Enhancing Computational Efficiency in Porous Media Analysis: Integrating Machine Learning with Monte Carlo Ray Tracing

IF 17.7 1区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY Accounts of Chemical Research Pub Date : 2024-07-03 DOI:10.1115/1.4065895
Farhin Tabassum, S. Hajimirza
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Abstract

Monte Carlo ray tracing (MCRT) has been a widely implemented and reliable computational method for calculating light-matter interaction in porous media, the computational modeling of porous media and performing MCRT becomes significantly expensive when dealing with intricate structures and numerous dependent variables. Hence, Machine Learning (ML) models have been utilized to overcome computational burdens. In this study, we investigate two distinct frameworks for characterizing radiative properties in porous media for pack-free and packing-based methods. We employ two different regression tools for each case, namely Gaussian process regressions for pack-free MCRT and Convolutional Neural Network (CNN) models for pack-based MCRT to predict the radiative properties. Our study highlights the importance of selecting the appropriate regression method based on the physical model, which can lead to significant computational efficiency improvement. Our results show that both models can predict the radiative properties with high accuracy (>90%). Furthermore, we demonstrate that combining MCRT with ML inference not only enhances predictive accuracy but also reduces the computational cost of simulation by more than 96% using the GP model and 99% for the CNN model.
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提高多孔介质分析的计算效率:将机器学习与蒙特卡洛射线追踪相结合
蒙特卡洛射线追踪(MCRT)是计算多孔介质中光与物质相互作用的一种广泛应用且可靠的计算方法,但在处理复杂结构和众多因变量时,多孔介质的计算建模和执行 MCRT 变得非常昂贵。因此,人们利用机器学习(ML)模型来克服计算负担。在本研究中,我们针对无填料和基于填料的方法,研究了表征多孔介质辐射特性的两种不同框架。我们针对每种情况采用了两种不同的回归工具,即无填料 MCRT 的高斯过程回归和基于填料的 MCRT 的卷积神经网络(CNN)模型来预测辐射特性。我们的研究强调了根据物理模型选择适当回归方法的重要性,这可以显著提高计算效率。我们的研究结果表明,这两种模型都能以较高的准确率(大于 90%)预测辐射特性。此外,我们还证明了将 MCRT 与 ML 推理相结合不仅能提高预测精度,而且还能降低模拟计算成本,使用 GP 模型可降低 96% 以上,使用 CNN 模型可降低 99%。
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来源期刊
Accounts of Chemical Research
Accounts of Chemical Research 化学-化学综合
CiteScore
31.40
自引率
1.10%
发文量
312
审稿时长
2 months
期刊介绍: Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.
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