Sequential sampling framework for metamodeling uncertainty reduction in multilevel optimization of hierarchical systems

2021 ◽  
pp. 1-23
Author(s):  
Can Xu ◽  
Ping Zhu ◽  
Zhao Liu

Abstract Metamodels instead of computer simulations are often adopted to reduce the computational cost in the uncertainty based multilevel optimization. However, metamodel techniques may bring prediction discrepancy, which is defined as metamodeling uncertainty, due to the limited training data. An unreliable solution will be obtained when the metamodeling uncertainty is ignored, while an overly conservative solution, which contradicts the original intension of the design, may be got when both parametric and metamodeling uncertainty are treated concurrently. Hence, an adaptive sequential sampling framework is developed for the metamodeling uncertainty reduction of multilevel systems to obtain a solution that approximates the true solution. Based on the Kriging model for the probabilistic analytical target cascading, the proposed framework establishes a revised objective-oriented sampling criterion and sub-model selection criterion, which can realize the location of additional samples and the selection of subsystem requiring sequential sampling. Within the sampling criterion, the metamodeling uncertainty is decomposed by the Karhunen-Loeve expansion into a set of stochastic variables, and then polynomial chaos expansion is employed for uncertainty quantification. The polynomial coefficients are encoded and integrated in the selection criterion to obtain subset sensitivity indices for the sub-model selection. The effectiveness of the developed framework for metamodeling uncertainty reduction is demonstrated on a mathematical example and an application.

Sensors ◽  
2020 ◽  
Vol 20 (18) ◽  
pp. 5332
Author(s):  
Carlos A. Duchanoy ◽  
Hiram Calvo ◽  
Marco A. Moreno-Armendáriz

Surrogate Modeling (SM) is often used to reduce the computational burden of time-consuming system simulations. However, continuous advances in Artificial Intelligence (AI) and the spread of embedded sensors have led to the creation of Digital Twins (DT), Design Mining (DM), and Soft Sensors (SS). These methodologies represent a new challenge for the generation of surrogate models since they require the implementation of elaborated artificial intelligence algorithms and minimize the number of physical experiments measured. To reduce the assessment of a physical system, several existing adaptive sequential sampling methodologies have been developed; however, they are limited in most part to the Kriging models and Kriging-model-based Monte Carlo Simulation. In this paper, we integrate a distinct adaptive sampling methodology to an automated machine learning methodology (AutoML) to help in the process of model selection while minimizing the system evaluation and maximizing the system performance for surrogate models based on artificial intelligence algorithms. In each iteration, this framework uses a grid search algorithm to determine the best candidate models and perform a leave-one-out cross-validation to calculate the performance of each sampled point. A Voronoi diagram is applied to partition the sampling region into some local cells, and the Voronoi vertexes are considered as new candidate points. The performance of the sample points is used to estimate the accuracy of the model for a set of candidate points to select those that will improve more the model’s accuracy. Then, the number of candidate models is reduced. Finally, the performance of the framework is tested using two examples to demonstrate the applicability of the proposed method.


2018 ◽  
Author(s):  
Roman Zubatyuk ◽  
Justin S. Smith ◽  
Jerzy Leszczynski ◽  
Olexandr Isayev

<p>Atomic and molecular properties could be evaluated from the fundamental Schrodinger’s equation and therefore represent different modalities of the same quantum phenomena. Here we present AIMNet, a modular and chemically inspired deep neural network potential. We used AIMNet with multitarget training to learn multiple modalities of the state of the atom in a molecular system. The resulting model shows on several benchmark datasets the state-of-the-art accuracy, comparable to the results of orders of magnitude more expensive DFT methods. It can simultaneously predict several atomic and molecular properties without an increase in computational cost. With AIMNet we show a new dimension of transferability: the ability to learn new targets utilizing multimodal information from previous training. The model can learn implicit solvation energy (like SMD) utilizing only a fraction of original training data, and archive MAD error of 1.1 kcal/mol compared to experimental solvation free energies in MNSol database.</p>


Author(s):  
Tarun Gangwar ◽  
Dominik Schillinger

AbstractWe present a concurrent material and structure optimization framework for multiphase hierarchical systems that relies on homogenization estimates based on continuum micromechanics to account for material behavior across many different length scales. We show that the analytical nature of these estimates enables material optimization via a series of inexpensive “discretization-free” constraint optimization problems whose computational cost is independent of the number of hierarchical scales involved. To illustrate the strength of this unique property, we define new benchmark tests with several material scales that for the first time become computationally feasible via our framework. We also outline its potential in engineering applications by reproducing self-optimizing mechanisms in the natural hierarchical system of bamboo culm tissue.


