XGBoost performance in predicting corrosion inhibition efficiency of Benzimidazole Compounds

Authors

  • Diah Rahayu Ningtias STIKES Semarang
  • Muhamad Akrom Universitas Dian Nuswantoro

DOI:

https://doi.org/10.62411/jimat.v1i2.11021

Abstract

In this study, we compare the performance of the XGBoost model with a Support Vector Machine (SVM) model from the literature in predicting a given task. Performance metrics such as the coefficient of determination (R2), root mean squared error (RMSE), and mean absolute error (MAE) were utilized to evaluate and compare the models. The XGBoost model achieved an R² of 0.99, an RMSE of 2.54, and an MAE of 1.96, significantly outperforming the SVM model, which recorded an R² of 0.96 and an RMSE of 6.79. The scatter plot for the XGBoost model further illustrated its superior performance, showing a tight clustering of points around the ideal line (y = x), indicating high accuracy and low prediction errors. These findings suggest that the XGBoost model is highly effective for the given prediction task, likely due to its ability to capture complex patterns and interactions within the data.

References

V.C. Anadebe, V.I. Chukwuike, S. Ramanathan, and R.C. Barik, Cerium-based metal organic framework (Ce-MOF) as corrosion inhibitor for API 5L X65 steel in CO2- saturated brine solution: XPS, DFT/MD-simulation, and machine learning model prediction, Process Safety and Environmental Protection, 168, 499–512 (2022), https://doi.org/10.1016/J.PSEP.2022.10.016.

M. Akrom, Investigation of natural extracts as green corrosion inhibitors in steel using density functional theory, Jurnal Teori dan Aplikasi Fisika, 10(1), 89-102 (2022), https://doi.org/10.23960%2Fjtaf.v10i1.2927.

T.L. Yusuf, T.W. Quadri, G.F. Tolufashe, L.O. Olasunkanmi, E.E. Ebenso, and W.E. Van Zyl, Synthesis and structures of divalent Co, Ni, Zn and Cd complexes of mixed dichalcogen and dipnictogen ligands with corrosion inhibition properties: Experimental and computational studies, RSC Adv, 10(69), 41967–41982 (2020), https://doi.org/10.1039/d0ra07770d.

H. Kumar and V. Yadav, Highly efficient and eco-friendly acid corrosion inhibitor for mild steel: Experimental and theoretical study, J Mol Liq, 335, (2021), https://doi.org/10.1016/j.molliq.2021.116220.

M. Akrom, DFT Investigation of Syzygium Aromaticum and Nicotiana Tabacum Extracts as Corrosion Inhibitor, Science Tech: Jurnal Ilmu Pengetahuan dan Teknologi, 8(1), 42-48 (2022), https://doi.org/10.30738/st.vol8.no1.a11775.

C. Verma, M.A. Quraishi, and E.E. Ebenso, Quinoline and its derivatives as corrosion inhibitors: A review, Surfaces and Interfaces, 21, 100634 (2020), https://doi.org/10.1016/J.SURFIN.2020.100634.

M. Akrom and T. Sutojo, Investigasi Model Machine Learning Berbasis QSPR pada Inhibitor Korosi Pirimidin Investigation of QSPR-Based Machine Learning Models in Pyrimidine Corrosion Inhibitors, Eksergi, 20(2), 107-111 (2023), https://doi.org/10.31315/e.v20i2.9864.

F.E. Abeng and V.C. Anadebe, Combined electrochemical, DFT/MD-simulation and hybrid machine learning based on ANN-ANFIS models for prediction of doxorubicin drug as corrosion inhibitor for mild steel in 0.5 M H2SO4 solution, Comput Theor Chem, 1229, 114334 (2023), https://doi.org/10.1016/J.COMPTC.2023.114334.

M. Akrom, S. Rustad, and H.K. Dipojono, A machine learning approach to predict the efficiency of corrosion inhibition by natural product-based organic inhibitors, Phys Scr, 99,(3), 036006 (2024), https://doi.org/10.1088/1402-4896/ad28a9.

T.W. Quadri, L.O. Olasunkanmi, O.E. Fayemi, H. Lgaz, O. Dagdag, E.M. Sherif, A.A. Alrashdi, E.D. Akpan, H. Lee, and E.E. Ebenso, Computational insights into quinoxaline-based corrosion inhibitors of steel in HCl: Quantum chemical analysis and QSPR-ANN studies, Arabian Journal of Chemistry, 15(7), 103870 (2022), https://doi.org/10.1016/J.ARABJC.2022.103870.

R.L. Camacho-Mendoza, L. Feria, L.Á. Zárate-Hernández, J.G. Alvarado-Rodríguez, and J. Cruz-Borbolla, New QSPR model for prediction of corrosion inhibition using conceptual density functional theory, J Mol Model, 28(8), (2022), https://doi.org/10.1007/s00894-022-05240-6.

M. Boudalia, R.M. Fernández-Domene, L. Guo, S. Echihi, M.E. Belghiti, A. Zarrouk, A. Bellaouchou, A. Guenbour, and J. García-Antón, Experimental and Theoretical Tests on the Corrosion Protection of Mild Steel in Hydrochloric Acid Environment by the Use of Pyrazole Derivative, Materials, 16(2), (2023), https://doi.org/10.3390/ma16020678.

M. Akrom, S. Rustad, and H.K. Dipojono, Machine learning investigation to predict corrosion inhibition capacity of new amino acid compounds as corrosion inhibitors, Results Chem, 6, 101126 (2023), https://doi.org/10.1016/J.RECHEM.2023.101126.

L.B. Coelho, D. Zhang, Y.V. Ingelgem, D. Steckelmacher, A. Nowé, and H. Terryn, Reviewing machine learning of corrosion prediction in a data-oriented perspective, npj Materials Degradation, 6(1), (2022), https://doi.org/10.1038/s41529-022-00218-4.

