利用多项式函数提高机器学习模型在预测吡啶-喹啉化合物作为缓蚀剂的缓蚀效率方面的准确性

Setyo Budi, Muhamad Akrom, Harun Al Azies, Usman Sudibyo, T. Sutojo, Gustina Alfa Trisnapradika, Aprilyani Nur Safitri, Ayu Pertiwi, S. Rustad
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引用次数: 0

摘要

一直以来,缓蚀剂技术的探索广泛依赖于实验方法,而实验方法本身具有成本高、持续时间长和资源利用率高等特点。然而,最近出现的 ML 方法作为研究具有缓蚀特性的潜在材料的一种有前途的途径,引起了人们的关注。本研究试图利用多项式函数来提高 ML 模型的预测能力。具体来说,研究重点是评估吡啶喹啉化合物在缓蚀方面的有效性。我们对多种 ML 模型进行了系统评估,整合了多项式函数以增强其预测能力。多项式函数的集成显著提高了所有测试模型的预测准确性。值得注意的是,SVR 模型表现最为出色,其 R² 为 0.936,RMSE 为 0.093。这项研究的结果表明,将多项式函数纳入 ML 模型可显著提高预测准确性。所提出的 SVR 模型是预测吡啶-喹啉化合物缓蚀潜力的可靠工具。这种开创性的方法为推动机器学习方法的发展提供了宝贵的见解,有助于设计和制造具有良好缓蚀性能的材料。关键词:机器学习、多项式、缓蚀性、吡啶-喹啉
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Implementation of Polynomial Functions to Improve the Accuracy of Machine Learning Models in Predicting the Corrosion Inhibition Efficiency of Pyridine-Quinoline Compounds as Corrosion Inhibitors
Historically, the exploration of corrosion inhibitor technology has relied extensively on experimental methodologies, which are inherently associated with substantial costs, prolonged durations, and significant resource utilization. However, the emergence of ML approaches has recently garnered attention as a promising avenue for investigating potential materials with corrosion inhibition properties. This study endeavors to enhance the predictive capacity of ML models by leveraging polynomial functions. Specifically, the investigation focuses on assessing the effectiveness of pyridinequinoline compounds in mitigating corrosion. Diverse ML models were systematically evaluated, integrating polynomial functions to augment their predictive capabilities. The integration of polynomial functions notably amplifies the predictive accuracy across all tested models. Notably, the SVR model emerges as the most adept, exhibiting R² of 0.936 and RMSE of 0.093. The outcomes of this inquiry underscore a significant enhancement in predictive accuracy facilitated by the incorporation of polynomial functions within ML models. The proposed SVR model stands out as a robust tool for prognosticating the corrosion inhibition potential of pyridine-quinoline compounds. This pioneering approach contributes invaluable insights into advancing machine learning methodologies geared toward designing and engineering materials with promising corrosion inhibition properties. Keywords: machine learning, polynomial, corrosion inhibition, pyridine-quinoline
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