{"title":"Enhancing machine learning in gas–solid interaction analysis: Addressing feature selection and dimensionality challenges","authors":"Yoshiyasu Takefuji","doi":"10.1016/j.ccr.2025.216583","DOIUrl":null,"url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":289,"journal":{"name":"Coordination Chemistry Reviews","volume":"534 ","pages":"Article 216583"},"PeriodicalIF":20.3000,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Coordination Chemistry Reviews","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0010854525001535","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
引用次数: 0
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.
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.