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Predicting Methanol Space-Time Yield from CO2 Hydrogenation Using Machine Learning: Statistical Evaluation of Penalized Regression Techniques Al Azies, Harun; Akrom, Muhamad; Budi, Setyo; Alfa Trisnapradika, Gustina; Nur Safitri, Aprilyani
International Journal of Advances in Data and Information Systems Vol. 5 No. 2 (2024): October 2024 - International Journal of Advances in Data and Information System
Publisher : Indonesian Scientific Journal

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.59395/ijadis.v5i2.1341

Abstract

This study investigates the effectiveness of machine learning techniques, specifically penalized regression models Ridge Regression, Lasso Regression, and Elastic Net Regression in predicting methanol space-time yield (STY) from CO2 hydrogenation data. Using a dataset derived from Cu-based catalyst research, the study implemented a comprehensive preprocessing approach, including data cleaning, imputation, outlier removal, and normalization. The models were rigorously evaluated through 10-fold cross-validation and tested on unseen data. Ridge Regression outperformed the other models, achieving the lowest Root Mean Squared Error (RMSE) of 0.7706, Mean Absolute Error (MAE) of 0.5627, and Mean Squared Error (MSE) of 0.5938. In comparison, Lasso and Elastic Net Regression models exhibited higher error metrics. Feature importance analysis revealed that Gas Hourly Space Velocity (GHSV) and Molar Masses of Support significantly influence catalytic activity. These findings suggest that Ridge Regression is a promising tool for accurately predicting methanol production, providing valuable insights for optimizing catalytic processes and advancing sustainable practices in chemical engineering.
Ensemble Stacking of Machine Learning Approach for Predicting Corrosion Inhibitor Performance of Pyridazine Compounds Ariyanto, Noval; Azies, Harun Al; Akrom, Muhamad
International Journal of Advances in Data and Information Systems Vol. 5 No. 2 (2024): October 2024 - International Journal of Advances in Data and Information System
Publisher : Indonesian Scientific Journal

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.59395/ijadis.v5i2.1346

Abstract

Corrosion is a major challenge affecting various industrial sectors, leading to increased operational costs and decreased equipment efficiency. The use of organic corrosion inhibitors is one of the promising solutions. This study applies an ensemble algorithm with a stacking method to estimate pyridazine-derived compounds corrosion inhibition efficiency. This study utilized various molecular characteristics of pyridazine compounds as inputs to predict inhibition efficiency values. After evaluating several boosting models, the stacking technique was chosen as it showed the best results. Stacking Model 6, which combines XGB, LGBM, and CatBoost as the base model with Random Forest as the meta-model, produced the most accurate prediction with an RMSE of 0.055. These findings indicate that machine learning approaches can effectively and efficiently predict corrosion inhibitor performance. This method offers a faster and more economical alternative to conventional experimental methods.
IMPLEMENTASI QSVM DALAM KLASIFIKASI BINER PADA KASUS KANKER PROSTAT Hilmy, Nur Amalina Rahmaputri; Akrom, Muhamad
NERO (Networking Engineering Research Operation) Vol 9, No 2 (2024): Nero - 2024
Publisher : Jurusan Teknik Informatika Fakultas Teknik Universitas Trunojoyo Madura

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.21107/nero.v9i2.27781

Abstract

Quantum Machine Learning (QML) is increasingly attracting attention as a potential solution to improve computational performance, especially in handling complex and big data-driven classification tasks. In this study, the Quantum Support Vector Machine (QSVM) algorithm is applied to prostate cancer classification, with the results compared to the classical Support Vector Machine (SVM) model. QSVM shows superiority in accuracy, reaching 0.93, compared to the classical SVM which has an accuracy of 0.91. In addition, QSVM produces precision, recall, and F1-score values of 0.83, 0.95, and 0.88, respectively, higher than the precision of 0.82, recall of 0.93, and F1-score of 0.87 of the classical SVM. These findings indicate that QSVM is more effective in handling high-dimensional data and complex classification, thus demonstrating the great potential of QML in medical applications, especially in cancer classification and biomarker discovery.Keywords: Quantum Machine Learning, Quantum Support Vector Machine, Klasifikasi, Kanker Prostat
KOMPARASI SVM KLASIK DAN KUANTUM DALAM KLASIFIKASI BINER BIJI GANDUM (SEEDS) Akrom, Muhamad
NERO (Networking Engineering Research Operation) Vol 9, No 1 (2024): Nero - 2024
Publisher : Jurusan Teknik Informatika Fakultas Teknik Universitas Trunojoyo Madura

