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Machine Learning Tools for Chemical Engineering

Methodologies and Applications

  • 1st Edition - May 15, 2025
  • Latest edition
  • Authors: Francisco Javier López-Flores, Rogelio Ochoa-Barragán, Alma Yunuen Raya-Tapia, César Ramírez-Márquez, José Maria Ponce-Ortega
  • Language: English

Machine Learning Tools for Chemical Engineering: Methodologies and Applications examines how machine learning (ML) techniques are applied in the field, offering precise, fast,… Read more

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Description

Machine Learning Tools for Chemical Engineering: Methodologies and Applications examines how machine learning (ML) techniques are applied in the field, offering precise, fast, and flexible solutions to address specific challenges.
ML techniques and methodologies offer significant advantages (such as accuracy, speed of execution, and flexibility) over traditional modeling and optimization techniques. This book integrates ML techniques to solve problems inherent to chemical engineering, providing practical tools and a theoretical framework combining knowledge modeling, representation, and management, tailored to the chemical engineering field. It provides a precedent for applied Al, but one that goes beyond purely data-centric ML. It is firmly grounded in the philosophies of knowledge modeling, knowledge representation, search and inference, and knowledge extraction and management.
Aimed at graduate students, researchers, educators, and industry professionals, this book is an essential resource for those seeking to implement ML in chemical processes, aiming to foster optimization and innovation in the sector.

Key features

  • Outlines the current and potential future contribution of machine learning, the use of data science, and, ultimately, how to correctly use machine learning tools specifically in chemical engineering
    • Devoted to the correct application and interpretation of the results in various phases of the development of decision support systems: data collection, model development, training, and testing, as well as application in chemical engineering
    • Examines chemical engineering-specific challenges and problems, including noise, manufacturing equipment, and domain-specific solutions, such as physical knowledge using relevant case study examples

Readership

Graduate and upper undergraduate students, researchers, teachers, and different decision-makers focused on developing Artificial Intelligence (AI) for Chemical Engineering

Table of contents

Section I: Introduction to Machine Learning for Chemical Engineering
Chapter 1. Introduction to Machine Learning

1.1 Importance of Machine Learning in Artificial Intelligence

1.2 History of Machine Learning in Chemical Engineering

1.3 Emergence of Machine Learning in Chemical Engineering

1.4 Contribution of Machine Learning to Chemical Engineering

1.5 Challenges and Benefits of Implementing Machine Learning in Chemical Engineering

1.6 References

Chapter 2. Data Science in Chemical Engineering

2.1 When should Machine Learning be used?

2.2 Data Science in Chemical Engineering

2.3 Data Availability and Quality Challenges for Machine Learning

2.4 Decision Support Systems

2.5 References

Chapter 3. Fundamentals of Machine Learning Algorithms

3.1 Introduction

3.3 Types of machine learning

3.4 Supervised Machine Learning

3.5 Unsupervised Machine Learning

3.6 Semi-supervised learning

3.7 Reinforcement learning

3.2 Machine Learning Process

3.2.1 Data Collection

3.2.2 Data cleaning

3.2.3 Feature engineering

3.2.4 Evaluation and interpretation of results

3.6 Scaling

3.6.1 Normalization (min-max)

3.6.2 Standardization (Z-score)

3.7 Evaluation metrics

3.7.1 Mean Absolute Error (MAE)

3.7.2 Mean square error (MSE)

3.7.3 Root mean squared error (RMSE)

3.7.4 R-squared or coefficient of determination (R2)

3.8 Some terminology

3.9 References

Section II: Tools and Software
Chapter 4. Machine Learning with Python

4.1 Why is Python?

4.1.1 Python compared to other languages

4.1.2 Install Python

4.1.3 Install Python with Anaconda

4.2. Jupyter Notebook

4.3. Spyder

4.4. NumPy

4.4.1. NumPy Practical Examples

4.5. Pandas

4.5.1. Pandas Practical Examples

4.6. Matplotlib

4.6.1. Matplotlib Practical Examples

4.7. Scikit-Learn

4.7.1. Scikit-learn Practical Examples: 1

4.7.2. Scikit-learn Practical Examples: 2

4.8. Tensorflow – Keras

4.9 References

Chapter 5. Machine Learning with R

5.1 Install R and RStudio

5.1.1 What is R?

5.1.2 How to install RStudio through the official website

5.1.2 What is Anaconda?

5.1.3 How to install RStudio through Anaconda

5.2 R Packages and Tools

5.2.1 R notebook

5.2.2 Caret

5.2.3 caretEnsemble

5.2.4 neuralnet

5.2.5 ggplot2 and plotly

5.3 Conclusions

5.4 References

Section lll: Supervised Learning, Unsupervised Learning and Optimization
Chapter 6 Linear and polynomial regression

