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Derivative-based Shapley value for global sensitivity analysis and machine learning explainability 基于衍生的夏普利值,用于全局敏感性分析和机器学习的可解释性
IF 1.7 4区 工程技术 Q1 Mathematics Pub Date : 2024-05-01 DOI: 10.1615/int.j.uncertaintyquantification.2024051548
Hui Duan, Giray Okten
We introduce a new Shapley value approach for global sensitivity analysis and machine learning explainability. The method is based on the first-order partial derivatives of the underlying function. The computational complexity of the method is linear in dimension (number of features), as opposed to the exponential complexity of other Shapley value approaches in the literature. Examples from global sensitivity analysis and machine learning are used to compare the method numerically with activity scores, SHAP, and KernelSHAP.
我们为全局敏感性分析和机器学习可解释性引入了一种新的夏普利值方法。该方法基于基础函数的一阶偏导数。该方法的计算复杂度与维度(特征数量)呈线性关系,而文献中其他夏普利值方法的计算复杂度呈指数关系。全局灵敏度分析和机器学习中的实例将用于对该方法与活动评分、SHAP 和 KernelSHAP 进行数值比较。
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引用次数: 0
Probabilistic Uncertainty Propagation Using Gaussian Process Surrogates 利用高斯过程代理进行概率不确定性传播
IF 1.7 4区 工程技术 Q1 Mathematics Pub Date : 2024-05-01 DOI: 10.1615/int.j.uncertaintyquantification.2024052162
Paolo Manfredi
This paper introduces a simple and computationally tractable probabilistic framework for forward uncertainty quantification based on Gaussian process regression, also known as Kriging. The aim is to equip uncertainty measures in the propagation of input uncertainty to simulator outputs with predictive uncertainty and confidence bounds accounting for the limited accuracy of the surrogate model, which is mainly due to using a finite amount of training data. The additional uncertainty related to the estimation of some of the prior model parameters (namely, trend coefficients and kernel variance) is further accounted for. Two different scenarios are considered. In the first one, the Gaussian process surrogate is used to emulate the actual simulator and propagate input uncertainty in the framework of a Monte Carlo analysis, i.e., as computationally cheap replacement of the original code. In the second one, semi-analytical estimates for the statistical moments of the output quantity are obtained directly based on their integral definition. The estimates for the first scenario are more general, more tractable, and they naturally extend to inputs of higher dimensions. The impact of noise on the target function is also discussed. Our findings are demonstrated based on a simple illustrative function and validated by means of several benchmark functions and a high-dimensional test case with more than a hundred uncertain variables.
本文介绍了基于高斯过程回归(也称为克里金)的前向不确定性量化概率框架,该框架操作简单,计算量可控。其目的是在将输入不确定性传播到模拟器输出的过程中,为不确定性度量配备预测不确定性和置信度边界,并考虑到代理模型的有限准确性,这主要是由于使用了有限数量的训练数据。与一些先验模型参数(即趋势系数和核方差)的估算有关的额外不确定性也得到了进一步考虑。我们考虑了两种不同的情况。第一种情况是使用高斯过程代理来模拟实际模拟器,并在蒙特卡罗分析框架内传播输入的不确定性,即以低计算成本替代原始代码。第二种情况是直接根据积分定义,对输出量的统计矩进行半分析估计。第一种情况下的估计值更通用、更简单,而且可以自然扩展到更高维度的输入。我们还讨论了噪声对目标函数的影响。我们的研究结果基于一个简单的示例函数,并通过几个基准函数和一个包含一百多个不确定变量的高维测试案例进行了验证。
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引用次数: 0
PARALLEL PARTIAL EMULATION IN APPLICATIONS 应用中的并行局部仿真
IF 1.7 4区 工程技术 Q1 Mathematics Pub Date : 2024-05-01 DOI: 10.1615/int.j.uncertaintyquantification.2024048538
Yingjie Gao, E Bruce Pitman
Emulators are used to approximate the output of large computer simulations.Statistical emulators are surrogates that, in addition to predicting the mean behavior of the system, provide an estimate of the error in that prediction.Classical Gaussian Stochastic Process emulators predict scalar outputs based on a modest number of input parameters.To make predictions across a space-time field of input variables is not feasible using classical Gaussian process methods.Parallel Partial Emulation is a new statistical emulator methodology that predicts a field of outputs at space-time locations, based on a set of input parameters of modest dimension.Parallel partial emulation is constructed as a Gaussian process in parameter space, but no correlation in space/time is assumed. Thus the computational work of parallel partial emulation scales as the cube of the number of input parameters (as traditional Gaussian Process emulation) and linearly with space-time grid.The behavior of Parallel Partial Emulation predictions in complex applications is not well understood.Scientists would like to understand how predictions depend on the separation of input parameters, across the space-time outputs.It is also of interest to study whether the emulator predictions inherit properties (e.g conservation) from the numerical simulator.This paper studies the properties of emulator predictions, in the context of scalar and systems of partial differential equation.