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.21107/nero.v9i1.28082

Abstract

Binary classification is one of the important tasks in machine learning, with wide applications in various fields, including agriculture and food processing. This study compares the performance of the classical Support Vector Machine (SVM) and Quantum Support Vector Machine (QSVM) in wheat grain classification, focusing on accuracy, precision, recall, F1-score, and Area Under the Curve (AUC). The wheat grain dataset consists of physical features relevant to distinguish between two types of grains. The analysis results show that QSVM significantly outperforms classical SVM in all measured metrics, with higher accuracy and a better balance between precision and recall. The superiority of QSVM can be attributed to its ability to handle complex feature interactions and accelerate the training process through quantum algorithms. These findings demonstrate the potential of QSVM as a more effective model for binary classification applications. However, factors such as implementation complexity and availability of quantum computing resources need to be considered. This study provides valuable insights for the development of more efficient classification methods in the context of agriculture and other related fields.Keywords: Quantum Machine Learning, Quantum Support Vector Machine, Classification, Seeds
A Machine Learning Model for Evaluation of the Corrosion Inhibition Capacity of Quinoxaline Compounds Setiyanto, Noor Ageng; Azies, Harun Al; Sudibyo, Usman; Pertiwi, Ayu; Budi, Setyo; Akrom, Muhamad
Journal of Multiscale Materials Informatics Vol. 1 No. 1 (2024): April
Publisher : Universitas Dian Nuswantoro

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.62411/jimat.v1i1.10429

Abstract

Investigating potential corrosion inhibitors via empirical research is a labor- and resource-intensive process. In this work, we evaluated various linear and non-linear algorithms as predictive models for corrosion inhibition efficiency (CIE) values using a machine learning (ML) paradigm based on the quantitative structure-property relationship (QSPR) model. In the quinoxaline compound dataset, our analysis showed that the XGBoost model performed the best predictor of other ensemble-based models. The coefficient of determination (R2), mean absolute percentage error (MAPE), and root mean squared error (RMSE) metrics were used to objectively assess this superiority. To sum up, our study offers a fresh viewpoint on the effectiveness of machine learning algorithms in determining the ability of organic compounds like quinoxaline to suppress corrosion on iron surfaces.
Investigation of Corrosion Inhibition Efficiency of Pyridine-Quinoline Compounds through Machine Learning Herowati, Wise; Akrom, Muhamad; Hidayat, Novianto Nur; Sutojo, Totok
Journal of Multiscale Materials Informatics Vol. 1 No. 1 (2024): April
Publisher : Universitas Dian Nuswantoro

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.62411/jimat.v1i1.10448

Abstract

Corrosion in materials is a significant concern for the industrial and academic fields because corrosion causes enormous losses in various fields such as the economy, environment, society, industry, security, safety, and others. Currently, material damage control using organic compounds has become a popular field of study. Pyridine and quinoline stand out as corrosion inhibitors among a myriad of organic compounds because they are non-toxic, inexpensive, and effective in a variety of corrosive environments. Experimental investigations in developing various candidate potential inhibitor compounds are time and resource-intensive. In this work, we use a quantitative structure-property relationship (QSPR)-based machine learning (ML) approach to investigate support vector machine (SVR), random forest (RF), and k-nearest neighbors (KNN) algorithms as predictive models of inhibition performance. (Inhibition efficiency) corrosion of pyridine-quinoline derivative compounds as corrosion inhibitors on iron. We found that the RF model showed the best predictive ability based on the coefficient of determination (R2) and root mean squared error (RMSE) metrics. Overall, our study provides new insights regarding the ML model in predicting corrosion inhibition on iron surfaces.
Development of a Machine Learning Model to Predict the Corrosion Inhibition Ability of Benzimidazole Compounds Safitri, Aprilyani Nur; Trisnapradika, Gustina Alfa; Kurniawan, Achmad Wahid; Prabowo, Wahyu AJi Eko; Akrom, Muhamad
Journal of Multiscale Materials Informatics Vol. 1 No. 1 (2024): April
Publisher : Universitas Dian Nuswantoro

