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-5
24-01-2024
BITS Pilani
Pilani Campus
 Data Preprocessing
BITS Pilani
Pilani Campus
CHE F315 Machine Learning for Chemical Engineers

Recap

Multivariate data
Euclidean and Mahalanobis distance
Multivariate outlier detection
Data transformation
Dimensionality reduction
Feature selection
Feature extraction (transformation)

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 ET ZC362 Environmental Pollution Control

Feature selection

Supervised learning Unsupervised learning

Predictor and response
variable
Each predictor variable is
expected to contribute
to the value of
response variable
When this contribution is
very little, the variable
is weakly relevant
(irrelevant)
A matrix of unlabeled data
Similarity of data samples
are evaluated based on
values of the variables
If a variable does not
contribute in deciding
the similarity or
dissimilarity of samples,
then that variable is
weakly relevant

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CHE F315 Machine Learning for Chemical Engineers

Feature selection
Measure of relevant feature
– Mutual information
– Correlation based similarity
– Distance-based similarity
A typical feature selection process consists of four steps:
– Generation of possible subsets
– Subset evaluation
– Stop searching based on some stopping criterion
– Validation of the result

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BITS Pilani, Pilani Campus
 Probability
BITS Pilani
Pilani Campus
CHE F315 Machine Learning for Chemical Engineers

Why Probability in ML
Designing machines that learn from observed data
Uncertainty in learning from data
Observed data can be consistent with many models and
therefore which model is appropriate, given the data, is
uncertain
Predictions about future data and the future consequences
of actions are uncertain
Many aspects of learning and intelligence crucially depend
on the careful probabilistic representation of uncertainty.
Probabilistic framework describes how to represent and
manipulate uncertainty about models and predictions
Bayesian interpretation  use of probability to quantify
uncertainty
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CHE F315 Machine Learning for Chemical Engineers

Review of basics

p(A) – probability that event A is true

p(A) – 1  A will definitely happen
p(A) – 0  A will definitely not happen
p(Ā) = 1-p(A)
Joint probability p(A,B)
Conditional probability p(AΙB)

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CHE F315 Machine Learning for Chemical Engineers

Example

An industry produces few defective products. It is observed

that in a lot of 1000 products, 25 are defective. If two
random samples are selected for testing without
replacement, calculate the probability that both products
are defective

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CHE F315 Machine Learning for Chemical Engineers

Probability distribution

A mathematical model that relates the value of the variable

with the probability of occurrence of that value in a
population
Continuous distribution  Variable being measured is
expressed on a continuous scale
Discrete distribution  when the measured parameter can
only take certain values (such as integers)

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CHE F315 Machine Learning for Chemical Engineers

Probability distribution

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CHE F315 Machine Learning for Chemical Engineers

Example

The metal layer thickness on silicon wafers in a CVD

process is normally distributed with mean 0.2508 and std
dev 0.0005. The specification is 0.2500 0.0015. What
fractions of the wafers produced conform to the
specification?

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CHE F315 Machine Learning for Chemical Engineers

Probability distribution

Central limit theorem

If x1, x2, …, xn are independent random variables with
mean  and variance 2, then
𝑦−σ𝑛
𝑖=1 𝜇𝑖
The distribution of approaches the N(0,1)
σ𝑛 𝜎
𝑖=1 𝑖
2

distribution as n approaches infinity

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CHE F315 Machine Learning for Chemical Engineers

References

Montgomery, D. C. (2019). Introduction to statistical quality

control. John wiley & sons.
Ghahramani, Z. (2015). Probabilistic machine learning and
artificial intelligence. Nature, 521(7553), 452-459.

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CHE F315 Machine Learning for Chemical Engineers

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