arXiv:2510.23449cs.LG2025-10被引 1

用量子力学原理构建神经网络,实现更准确的不确定性估计。

Schrodinger Neural Network and Uncertainty Quantification: Quantum Machine

  • 将输入映射为波函数,通过玻恩法则计算概率分布。
  • 天然保证概率非负且归一,可解析计算均值、方差等统计量。
  • 适合需要精确不确定性量化和多峰预测的高可靠性场景。

我们提出薛定谔神经网络(SNN),一种基于量子力学原理的条件密度估计与不确定性量化框架。SNN将每个输入映射为输出空间上的归一化波函数,并通过玻恩法则计算预测概率 $p(y|x)=ig| ψ_x(y)ig|^2$。该方法通过学习谱展开(如切比雪夫多项式)的复系数,其模平方直接给出条件密度,且具有解析归一化特性。这一表示带来三大优势:构造上保证概率非负与精确归一;通过基态模式干涉实现自然多模态,无需显式混合模型;可高效计算均值、方差及校准诊断等函数,形式为系数空间中的二次型。我们建立了SNN的统计与计算基础:(i)采用单位球面参数化的精确最大似然训练;(ii)引入受物理启发的二次正则项(动能与势能),源自局域化与谱复杂度间的不确定性关系;(iii)发展低秩与可分离扩展以处理多维输出;(iv)通过自伴算子表示可观测、约束与弱标签;(v)构建评估多峰预测的完整框架。SNN提供了一种连贯且可计算的概率预测新范式,将点估计提升为物理解释的振幅分布。

原文摘要 · Abstract (English)

We introduce the Schrodinger Neural Network (SNN), a principled architecture for conditional density estimation and uncertainty quantification inspired by quantum mechanics. The SNN maps each input to a normalized wave function on the output domain and computes predictive probabilities via the Born rule. The SNN departs from standard parametric likelihood heads by learning complex coefficients of a spectral expansion (e . g ., Chebyshev polynomials) whose squared modulus yields the conditional density $p(y|x)=\left| ψ_x(y)\right| {}^2$ with analytic normalization. This representation confers three practical advantages: positivity and exact normalization by construction, native multimodality through interference among basis modes without explicit mixture bookkeeping, and yields closed-form (or efficiently computable) functionals$-$such as moments and several calibration diagnostics$-$as quadratic forms in coefficient space. We develop the statistical and computational foundations of the SNN, including (i) training by exact maximum-likelihood with unit-sphere coefficient parameterization, (ii) physics-inspired quadratic regularizers (kinetic and potential energies) motivated by uncertainty relations between localization and spectral complexity, (iii) scalable low-rank and separable extensions for multivariate outputs, (iv) operator-based extensions that represent observables, constraints, and weak labels as self-adjoint matrices acting on the amplitude space, and (v) a comprehensive framework for evaluating multimodal predictions. The SNN provides a coherent, tractable framework to elevate probabilistic prediction from point estimates to physically inspired amplitude-based distributions.

神经网络不确定性量子机制密度估计

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