仿真器用于近似大型计算机仿真的输出。统计仿真器是一种代用工具,除了预测系统的平均行为外,还提供预测误差的估计值。并行局部仿真是一种新的统计仿真方法,它能根据一组维度适中的输入参数,预测时空位置的输出场。并行局部仿真在参数空间中构建为高斯过程,但不假定时空相关性。因此,并行局部仿真的计算工作量与输入参数数量的立方成比例(与传统的高斯过程仿真一样),与时空网格成线性比例。科学家们希望了解预测如何依赖于输入参数的分离以及跨时空的输出。研究仿真器预测是否继承了数值模拟器的特性(如守恒性)也很有意义。
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引用次数: 0
Structure-Preserving Model Order Reduction of Random Parametric Linear Systems via Regression 通过回归减少随机参数线性系统的结构保持模型阶次
IF 1.7 4区 工程技术 Q1 Mathematics Pub Date : 2024-04-01 DOI: 10.1615/int.j.uncertaintyquantification.2024048898
Xiaolong Wang, Siqing Liu
We investigate model order reduction (MOR) of random parametric linear systems via the regression method. By sampling the random parameters containing in the coefficient matrices of the systems via Latin hypercube method, the iterative rational Krylov algorithm (IRKA) is used to generate sample reduced models corresponding to the sample data. We assemble the resulting reduced models by interpolating the coefficient matrices of reduced sample models with the regression technique, where the generalized polynomial chaos (gPC) are adopted to characterize the random dependence coming from the original systems. Noting the invariance of the transfer function with respect to restricted equivalence transformations, the regression method is conducted based on the controllable canonical form of reduced sample models in such a way to improve the accuracy of reduced models greatly. We also provide a posteriori error bound for the projection reduction method in the stochastic setting. We showcase the efficiency of the proposed approach by two large-scale systems along with random parameters: a synthetic model and a mass-spring-damper system.
我们通过回归方法研究了随机参数线性系统的模型阶次还原(MOR)。通过拉丁超立方法对包含在系统系数矩阵中的随机参数进行采样,利用迭代有理克雷洛夫算法(IRKA)生成与样本数据相对应的样本还原模型。我们利用回归技术对还原样本模型的系数矩阵进行插值,从而组装出还原模型,其中采用广义多项式混沌(gPC)来表征来自原始系统的随机依赖性。注意到传递函数在受限等价变换方面的不变性,回归方法基于还原样本模型的可控规范形式,从而大大提高了还原模型的精度。我们还为随机环境下的投影还原法提供了后验误差约束。我们通过两个具有随机参数的大型系统:合成模型和质量弹簧-阻尼系统,展示了所提方法的效率。
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引用次数: 0
Maximizing Regional Sensitivity Analysis indices to find sensitive model behaviors 最大化区域敏感性分析指数,找到敏感的模型行为
IF 1.7 4区 工程技术 Q1 Mathematics Pub Date : 2024-04-01 DOI: 10.1615/int.j.uncertaintyquantification.2024051424
Sebastien Roux, Patrice Loisel, Samuel Buis
We address the question of sensitivity analysis for model outputs of any dimension using Regional Sensitivity Analysis (RSA). Classical RSA computes sensitivity indices related to the impact of model inputs variations on the occurrence of a target region of the model output space. In this work, we put this perspective one step further by proposing to find, for a given model input, the region whose occurrence is best explained by the variations of this input. When it exists, this region can be seen as a model behavior which is particularly sensitive to the variations of the model input under study. We name this method mRSA (for maximized RSA).mRSA is formalized as an optimization problem using region-based sensitivity indices. Two formulations are studied, one theoretically and one numerically using a dedicated algorithm. Using a 2D test model and an environmental model producing time series, we show that mRSA, as a new model exploration tool, can provide interpretable insights on the sensitivity of model outputs of various dimensions.