6.1 Introduction

6.2 Methods

6.2.1 Simple linear regression

6.2.1.1 Error metrics

6.2.2 Multiple linear regression

6.2.2.1 Variable Selection

6.2.2.1.1 Selection of the Best subset

6.2.2.1.2 Stepwise selection

6.2.2.1.3 Forward Selection

6.2.2.1.4 Backward Selection

6.2.2.1.5 Bidirectional Selection

6.2.2.2 Criteria or metrics for variable selection

6.2.2.2.1 The Daniel-Mallows Cp statistic

6.2.2.2.2 Information criterion

6.2.2.2.3 Akaike information criterion (AIC)

6.2.2.2.4 Bayesian Information Criterion (BIC)

6.2.2.2.5 The adjusted coefficient of determination

6.2.3 Polynomial Regression

6.2.3.1 Extension of the linear model to a polynomial model

6.2.3.1.1 Polynomial regression of one independent variable

6.2.3.1.2 Polynomial regression of two independent variables

6.2.3.2 Selection of polynomial degrees

6.2.3.2.1 Model Comparison by Cross-Validation

6.2.3.2.2 Comparison of models by hypothesis testing

6.3 Implementation and expression of results

6.3.1 Polynomial Regression Example

6.3.1.1 Implementation in Python

6.3.1.2 Implementation in R

6.3.2 Simple linear regression example

6.3.2.1 Implementation in Python

6.3.2.2 Implementation in R

6.3.3 Multiple Linear Regression Example

6.3.3.1 Implementation in Python

6.3.3.2 Implementation in R

6.4 Conclusion

Chapter 7. Support Vector Machines

7.1 Introduction

7.2 Methods

7.2.1 SVM for Classification Tasks

7.2.2 SVR for Regression tasks

7.3 Implementation and expression of results

7.3.1 Case study: Regression problem

7.3.1.1 Python Implementation with Spyder

7.3.1.2 R Implementation with RStudio

7.3.2 Case study: Classification problem

7.3.2.1 Python Implementation

7.3.2.2 Implementation in R

7.4 Conclusions

7.5 References

7.6 SUPPLEMENTARY ONLINE ELEMENTS

Chapter 8. Decision Trees and Random Forests

8.1 Introduction

8.2 Methods

8.2.1 Classification and Regression Trees

8.2.2 Random Forest

8.3 Implementation and expression of results

8.3.1 Case study: Regression problem

8.3.1.1 Python Implementation

8.3.1.2 R Implementation with RStudio

8.3.2 Case study: Classification problem

8.3.2.1 Python Implementation

8.3.2.2 Implementation in R

8.4 Conclusions

8.5 References

8.6 SUPPLEMENTARY ONLINE ELEMENTS

Chapter 9. Deep Learning

9.1. Introduction

9.1.1. Perceptron Operation

9.1.2. Simple Artificial Neural

9.2 Methods

9.2.1 Multilayer Perceptron

9.2.2 Recurrent neural networks

9.2.2.1 Long Short-Term Memory

9.2.2.2. Gated recurrent unit

9.2.3 Convolutional neural networks

9.2.4. Activation functions

9.2.5. Loss function

9.2.6. Optimizers

9.2.7. Hyperparameters

9.3 Implementation and expression of results

9.3.1. Case Study: Regression Problem

9.3.1.1. Database

9.3.1.2. Implementation in Python

9.3.1.3. Implementation in R

9.3.2. Case study 2: Time series forecasting

9.3.2.1. Database

9.3.2.2. Implementation in Python

9.3.2.3 Implementation in R

9.4 Conclusion

9.5 References

9.6 SUPPLEMENTARY ONLINE ELEMENTS

Chapter 10. Clustering and Dimensionality Reduction

10.1 Abstract

10.2 Introduction

10.2.1 Data preprocessing (Feature scaling)

10.2.2 Measures of similarity and dissimilarity

10.2.2.1 Similarity measures

10.2.2.2 Dissimilarity or distance measures

