Parallel & Scalable Data Analysis
Introduction to Machine Learning Algorithms
Dr. – Ing. Morris Riedel
Adjunct Associated Professor
School of Engineering and Natural Sciences, University of Iceland
Research Group Leader, Juelich Supercomputing Centre, Germany
LECTURE 1
Machine Learning Fundamentals
November 23th, 2017
Ghent, Belgium
Outline
Lecture 1 – Machine Learning Fundamentals 2 / 60
Outline of the Course
1. Machine Learning Fundamentals
2. Unsupervised Clustering and Applications
3. Supervised Classification and Applications
4. Classification Challenges and Solutions
5. Regularization and Support Vector Machines
6. Validation and Parallelization Benefits
Lecture 1 – Machine Learning Fundamentals 3 / 60
Outline
Machine Learning Basics
Motivation
Methods Overview
Simple Application Example
Perceptron Learning Model
Decision Boundary & Linear Seperability
Learning from Data
Systematic Process to Support Learning
Predictive and Descriptive Tasks
Different Learning Approaches
Terminologies
Model Evaluation with Testing
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Machine Learning Basics
Lecture 1 – Machine Learning Fundamentals 5 / 60
Motivation
Rapid advances in data collection and
storage technologies in the last decade
Extracting useful information is a challenge
considering ever increasing massive datasets
Traditional data analysis techniques cannot be
used in growing cases (e.g. memory limits)
Machine learning / Data Mining is a technology that blends traditional data analysis
methods with sophisticated algorithms for processing large volumes of data
Machine Learning / Data Mining is the process of automatically discovering useful
information in large data repositories ideally following a systematic process
modified from [1] Introduction to Data Mining
Machine Learning & Statistical Data Mining
Traditional statistical approaches are still very useful to consider
E.g. in order to reduce large quantities of data to most expressive datasets
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Machine Learning Prerequisites
1. Some pattern exists
2. No exact mathematical formula
3. Data exists
Idea ‘Learning from Data‘
Data Applied
shared with a wide variety Mining Statistics
of other disciplines Data
Science
E.g. signal processing,
data mining, etc.
Challenge: Data is often complex
Machine
Learning
Machine learning is a very broad subject and goes from
very abstract theory to extreme practice (‘rules of thumb’)
Lecture 1 – Machine Learning Fundamentals 7 / 60
Examples of Real Data Collections
Data collection of the earth and environmental science domain
Different from the known ‘UCI machine learning repository examples‘
(real science datasets examples) (examples for learning & comparisons)
[2] PANGAEA data collection [3] UCI Machine Learning Repository
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Methods Overview
Machine learning methods can be roughly categorized in classification, clustering, or regression
augmented with various techniques for data exploration, selection, or reduction
Classification Clustering Regression
Groups of data exist No groups of data exist Identify a line with
New data classified Create groups from a certain slope
to existing groups data close to each other describing the data
The concrete focus of this course is classification using one specific technique out of many others
Lecture 1 – Machine Learning Fundamentals 9 / 60
Simple Application Example: Classification of a Flower
(1) Problem Understanding Phase (what type of flower is this?)
(flowers of type ‘IRIS Setosa‘)
Groups of data exist
New data classified
to existing groups
[4] Image sources: Species Iris Group of (flowers of type ‘IRIS Virginica‘)
North America Database, [Link]
Lecture 1 – Machine Learning Fundamentals 10 / 60
The Learning Problem in the Example
(flowers of type ‘IRIS Setosa‘) (flowers of type ‘IRIS Virginica‘)
[4] Image sources: Species Iris Group of North America Database, [Link]
Learning problem: A prediction task
Determine whether a new Iris flower
sample is a “Setosa” or “Virginica”
Binary (two class) classification problem
What attributes about the data help?
(what type of flower is this?)
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Feasibility of Machine Learning in this Example
1. Some pattern exists:
Believe in a ‘pattern with ‘petal length‘ &
‘petal width‘ somehow influence the type
2. No exact mathematical formula
To the best of our knowledge there is no
precise formula for this problem
3. Data exists
Data collection from UCI Dataset „Iris“
150 labelled samples (aka ‘data points‘) [5] Image source: Wikipedia, Sepal
Balanced: 50 samples / class sepal length in cm
(four data attributes for each sepal width in cm
(2) Data Understanding Phase
sample in the dataset) petal length in cm
petal width in cm
class: Iris Setosa, or
[6] UCI Machine Learning (one class label for each
Repository Iris Dataset sample in the dataset)
Iris Versicolour, or
Lecture 1 – Machine Learning Fundamentals
Iris Virginica 12 / 60
Exercises
Lecture 1 – Machine Learning Fundamentals 13 / 60
Understanding the Data – Check Metadata
First: Check metadata if available (metadata is not always available in practice)
Example: Downloaded [Link] includes metadata about data
(Subject, title, or context)
(author, source, or creator)
… (number of samples, instances)
(attribute information)
(detailed attribute
information)
(detailed attribute
information)
[6] UCI Machine Learning Repository Iris Dataset
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Understanding the Data – Check Table View
Second: Check table view of the dataset with some samples
E.g. Using a GUI like ‘Rattle‘ (library of R), or Excel in Windows, etc.
