论文标题
动态光谱估计的误差界限
Error bounds for dynamical spectral estimation
论文作者
论文摘要
动力频谱估计是一种良好的数值方法，用于估算马尔可夫过渡算子的特征值和特征功能。尽管该方法已被广泛应用于生物分子模拟中，但其误差属性仍然很少理解。在这里，我们分析了一种动态光谱估计方法的误差，称为“构象动力学的变分方法”（VAC）。我们绑定了VAC估计值的近似误差和估计误差。我们的分析建立了VAC的收敛属性，并提出了调整VAC的新策略以提高准确性。
Dynamical spectral estimation is a well-established numerical approach for estimating eigenvalues and eigenfunctions of the Markov transition operator from trajectory data. Although the approach has been widely applied in biomolecular simulations, its error properties remain poorly understood. Here we analyze the error of a dynamical spectral estimation method called "the variational approach to conformational dynamics" (VAC). We bound the approximation error and estimation error for VAC estimates. Our analysis establishes VAC's convergence properties and suggests new strategies for tuning VAC to improve accuracy.