10.2.2.3 Other distance: Dynamic Time Warping (DTW)

10.3 Methods

10.3.1 Partitional clustering

10.3.1.1 k means

10.3.1.2 k-medoid

10.3.2 Hierarchical algorithm

10.3.2.1 Agglomerative Hierarchical

10.3.2.2 BIRCH

10.3.2.3 Divisive Hierarchical

10.3.3 Density-based algorithms

10.3.3.1 DBSCAN

10.3.3.2 OPTICS

10.3.4 Fuzzy algorithms

10.3.4.1 Fuzzy c-means

10.3.1 Other Clustering Algorithms

10.3.1.1 Gaussian Mixture Models

10.1 Principal Component Analysis (PCA)

10.1 Other dimensionality reduction Algorithms

10.1.1 Linear discriminant analysis (LDA)

10.1.2 t-SNE

10.1.3 ISOMAP

10.2 Implementation and expression of results

10.2.1 Implementation in Python

10.2.2 Implementation in R

10.4 Conclusion

10.5 References

10.6 Supplementary online elements

Chapter 11. Machine Learning Model Optimization

11.1 Introduction to Model Optimization Techniques

11.1.1 Overview of Metaheuristic Optimization Techniques

11.2 Methods

11.2.1 Deterministic optimization

11.2.1.1 Implementation and expression of results

11.2.2 Metaheuristic optimization

11.2.2.1 Evolutionary Algorithms (EA)

11.2.2.2 Swarm Intelligence

11.2.2.1 Implementation and expression of results

11.2.3 Hyperparameters optimization

11.2.3.1 Implementation and expression of results

11.3 Conclusion

11.4 References

11.5 SUPPLEMENTARY ONLINE ELEMENTS

Chapter 12. Machine Learning in Chemical Processes

12.1 Introduction

12.1.1 Background

12.1.2 Problem statement

12.1.3 Literature review

12.2 Methods

12.2.1 Linear modeling

12.2.2 Non-linear modeling

12.2.3 Hybrid modeling in decision models

12.3 Conclusions

12.4 References

12.5 SUPPLEMENTARY ONLINE ELEMENTS

Chapter 13. Machine learning in Supply Chain Management

13.1 Introduction

13.1.1 Background

13.1.2 Problem statement

13.1.3 Literature review

13.2 Method

13.2.1 Model-based System

13.2.2 Data-based system

13.2.4 Case study

13.2.5 Implementation

13.3 Discussion and evaluation of results

13.4 Conclusions

13.5 References

13.6 SUPPLEMENTARY ONLINE ELEMENTS

Chapter 14. Machine Learning in Energy Integration

14.1 Introduction

14.1.1 Literature review

14.1.2 Problem statement

14.2. Methodology

14.2.1 Multilayer perceptron (MLP)

14.2.2 Thermal engine simulations

14.2.3 Stages of MLP model building

14.2.4 Evaluation indexes

14.2.5 Overall model

14.3 Results and discussion

14.3.1 Case study

14.3.2 Pinch analysis

14.3.3 MLP model results

14.3.4 Optimization results

14.4 Conclusions

14.5 Nomenclature

14.6 Implementation in Python

14.7 References

14.8 SUPPLEMENTARY ONLINE ELEMENTS

Chapter 15. Machine Learning in Time Series Forecasting

15.1. Introduction

15.1.1. Literature review

15.1.2. Forecasting and deep learning techniques

15.1.3. Problem statement

15.1.4. Case study

15.2. Methodology

15.2.1. Deep learning

15.2.2. Methodology for calculating indicators and the WEF nexus index.

15.3. Results and discussion

15.3.1. Deep learning

15.3.2. Indicators

15.3.3. WEF nexus index

15.4. Conclusions

15.5. Nomenclature

15.6. Implementation in python

15.7. References

15.8. SUPPLEMENTARY ONLINE ELEMENTS

Chapter 16. Machine Learning in Optimal Water Management in the Exploitation of Unconventional Fossil Fuels