T.W. Quadri, L.O. Olasunkanmi, O.E. Fayemi, E.D. Akpan, H. Lee, H. Lgaz, C. Verma, L. Guo, S. Kaya, and E.E. Ebenso, Multilayer perceptron neural network-based QSAR models for the assessment and prediction of corrosion inhibition performances of ionic liquids, Comput Mater Sci, 214, (2022), https://doi.org/10.1016/j.commatsci.2022.111753.

M. Akrom, S. Rustad, A.G. Saputro, and H.K. Dipojono, Data-driven investigation to model the corrosion inhibition efficiency of Pyrimidine-Pyrazole hybrid corrosion inhibitors, Comput Theor Chem, 1229, 114307 (2023), https://doi.org/10.1016/J.COMPTC.2023.114307.

M. Akrom, S. Rustad, and H.K. Dipojono, Prediction of Anti-Corrosion performance of new triazole derivatives via Machine learning, Comp and Theoretical Chem, 1236, 114599 (2024), https://doi.org/10.1016/j.comptc.2024.114599.

T.W. Quadri, L.O. Olasunkanmi, E.D. Akpan, O.E. Fayemi, H. Lee, H. Lgaz, C. Verma, L. Guo, S. Kaya, and E.E. Ebenso, Development of QSAR-based (MLR/ANN) predictive models for effective design of pyridazine corrosion inhibitors, Mater Today Commun, 30, 103163 (2022), https://doi.org/10.1016/J.MTCOMM.2022.103163.

M. Akrom, S. Rustad, and H.K. Dipojono, SMILES-based machine learning enables the prediction of corrosion inhibition capacity, MRS Comm, (2024), https://doi.org/10.1557/s43579-024-00551-6.

M. Akrom, S. Rustad, and H.K. Dipojono, Variational quantum circuit-based quantum machine learning approach for predicting corrosion inhibition efficiency of pyridine-quinoline compounds, Mater Today Quantum, (2024), https://doi.org/10.1016/j.mtquan.2024.100007.

L. Li et al., The discussion of descriptors for the QSAR model and molecular dynamics simulation of benzimidazole derivatives as corrosion inhibitors,” Corrosion Science, vol. 99, p. 76–88, Oct 2015, https://doi.org/10.1016/j.corsci.2015.06.003.

C. Beltran-Perez, A.A.A. Serrano, G. Solís-Rosas, A. Martínez-Jiménez, R. Orozco-Cruz, A. Espinoza-Vázquez, and A. Miralrio, A General Use QSAR-ARX Model to Predict the Corrosion Inhibition Efficiency of Drugs in Terms of Quantum Mechanical Descriptors and Experimental Comparison for Lidocaine, Int J Mol Sci, 23(9), (2022), https://doi.org/10.3390/ijms23095086.

Y.G. Skrypnik, T.F. Doroshenko, and S.Y. Skrypnik, ON THE INFLUENCE OF THE NATURE OF SUBSTITUENTS ON THE INHIBITING ACTIVITY OF META-AND PARA-SUBSTITUTED PYRIDINES, Materials Science, 31, 324-330 (1996), https://doi.org/10.1007/BF00558554.

T.V. Doroshenko, S.N. Lyashchuk, and Y.G. Skrypnik, The HSAB Principle in the Description of the Inhibitive Effectiveness of Heterocyclic N-Bases, Protection of Metals, 36, 244-247 (2000).

M. Akrom, T. Sutojo, A. Pertiwi, S. Rustad, and H.K. Dipojono, Investigation of Best QSPR-Based Machine Learning Model to Predict Corrosion Inhibition Performance of Pyridine-Quinoline Compounds, J Phys Conf Ser, 2673 (1), 012014 (2023), https://doi.org/10.1088/1742-6596/2673/1/012014.

S. Budi, M. Akrom, H. Al Azies, U. Sudibyo, T. Sutojo, G.A. Trisnapradika, A.N. Safitri, A. Pertiwi, and S. Rustad, 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, KnE Engineering, 78-87 (2024), https://doi.org/10.18502/keg.v6i1.15351.

M. Akrom, A.G. Saputro, A.L. Maulana, A. Ramelan, A. Nuruddin, S. Rustad, and H.K. Dipojono, “DFT and microkinetic investigation of oxygen reduction reaction on corrosion inhibition mechanism of iron surface by Syzygium Aromaticum extract, Appl Surf Sci, 615, 156319 (2023), https://doi.org/10.1016/j.apsusc.2022.156319.

W. Herowati, W.A.E. Prabowo, M. Akrom, T. Sutojo, N.A. Setiyanto, A.W. Kurniawan, N.N. Hidayat, and S. Rustad, Prediction of Corrosion Inhibition Efficiency Based on Machine Learning for Pyrimidine Compounds: A Comparative Study of Linear and Non-linear Algorithms, KnE Engineering, 68-77 (2024), https://doi.org/10.18502/keg.v6i1.15350.

M. Akrom, S. Rustad, A.G. Saputro, A. Ramelan, F. Fathurrahman, and H.K. Dipojono, A combination of machine learning model and density functional theory method to predict corrosion inhibition performance of new diazine derivative compounds, Mater Today Commun, 35, 106402 (2023), https://doi.org/10.1016/J.MTCOMM.2023.106402.

M. Akrom, S. Rustad, and H.K. Dipojono, Development of quantum machine learning to evaluate the corrosion inhibition capability of pyrimidine compounds, Mater Today Comm, 39, 108758 (2024), https://doi.org/10.1016/j.mtcomm.2024.108758.

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Published

2024-07-06