Forecasting ◽  
2021 ◽  
Vol 3 (1) ◽  
pp. 56-90
Author(s):  
Monica Defend ◽  
Aleksey Min ◽  
Lorenzo Portelli ◽  
Franz Ramsauer ◽  
Francesco Sandrini ◽  
...  

This article considers the estimation of Approximate Dynamic Factor Models with homoscedastic, cross-sectionally correlated errors for incomplete panel data. In contrast to existing estimation approaches, the presented estimation method comprises two expectation-maximization algorithms and uses conditional factor moments in closed form. To determine the unknown factor dimension and autoregressive order, we propose a two-step information-based model selection criterion. The performance of our estimation procedure and the model selection criterion is investigated within a Monte Carlo study. Finally, we apply the Approximate Dynamic Factor Model to real-economy vintage data to support investment decisions and risk management. For this purpose, an autoregressive model with the estimated factor span of the mixed-frequency data as exogenous variables maps the behavior of weekly S&P500 log-returns. We detect the main drivers of the index development and define two dynamic trading strategies resulting from prediction intervals for the subsequent returns.


2013 ◽  
Vol 2013 ◽  
pp. 1-10
Author(s):  
Lei Luo ◽  
Chao Zhang ◽  
Yongrui Qin ◽  
Chunyuan Zhang

With the explosive growth of the data volume in modern applications such as web search and multimedia retrieval, hashing is becoming increasingly important for efficient nearest neighbor (similar item) search. Recently, a number of data-dependent methods have been developed, reflecting the great potential of learning for hashing. Inspired by the classic nonlinear dimensionality reduction algorithm—maximum variance unfolding, we propose a novel unsupervised hashing method, named maximum variance hashing, in this work. The idea is to maximize the total variance of the hash codes while preserving the local structure of the training data. To solve the derived optimization problem, we propose a column generation algorithm, which directly learns the binary-valued hash functions. We then extend it using anchor graphs to reduce the computational cost. Experiments on large-scale image datasets demonstrate that the proposed method outperforms state-of-the-art hashing methods in many cases.


2021 ◽  
Author(s):  
Mark Zhao ◽  
Ryosuke Okuno

Abstract Equation-of-state (EOS) compositional simulation is commonly used to model the interplay between phase behavior and fluid flow for various reservoir and surface processes. Because of its computational cost, however, there is a critical need for efficient phase-behavior calculations using an EOS. The objective of this research was to develop a proxy model for fugacity coefficient based on the Peng-Robinson EOS for rapid multiphase flash in compositional flow simulation. The proxy model as implemented in this research is to bypass the calculations of fugacity coefficients when the Peng-Robinson EOS has only one root, which is often the case at reservoir conditions. The proxy fugacity model was trained by artificial neural networks (ANN) with over 30 million fugacity coefficients based on the Peng-Robinson EOS. It accurately predicts the Peng- Robinson fugacity coefficient by using four parameters: Am, Bm, Bi, and ΣxiAij. Since these scalar parameters are general, not specific to particular compositions, pressures, and temperatures, the proxy model is applicable to petroleum engineering applications as equally as the original Peng-Robinson EOS. The proxy model is applied to multiphase flash calculations (phase-split and stability), where the cubic equation solutions and fugacity coefficient calculations are bypassed when the Peng-Robinson EOS has one root. The original fugacity coefficient is analytically calculated when the EOS has more than one root, but this occurs only occasionally at reservoir conditions. A case study shows the proxy fugacity model gave a speed-up factor of 3.4% in comparison to the conventional EOS calculation. Case studies also demonstrate accurate multiphase flash results (stability and phase split) and interchangeable proxy models for different fluid cases with different (numbers of) components. This is possible because it predicts the Peng-Robinson fugacity in the variable space that is not specific to composition, temperature, and pressure. For the same reason, non-zero binary iteration parameters do not impair the applicability, accuracy, robustness, and efficiency of the model. As the proxy models are specific to individual components, a combination of proxy models can be used to model for any mixture of components. Tuning of training hyperparameters and training data sampling method helped reduce the mean absolute percent error to less than 0.1% in the ANN modeling. To the best of our knowledge, this is the first generalized proxy model of the Peng-Robinson fugacity that is applicable to any mixture. The proposed model retains the conventional flash iteration, the convergence robustness, and the option of manual parameter tuning for fluid characterization.


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