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.62411/jimat.v1i1.10464

Abstract

The purpose of this study is to use quantitative structure-property relationship (QSPR)-based machine learning (ML) to examine the corrosion inhibition capabilities of benzimidazole compounds. The primary difficulty in ML development is creating a model with a high degree of precision so that the predictions are correct and pertinent to the material's actual attributes. We assess the comparison between the extra trees regressor (EXT) as an ensemble model and the decision tree regressor (DT) as a basic model. It was discovered that the EXT model had better predictive performance in predicting the corrosion inhibition performance of benzimidazole compounds based on the coefficient of determination (R2) and root mean square error (RMSE) metrics compared DT model. This method provides a fresh viewpoint on the capacity of ML models to forecast potent corrosion inhibitors.
Green Corrosion Inhibitors for Iron Alloys: A Comprehensive Review of Integrating Data-Driven Forecasting, Density Functional Theory Simulations, and Experimental Investigation Akrom, Muhamad
Journal of Multiscale Materials Informatics Vol. 1 No. 1 (2024): April
Publisher : Universitas Dian Nuswantoro

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.62411/jimat.v1i1.10495

Abstract

This comprehensive review delves into the realm of green corrosion inhibitors for iron alloys, focusing on a thorough exploration guided by data-driven investigation, density functional theory (DFT) simulations, and experimental validation. Harnessing the potential of plant extracts, this study scrutinizes their effectiveness in mitigating corrosion in iron alloys through a multi-faceted approach. By integrating computational modeling with empirical experimentation, a deeper understanding of the inhibitive mechanisms is achieved, offering insights into their practical application. The review synthesizes findings from diverse studies, elucidating the pivotal role of DFT in predicting inhibitor behavior and optimizing their performance. Furthermore, experimental validation provides crucial validation of theoretical predictions, highlighting the synergistic relationship between simulation and real-world application. Through this journey of exploration, the review underscores the promise of green corrosion inhibitors derived from natural sources, paving the way for sustainable corrosion control practices in the realm of iron alloys.
Ensemble Learning Model in Predicting Corrosion Inhibition Capability of Pyridazine Compounds Rachman, Dian Arif; Akrom, Muhamad
Journal of Multiscale Materials Informatics Vol. 1 No. 1 (2024): April
Publisher : Universitas Dian Nuswantoro

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.62411/jimat.v1i1.10502

Abstract

Empirical studies of possible compound corrosion inhibitors require a lot of money, time, and resources. Therefore, we used a machine learning (ML) paradigm based on quantitative structure-property relationship (QSPR) models to evaluate ensemble algorithms as predictors of corrosion inhibition efficiency (CIE) values. Our investigation reveals that the gradient boosting (GB) regressor model outperforms other ensemble-based models. This advantage is evaluated objectively using the metrics root mean square error (RMSE), mean absolute error (MAE), and coefficient of determination (R2). In summary, our research provides a new perspective on how well machine learning algorithms in particular ensembles work to identify organic molecules such as pyridazine that have the potential to prevent corrosion on the surfaces of metals such as iron and its alloys.
Comparison of Ridge and Kernel Ridge Models in Predicting Thermal Stability of Zn-MOF Catalysts Trisnapradika, Gustina Alfa; Akrom, Muhamad
Journal of Multiscale Materials Informatics Vol. 1 No. 1 (2024): April
Publisher : Universitas Dian Nuswantoro

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.62411/jimat.v1i1.10542

Abstract

This study investigates machine learning-based quantitative structure-property relationship (QSPR) models for predicting the thermal stability of zinc metal-organic frameworks (Zn-MOF). Utilizing a dataset comprising 151 Zn-MOF compounds with relevant molecular descriptors, ridge (R) and kernel ridge (KR) regression models were developed and evaluated. The results demonstrate that the R model outperforms the KR model in terms of prediction accuracy, with the R model exhibiting exceptional performance (R² = 0.999, RMSE = 0.0022). While achieving high accuracy, opportunities for further improvement exist through hyperparameter optimization and exploration of polynomial functions. This research underscores the potential of ML-based QSPR models in predicting the thermal stability of Zn-MOF compounds and highlights avenues for future investigation to enhance model accuracy and applicability in materials science.