E.g. Check the first row if there is header information or if is a sample
(careful first sample taken as header,
resulting in only 149 data samples)
sepal length in cm
(four data attributes for each sepal width in cm
sample in the dataset) petal length in cm
petal width in cm
class: Iris Setosa, or
(one class label for each
sample in the dataset)
Iris Versicolour, or
Iris Virginica
[7] Rattle Library for R
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Preparing the Data – Corrected Header
(3) Data Preparation Phase
(correct header information, resulting in 150 data samples)
(correcting the header is not always necessary,
or can be automated, e.g. in Rattle)
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Preparing the Data – Remove Third Class Samples
Data preparation means to prepare our data for our problem
In practice the whole dataset is rarely needed to solve one problem
E.g. apply several sampling strategies (but be aware of class balance)
Recall: Our learning problem
Determine whether a new Iris flower sample is a “Setosa” or “Virginica”
Binary (two class) classification problem : ‘Setosa‘ or ‘Virginica‘
(three class problem with (wo class problem with
N = 150 samples including N = 100 samples excluding
Iris Versicolour) Iris Versicolour)
(remove Versicolour class (export or save dataset
samples from dataset) to [Link])
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Preparing the Data – Feature Selection Process
Data preparation means to prepare our data for our problem
In practice the whole dataset is rarely needed to solve one problem
E.g. perform feature selection (aka remove not needed attributes)
Recall: Our believed pattern in the data
A ‘pattern with ‘petal length‘ & ‘petal width‘ somehow influence the type
sepal length in cm petal length in cm
sepal width in cm petal width in cm
petal length in cm class: Iris Setosa, or
petal width in cm Iris Versicolour, or
class: Iris Setosa, or Iris Virginica
Iris Versicolour, or (export or save dataset
Iris Virginica to [Link])
(N = 100 samples with 4 attributes and 1 class label) (N = 100 samples with 2 attributes and 1 class label)
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Exercises
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Check Preparation Phase: Plotting the Data
Dataset
3
petal width (in cm)
2.5 (attributes with d=2)
2 (x1 is petal length,
x2 is petal width)
1.5
Dataset
(Recall: we believed in a ‘pattern‘ with ‘petal length‘
1
& ‘petal width‘ somehow influence the flower type)
(N = 100 samples)
0.5
(what about the class labels?)
0
0 1 2 3 4 5 6 7 8
petal length (in cm)
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Check Preparation Phase: Class Labels
petal width (in cm)
2.5
1.5 Iris-setosa
Iris-virginica
1
(N = 100 samples)
0.5
(still no machine learning so far)
0 petal length (in cm)
0 1 2 3 4 5 6 7 8
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Linearly Seperable Data & Linear Decision Boundary
3
(4) Modelling Phase The data is
linearly seperable
petal width (in cm) (rarely in practice)
2.5 A line becomes a
decision boundary
to determine if a
2 new data point is
class red/green
1.5
? Iris-setosa
Iris-virginica
1
(N = 100 samples)
0.5
(decision boundary)
0 petal length (in cm)
0 1 2 3 4 5 6 7 8
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Separating Line & Mathematical Notation
Data exploration results
A line can be crafted between the classes since linearly seperable data
All the data points representing Iris-setosa will be below the line
All the data points representing Iris-virginica will be above the line
More formal mathematical notation
Input: (attributes of flowers)
Output: class +1 (Iris-virginica) or class -1 (Iris-setosa)
(decision boundary)
Iris-virginica if
(wi and threshold are
still unknown to us)
Iris-setosa if
(compact notation)
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Separating Line & ‘Decision Space‘ Example
(decision boundary)
(equation of a line)
(all points Xi on this line
have to satisfy this equation)
modified from [13] An Introduction to Statistical Learning
Lecture 1 – Machine Learning Fundamentals 24 / 60
A Simple Linear Learning Model – The Perceptron
Human analogy in learning [8] F. Rosenblatt, 1957
Human brain consists of nerve cells called neurons
Human brain learns by changing the strength of neuron connections (wi)
upon repeated stimulation by the same impulse (aka a ‘training phase‘)
Training a perceptron model means adapting the weights wi
Done until they fit input-output relationships of the given ‘training data‘
(training data)
(modelled as
bias term)
(activation
function,
d
+1 or -1) (representing the threshold)
(the signal) (dimension of features)
Lecture 1 – Machine Learning Fundamentals 25 / 60
Perceptron – Example of a Boolean Function
(training data)
(training phase)
(trained perceptron model)
Output node interpretation
More than just the weighted sum of the inputs – threshold (aka bias)
Activation function sign (weighted sum): takes sign of the resulting sum
(e.g. consider sample #3,
sum is positive (0.2) +1)
(e.g. consider sample #6,
sum is negative (-0.1) -1)
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Summary Perceptron & Hypothesis Set h(x)
When: Solving a linear classification problem [8] F. Rosenblatt, 1957
Goal: learn a simple value (+1/-1) above/below a certain threshold
Class label renamed: Iris-setosa = -1 and Iris-virginica = +1
Input: (attributes in one dataset)
Linear formula (take attributes and give them different weights – think of ‘impact of the attribute‘)
All learned formulas are different hypothesis for the given problem
(parameters that define
one hypothesis vs. another)
(each green space and
blue space are regions
of the same class label (red parameters correspond
determined by sign to the redline in graphics)
function)
(but question remains: how do
we actually learn wi and threshold?)