我们使用区域敏感性分析(RSA)来解决任何维度模型输出的敏感性分析问题。经典的区域灵敏度分析计算的是模型输入变化对模型输出空间目标区域出现情况影响的灵敏度指数。在这项工作中,我们将这一观点向前推进了一步,提出针对给定的模型输入,找到其出现最能解释该输入变化的区域。当该区域存在时,可将其视为对所研究的模型输入变化特别敏感的模型行为。我们将这种方法命名为 mRSA(最大化 RSA)。mRSA 被正式表述为一个使用基于区域的敏感性指数的优化问题。我们研究了两种公式,一种是理论公式,另一种是使用专用算法的数值公式。通过使用一个二维测试模型和一个产生时间序列的环境模型,我们证明了 mRSA 作为一种新的模型探索工具,可以为不同维度模型输出的敏感性提供可解释的见解。
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引用次数: 0
SOLVING STOCHASTIC INVERSE PROBLEMS FOR CFD USING DATA-CONSISTENT INVERSION AND AN ADAPTIVE STOCHASTIC COLLOCATION METHOD 利用数据一致反演和自适应随机搭配法解决 cfd 的随机逆问题
IF 1.7 4区 工程技术 Q1 Mathematics Pub Date : 2024-04-01 DOI: 10.1615/int.j.uncertaintyquantification.2024049566
Hector Galante, Anca Belme, Jean-Camille Chassaing, Timothy Wildey
We present a non-intrusive adaptive stochastic collocation method coupled with a data-consistent inference framework to optimize stochastic inverse problems solve in CFD. The purpose of the proposed data-consistent method is, given a model and some observed output probability density function (pdf), to build a new model input pdf which is consistent with both the model and the data. Solving stochastic inverse problems in CFD is however very costly, which is why we use a surrogate or metamodel in the data-consistent inference method. This surrogate model is built using an adaptive stochastic collocation approach based on a stochastic error estimator and simplex elements in the parameters space. The efficiency of the proposed method is evaluated on analytical test cases and two CFD configurations. The metamodel inference results are shown to be as accurate as crude Monte Carlo inferences while performing 103 less deterministic computations for smooth and discontinuous response surfaces. Moreover, the proposed method is shown to be able to reconstruct both an observed pdf on the data and a data-generating distribution in the uncertain parameter space under certain conditions.
