Enhancing machine learning in gas–solid interaction analysis: Addressing feature selection and dimensionality challenges

IF 23.5 1区 化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR Coordination Chemistry Reviews Pub Date : 2025-03-03 DOI:10.1016/j.ccr.2025.216583
Yoshiyasu Takefuji
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Abstract

This paper addresses the critical importance of accurate analysis in research, emphasizing the necessity of error-free and unbiased calculations. While ground truth values are pivotal for validating accuracy, their absence poses challenges in feature importance, feature selection, and clustering methods commonly used in machine learning. Liu et al. have introduced innovative models targeting gas-solid interactions, but their reliance on model-specific methodologies raises concerns about potential biases and erroneous conclusions. This study advocates for robust statistical validation techniques, including the application of Variance Inflation Factor (VIF), Spearman's correlation, and Kendall's tau, to enhance the reliability of feature selection and ensure more accurate insights. By emphasizing a rigorous approach to statistical significance, this paper aims to improve the interpretability and effectiveness of machine learning applications in this specialized field.
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加强气固相互作用分析中的机器学习:应对特征选择和维度挑战
本文论述了准确分析在研究中的重要性,强调了无误差和无偏计算的必要性。虽然基础真值对于验证准确性至关重要,但它们的缺失对机器学习中常用的特征重要性、特征选择和聚类方法构成了挑战。Liu等人已经引入了针对气固相互作用的创新模型,但他们对特定模型方法的依赖引起了对潜在偏差和错误结论的担忧。本研究提倡稳健的统计验证技术,包括应用方差膨胀因子(VIF)、Spearman相关和Kendall tau,以提高特征选择的可靠性,确保更准确的见解。通过强调统计显著性的严格方法,本文旨在提高机器学习应用在这一专业领域的可解释性和有效性。
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来源期刊
Coordination Chemistry Reviews
Coordination Chemistry Reviews 化学-无机化学与核化学
CiteScore
34.30
自引率
5.30%
发文量
457
审稿时长
54 days
期刊介绍: Coordination Chemistry Reviews offers rapid publication of review articles on current and significant topics in coordination chemistry, encompassing organometallic, supramolecular, theoretical, and bioinorganic chemistry. It also covers catalysis, materials chemistry, and metal-organic frameworks from a coordination chemistry perspective. Reviews summarize recent developments or discuss specific techniques, welcoming contributions from both established and emerging researchers. The journal releases special issues on timely subjects, including those featuring contributions from specific regions or conferences. Occasional full-length book articles are also featured. Additionally, special volumes cover annual reviews of main group chemistry, transition metal group chemistry, and organometallic chemistry. These comprehensive reviews are vital resources for those engaged in coordination chemistry, further establishing Coordination Chemistry Reviews as a hub for insightful surveys in inorganic and physical inorganic chemistry.
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