算、药物分子分类场景。

我们提出PLACE(Persistence-Landmark Analytic Classification Engine),一种通过持久同调特征对点云和图进行分类的闭式流水线。仅从训练标签中导出了三项定量保障:基于边距的过风险率、闭式描述子选择规则、以及每条预测的证书,无需学习权重或保留校准集。嵌入将Mitra-Virk单点坐标函数在稀疏地标网格上求和;闭式权重规则 $w_k^2 /propto (d_{k+1}^2 - d_k^2)/R_k^2$ 在 $ν$-一致性下最大化Mitra-Virk仿射证书的扭曲斜率。(i)获得 $O(kR/(Δ oot{m_{ ext{min}}}))$ 的边距界,由类别均值分离度 $Δ$ 和嵌入半径 $R$ 驱动,在样本稀缺情形 $m esim R/Δ$ 下被Le Cam极小极大下界匹配。(ii)Ledoit-Wolf收缩协方差下的马哈拉诺比斯边距是64个描述子化学图池中最强的闭式排序器(11个基准平均斯皮尔曼相关系数 $ρ= +0.56$,10个为正);各向同性近似 $Δ/ oot{ ext{ℓ}}$ 在同质蛋白/社交池中具有闭式选择一致性率。(iii)训练时确定的证书无预测开销,涵盖三种具体半径(Pinelis、高斯插值、方差感知Pinelis-Bernstein)。实验表明,PLACE在Orbit5k上为最强图谱方法,在MUTAG与COX2上匹配最强拓扑基线且差异不显著;剩余差距可归因于两类可诊断情形(NCI1/NCI109上的描述子盲区;其他任务的池覆盖限制)。Pinelis-Bernstein半径在12个基准中触发8次;在MUTAG上,经验与总体最近中心规则在940个测试预测中完全一致,验证了证书机制的有效性。

原文摘要 · Abstract (English)

We introduce PLACE (Persistence-Landmark Analytic Classification Engine), a closed-form pipeline for classifying point clouds and graphs through their persistent-homology signatures. Three quantitative guarantees -- a margin-based excess-risk rate, a closed-form descriptor-selection rule, and a per-prediction certificate -- are derived from training labels alone, with no learned weights or held-out calibration. The embedding sums Mitra-Virk single-point coordinate functions over a sparse landmark grid; the closed-form weight rule $w_k^2 \propto (d_{k+1}^2 - d_k^2)/R_k^2$ maximizes the distortion slope in Mitra-Virk's affine certificate under $ν$-coherence. (i) An $O(kR/(Δ\sqrt{m_{\min}}))$ margin bound, driven by class-mean separation $Δ$ and embedding radius $R$, matched in the sample-starved regime $m \lesssim R/Δ$ by a Le Cam minimax lower bound. (ii) The Mahalanobis margin under Ledoit-Wolf-shrunk covariance is the strongest closed-form ranker on a 64-descriptor chemical-graph pool (mean Spearman $ρ= +0.56$ across 11 benchmarks, positive on 10 of 11); the isotropic surrogate $Δ/\sqrt{\ell}$ admits a closed-form selection-consistency rate on the homogeneous protein/social pools. (iii) A training-time-decided certificate, with no per-prediction overhead, in three concrete radii (Pinelis, Gaussian plug-in, and variance-aware Pinelis-Bernstein). Empirically, PLACE is the strongest diagram-based method on Orbit5k and matches the strongest topology-based baseline within statistical noise on MUTAG and COX2; remaining gaps fall into two diagnosable regimes (descriptor blindness on NCI1/NCI109; pool-coverage limits elsewhere). The Pinelis-Bernstein radius fires on 8 of the 12 benchmarks; on MUTAG the empirical and population nearest-centroid rules agree on every one of 940 held-out test predictions, validating the certificate's mechanism.

拓扑机器学习点云分类可信分类持久同调

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