Machine Learning for Chemical Engineers

CHE F315

Ajaya Kumar Pani

BITS Pilani Department of Chemical Engineering
B.I.T.S-Pilani, Pilani Campus
Pilani Campus
 Lecture-1
10-01-2024
BITS Pilani
Pilani Campus
 Introduction
BITS Pilani
Pilani Campus
CHE F315 Machine Learning for Chemical Engineers

Outline

What is Machine Learning

Applications
Why in Chemical Engineering
Hand-out

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What is Machine Learning

Certain tasks are difficult to program by hand
How are you?

All learning problems can be formulated as mappings (complex)

between inputs and outputs
Mathematically, we search for a good function F: I → O
This function can be derived from available data
Data
Both I and O
Only I
No O but we can get measure of O quality produced by model

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What is Machine Learning

Use of past experience in decision making

Use of historical data to discover patterns and improve
decision making
When there is excess data, learning must be automatic
ML technology  automatic learning from voluminous data

Output Prediction
Classification
Data ML Algorithm Pattern recognition
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What is Machine Learning

Data
In the form of table (matrix)
Rows –
instances/samples/measurements/observations/records/
patterns/objects/events
Columns –
attributes/variables/features

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Types of Machine Learning

Algorithms
Machine
learning
algorithms

Supervised Unsupervised Semisupervised Reinforced

Feature
Classification
extraction

Regression Clustering

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AI Vs ML

Machine learning is a subset of the broader category of AI

AI refers to the general ability of computers to emulate
human thought and intelligence
ML refers to the technologies and algorithms that enable
systems to identify patterns and make decisions by
learning from data

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Applications
Spam filter
Biometric/Handwriting/Speech/Text recognition
Image processing
Stock market forecasting/demand forecasting
Medical diagnostics
Drug discovery and optimization
Bioinformatics
Robotics and automation
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Why in Chemical Engineering

• Chemical engineering is usually a data-rich field that

offers opportunities to exploit data science and machine
learning techniques for improved automation,
profitability, product quality maintenance, reduced
emissions and downtimes for several industrial
processes.
• There is a need to evaluate the potential of this new
wave of machine learning to influence the process
systems field
• Fourth industrial revolution call for a combination of
expertise in chemical engineering and information
technology(AI/ML/Data science)

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Why in Chemical Engineering

• Third industrial revolution (analog  digital)

• Advanced instrumentation, data storage
• No utilization of available huge process data except some routine technical
checking
• Modern process industries are data rich and information poor

• Fourth industrial revolution (Industry 4.0)

Stringent emission norms, minimum tolerance on product quality, advanced process
control
• Intelligent manufacturing
• Cyber physical system
• Internet of things
• Smart factories

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Why in Chemical Engineering

• Modern processes are quite complex (difficult to develop

first principle models)
• Solution??  why not utilize the huge amount of data
available in the historical database
• Data mining and analytics is a tool for transformation
from machine automation  information automation
• Analyze patterns of process data and relationships
among variables to extract useful information  develop
models from data [Statistical/AI (soft computing)]

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Why in Chemical Engineering

Data driven
process
modeling

Process
Soft sensing of Parameter
monitoring/fault
key variables optimization
detection

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Applications

Prediction of molecular properties from structures

Prediction and optimization of reaction outcome and
reactor performance based on the reaction conditions
(e.g., reagents, catalysts, solvents, reactants,
products,flow rate, temperature, and pressure)
Understanding flow patterns
Understanding catalytic mechanisms
Prediction of process response to control actions

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Example

Ferreira, J., Pedemonte, M., & Torres, A. I. (2022). Development of a machine learning-
based soft sensor for an oil refinery’s distillation column. Computers & Chemical
Engineering, 161, 107756.
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Example

Zhu, Q. X., Wang, X. W., Li, K., Xu, Y., & He, Y. L. (2022). Enhanced multicorrelation block
process monitoring and abnormity root cause analysis for distributed industrial process:
A visual data-driven approach. Journal of Process Control, 118, 1-15.

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Popular journals in this field

IEEE Transactions on industrial informatics
IEEE Transactions on Industry Applications
IEEE Transactions on Automation Science and Engineering
Applied Soft Computing
ISA Transactions
Computers and Industrial Engineering
Computers in Industry
Computers & Chemical Engineering
Engineering Applications of Artificial Intelligence
Journal of Industrial Information Integration
Digital Chemical Engineering
Journal of Advanced Manufacturing and Processing

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Handout

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