16.1 Introduction

16.2 Problem statement

16.3. Methodology

16.3.1. Artificial Neural Network (ANN)

16.3.2. Normalization

16.3.3. Evaluation Metric

16.3.4. Hyperparameter Optimization

16.3.5. Mathematical Model

16.4. Case study

16.5. Results and discussion

16.5.1. Data Preparation

16.5.2. ANN Model

16.5.3. Optimization Results

16.6. Conclusions

16.7. Nomenclature

16.8. References

Chapter 17. Challenges and Future Scope

17.1 Introduction

17.2 Examples and applications

17.3 References

Appendix
A1. Building an ANN with PyTorch
A2. ANN optimization with reluMIP

Product details

  • Edition: 1
  • Latest edition
  • Published: May 15, 2025
  • Language: English

About the authors

FL

Francisco Javier López-Flores

Francisco Javier López-Flores received his Master’s and Ph.D. degrees from the Chemical Engineering Department at the Universidad Michoacana de San Nicolás de Hidalgo in Mexico in 2020 and 2024, respectively. His research interests include process optimization, energy integration, planning strategies, and machine learning. He has published more than ten scientific papers and presented his research at ten international and regional conferences.

Affiliations and expertise
Universidad Michoacana de San Nicolás de Hidalgo, Mexico

RO

Rogelio Ochoa-Barragán

Rogelio Ochoa-Barragán earned his Ph.D. and Master’s degrees in Chemical Engineering from the Universidad Michoacana de San Nicolás de Hidalgo in Mexico in 2020 and 2024, respectively. His current research focuses on process optimization, energy network management, social justice, and machine learning. His work has been presented at eleven international and regional conferences. He has published more than ten scientific articles and contributed to two books.

Affiliations and expertise
Universidad Michoacana de San Nicolás de Hidalgo, Mexico

AR

Alma Yunuen Raya-Tapia

Alma Yunuen Raya-Tapia is currently pursuing a Ph.D. in Chemical Engineering at the Universidad Michoacana de San Nicolás de Hidalgo. She earned her Master of Science in Chemical Engineering in 2021 with honors, following a degree in Chemical Engineering from the Technological Institute of Lázaro Cárdenas in 2019. Her research focuses on materials synthesis, photocatalysis, dye degradation, wastewater treatment, and the strategic planning of the water-energy-food nexus, combined with machine learning techniques. She has published more than ten scientific articles and presented her work at five international and national conferences.

Affiliations and expertise
Universidad Michoacana de San Nicolás de Hidalgo, Mexico

CR

César Ramírez-Márquez

César Ramírez-Márquez is a Postdoctoral Fellow at the Chemical Engineering Department of the Universidad Michoacana de San Nicolás de Hidalgo, Mexico. He earned his Ph.D. from the University of Guanajuato, Mexico, in 2020. His current research focuses on the production of materials for the solar energy industry and base chemicals in the chemical industry. He has published more than 55 journal papers, six book chapters, presented his work at over fifteen international and regional conferences, and holds four patents.

Affiliations and expertise
Postdoctoral Fellow, Universidad Michoacana de San Nicolás de Hidalgo, Mexico

JP

José Maria Ponce-Ortega

José María Ponce-Ortega is a Professor in the Chemical Engineering Department at the Universidad Michoacana de San Nicolás de Hidalgo, Mexico. He earned his Ph.D. and Master’s degrees in Chemical Engineering from the Institute of Technology of Celaya, Mexico, in 2009 and 2003, respectively. He completed postdoctoral research at Texas A&M University, USA, and served as a visiting scholar at Carnegie Mellon University, USA. Dr. Ponce-Ortega is a full professor and a member of the National Research System of Mexico. His research focuses on the optimization of chemical processes, sustainable design, energy, mass, water, and property integration, and supply chain optimization. He has published more than 310 papers, five books, and 60 book chapters. He has supervised 30 Ph.D. students and 50 Master’s students and secured funding for 15 research projects totaling approximately $1,000,000. Dr. Ponce-Ortega serves on the editorial boards of Clean Technologies and Environmental Policy and Process Integration and Optimization for Sustainability, and is a subject editor for Sustainable Production and Consumption, as well as associate editor in Frontiers in Chemical Engineering
Affiliations and expertise
Professor, Chemical Engineering Department, Universidad Michoacana de San Nicolás de Hidalgo, Mexico

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