我们提出了一种非侵入式自适应随机配位方法,该方法与数据一致性推理框架相结合,用于优化 CFD 中随机逆问题的求解。所提出的数据一致性方法的目的是,在给定一个模型和一些观测到的输出概率密度函数(pdf)的情况下,建立一个与模型和数据都一致的新模型输入 pdf。然而,解决 CFD 中的随机逆问题成本很高,因此我们在数据一致性推理方法中使用了代用模型或元模型。这种代用模型是利用基于随机误差估计器和参数空间中的单纯形元素的自适应随机配位方法建立的。在分析测试案例和两种 CFD 配置上评估了所提方法的效率。结果表明,元模型推断结果与粗略的蒙特卡洛推断结果一样精确,同时对平滑和不连续响应面的确定性计算量减少了 103%。此外,在某些条件下,建议的方法还能重建数据上的观测 pdf 和不确定参数空间中的数据生成分布。
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引用次数: 0
Uncertainty Analysis for Drift-Diffusion Equations 漂移-扩散方程的不确定性分析
IF 1.7 4区 工程技术 Q1 Mathematics Pub Date : 2024-04-01 DOI: 10.1615/int.j.uncertaintyquantification.2024039459
Greta Marino, Jan-Frederik Pietschmann, Alois Pichler
We study evolution equations of drift-diffusion type when various parameters are random. Motivated by applications in pedestrian dynamics, we focus on the case when the total mass is, due to boundary or reaction terms, not conserved. After providing existence and stability for the deterministic problem, we consider uncertainty in the data. Instead of a sensitivity analysis we propose to measure functionals of the solution, so-called quantities of interest (QoI), by involving scalarizing statistics. For these summarizing statistics we provide probabilistic continuity results.
我们研究了各种参数随机时的漂移-扩散型演化方程。受行人动力学应用的启发,我们重点研究了由于边界项或反应项导致总质量不守恒的情况。在提供了确定性问题的存在性和稳定性之后,我们考虑了数据的不确定性。我们建议通过标量统计来测量解的函数,即所谓的兴趣量(QoI),而不是敏感性分析。对于这些概括统计量,我们提供了概率连续性结果。
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引用次数: 0
Analysis of the Challenges in Developing Sample-Based Multi-fidelity Estimators for Non-deterministic Models 为非确定性模型开发基于样本的多保真度估计器的挑战分析
IF 1.7 4区 工程技术 Q1 Mathematics Pub Date : 2024-03-01 DOI: 10.1615/int.j.uncertaintyquantification.2024050125
Bryan Reuter, Gianluca Geraci, Timothy Wildey
Multifidelity (MF) Uncertainty Quantification (UQ) seeks to leverage and fuse information from a collection of models to achieve greater statistical accuracy with respect to a single-fidelity counterpart, while maintaining an efficient use of computational resources.Despite many recent advancements in MF UQ, several challenges remain and these often limit its practical impact in certain application areas. In this manuscript, we focus on the challenges introduced by non-deterministic models to sampling MF UQ estimators.Non-deterministic models produce different responses for the same inputs, which means their outputs are effectively noisy. MF UQ becomes complicated by this noise since many state-of-the-art approaches rely on statistics, e.g., the correlation among models, to optimally fuse information and allocate computational resources. We demonstrate how the statistics of the quantities of interest, which impact the design, effectiveness, and use of existing MF UQ techniques, change as functions of the noise. With this in hand, we extend the unifying Approximate Control Variate framework to account for non-determinism, providing for the first time a rigorous means of comparing the effect of non-determinism on different multifidelity estimators and analyzing their performance with respect to one another. Numerical examples are presented throughout the manuscript to illustrate and discuss the consequences of the presented theoretical results.
