相场问题机器学习策略基准测试

IF 17.7 1区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY Accounts of Chemical Research Pub Date : 2024-07-04 DOI:10.1088/1361-651x/ad5f4a
R. Dingreville, Andreas E Robertson, Vahid Attari, Michael Greenwood, N. Ofori-Opoku, Mythreyi Ramesh, Peter W. Voorhees, Qian Zhang
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引用次数: 0

摘要

我们提出了一个综合基准框架,用于评估应用于相场问题的机器学习方法。该框架重点关注四个关键分析领域,这对于以系统化和结构化的方式评估此类方法的性能至关重要。首先,对内插法任务进行检查,以确定预测精度和误差随模拟时间累积的趋势。其次,还根据相同的指标对外推法任务进行评估。第三,研究模型性能与数据要求之间的关系,以了解这些方法对预测和稳健性的影响。最后,对系统误差进行分析,以确定引发高误差的特定事件或不经意的罕见事件。评估微结构演变的局部和全局描述的定量指标,以及其他代表相场问题的标量指标,被用于这四个分析领域。这一基准框架为评估机器学习策略应用于相场问题的有效性和局限性提供了途径,最终促进了机器学习策略的实际应用。
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Benchmarking machine learning strategies for phase-field problems
We present a comprehensive benchmarking framework for evaluating machine-learning approaches applied to phase-field problems. This framework focuses on four key analysis areas crucial for assessing the performance of such approaches in a systematic and structured way. Firstly, interpolation tasks are examined to identify trends in prediction accuracy and accumulation of error over simulation time. Secondly, extrapolation tasks are also evaluated according to the same metrics. Thirdly, the relationship between model performance and data requirements is investigated to understand the impact on predictions and robustness of these approaches. Finally, systematic errors are analyzed to identify specific events or inadvertent rare events triggering high errors. Quantitative metrics evaluating the local and global description of the microstructure evolution, along with other scalar metrics representative of phase-field problems, are used across these four analysis areas. This benchmarking framework provides a path to evaluate the effectiveness and limitations of machine-learning strategies applied to phase-field problems, ultimately facilitating their practical application.
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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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