多保真度不确定性量化(Multifidelity (MF) Uncertainty Quantification, UQ)旨在利用和融合来自一系列模型的信息,以达到比单保真度模型更高的统计精度,同时保持计算资源的有效利用。尽管多保真度不确定性量化最近取得了许多进展,但仍存在一些挑战,这些挑战往往限制了其在某些应用领域的实际影响。在本手稿中,我们将重点讨论非确定性模型给采样 MF UQ 估计器带来的挑战。非确定性模型会对相同的输入产生不同的响应,这意味着它们的输出实际上是有噪声的。MF UQ 因这种噪声而变得复杂,因为许多最先进的方法都依赖于统计数据,例如模型之间的相关性,来优化信息融合和计算资源的分配。我们展示了影响现有中频统一质量技术的设计、有效性和使用的相关量的统计数据是如何随着噪声的变化而变化的。有鉴于此,我们扩展了统一的近似控制变量框架,以考虑非确定性,首次提供了一种严格的方法来比较非确定性对不同多保真度估计器的影响,并分析它们彼此的性能。手稿中还列举了一些数字实例,以说明和讨论所提出的理论结果的后果。
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引用次数: 0
EXTREME LEARNING MACHINES FOR VARIANCE-BASED GLOBAL SENSITIVITY ANALYSIS 基于方差的全局敏感性分析的极端学习机
IF 1.7 4区 工程技术 Q1 Mathematics Pub Date : 2024-03-01 DOI: 10.1615/int.j.uncertaintyquantification.2024049519
John Darges, Alen Alexanderian, Pierre Gremaud
Variance-based global sensitivity analysis (GSA) can provide a wealth of information when applied to complex models. A well-known Achilles’ heel of this approach is its computational cost which often renders it unfeasible in practice. An appealing alternative is to analyze instead the sensitivity of a surrogate model with the goal of lowering computational costs while maintaining sufficient accuracy. Should a surrogate be “simple" enough to be amenable to the analytical calculations of its Sobol’ indices, the cost of GSA is essentially reduced to the construction of the surrogate. We propose a new class of sparse weight Extreme Learning Machines (SW-ELMs) which, when considered as surrogates in the context of GSA, admit analytical formulas for their Sobol’ indices and, unlike the standard ELMs, yield accurate approximations of these indices. The effectiveness of this approach is illustrated through both traditional benchmarks in the field and on a chemical reaction network.
基于方差的全局敏感性分析(GSA)可为复杂模型提供大量信息。众所周知,这种方法的致命弱点是计算成本高,在实践中往往不可行。一个有吸引力的替代方法是分析代用模型的敏感性,目的是降低计算成本,同时保持足够的准确性。如果代用模型足够 "简单",适合于对其索布尔指数进行分析计算,那么 GSA 的成本基本上就降低到了代用模型的构建上。我们提出了一类新的稀疏权重极限学习机(SW-ELMs),将其视为 GSA 中的代理变量时,它们的 Sobol'指数可以用分析公式计算,与标准 ELMs 不同的是,它们可以得到这些指数的精确近似值。我们通过现场的传统基准和化学反应网络来说明这种方法的有效性。
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引用次数: 0
Measuring inputs-outputs association for time-depending hazard models under safety objectives using kernels 利用核素测量安全目标下随时间变化的危险模型的投入产出关联性
IF 1.7 4区 工程技术 Q1 Mathematics Pub Date : 2024-03-01 DOI: 10.1615/int.j.uncertaintyquantification.2024049119
Matieyendou LAMBONI
A methodology for assessing the inputs-outputs association for time-depending predictive models under failure mode for instance is investigated. Firstly, new dependency models for sampling random values of uncertain inputs that comply with the safety objectives are provided. Secondly, the asymmetric role of outputs and inputs leads to develop new kernel-based statistical tests of independence between the inputs and outputs using the dependency models. The associated test statistics are normalized so as to introduce new kernel-based sensitivity indices (Kb-SIs). Such first-order and total Kb-SIs allow for i) assessing the inputs effects on the whole dynamic outputs subjected to safety objectives, ii) dealing with sensitivity functionals (SFs) having heavy-tailed distributions or non-stationary time-depending SFs thanks to kernel methods. Our approach is also well-suited for dynamic models with prescribed copulas of inputs.
以故障模式为例,研究了一种评估时滞预测模型输入输出关联的方法。首先,为符合安全目标的不确定输入随机值采样提供了新的依赖模型。其次,由于输出和输入的非对称作用,利用依存模型开发了新的基于核的输入和输出独立性统计检验。对相关的测试统计量进行归一化处理,以引入新的基于内核的灵敏度指数(Kb-SIs)。这种一阶和总的 Kb-SIs 可用于 i) 评估输入对整个动态输出的影响,以达到安全目标;ii) 利用核方法处理具有重尾分布或非平稳的随时间变化的灵敏度函数(SF)。我们的方法也非常适合具有规定输入协方差的动态模型。
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引用次数: 0
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International Journal for Uncertainty Quantification
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