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Perceptron Learning Algorithm – Understanding Vector W
When: If we believe there is a linear pattern to be detected
Assumption: Linearly seperable data (lets the algorithm converge)
Decision boundary: perpendicular vector wi fixes orientation of the line
wi (vector notation, using T = transpose)
(points on the decision
boundary satisfy this equation)
Possible via simplifications since
we also need to learn the threshold:
(equivalent dotproduct notation)
[9] Rosenblatt, 1958 (all notations are equivalent and result is a scalar from which we derive the sign)
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Understanding the Dot Product – Example & Interpretation
‘Dot product‘
Given two vectors
Multiplying corresponding components of the vector
(our example)
Then adding the resulting products
Simple example: (a scalar!)
Interesting: Dot product of two vectors is a scalar
‘Projection capabilities of Dot product‘ (simplified)
Orthogonal projection of vector in the direction of vector
(projection)
Normalize using length of vector
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Perceptron Learning Algorithm – Learning Step
Iterative Method using (labelled) training data
(one point at a time is picked)
1. Pick one misclassified
y = +1 w + yx
training point where:
(a) w x
2. Update the weight vector: (a) adding a vector or
(b) subtracting a vector
(yn is either +1 or -1)
y = -1
w
Terminates when there are
no misclassified points x
(b)
(converges only with linearly seperable data)
w – yx
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[Video] Perceptron Learning Algorithm
[10] PLA Video
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Exercises
Lecture 1 – Machine Learning Fundamentals 32 / 60
Learning from Data
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Systematic Process to Support Learning From Data
Systematic data analysis guided by a ‘standard process‘
Cross-Industry Standard Process for Data Mining (CRISP-DM)
A data mining project is
guided by these six phases:
(1) Problem Understanding;
(2) Data Understanding;
(3) Data Preparation;
(4) Modeling; (learning
(5) Evaluation; takes place)
(6) Deployment
Lessons Learned from Practice
Go back and forth between [11] C. Shearer, CRISP-DM model,
the different six phases Journal Data Warehousing, 5:13
A more detailed description of all six CRISP-DM phases is in the appendix of the slideset
Lecture 1 – Machine Learning Fundamentals 34 / 60
Machine Learning & Data Mining Tasks in Applications
Machine learning tasks can be divided into two major categories: Predictive and Descriptive Tasks
[1] Introduction to Data Mining
Predictive Tasks
Predicts the value of an attribute based on values of other attributes
Target/dependent variable: attribute to be predicted
Explanatory/independent variables: attributed used for making predictions
E.g. predicting the species of a flower based on characteristics of a flower
Descriptive Tasks
Derive patterns that summarize the underlying relationships in the data
Patterns here can refer to correlations, trends, trajectories, anomalies
Often exploratory in nature and frequently require postprocessing
E.g. credit card fraud detection with unusual transactions for owners
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Predicting Task: Obtain Class of a new Flower ‘Data Point‘
3
(4) Modelling Phase
petal width (in cm)
2.5
1.5
? Iris-setosa
Iris-virginica
1
(N = 100 samples)
0.5
(decision boundary)
0 petal length (in cm)
0 1 2 3 4 5 6 7 8
[4] Image sources: Species Iris Group of North America Database, [Link]
Lecture 1 – Machine Learning Fundamentals 36 / 60
What means Learning?
The basic meaning of learning is ‘to use a set of observations to uncover an underlying process‘
The three different learning approaches are supervised, unsupervised, and reinforcement learning
Supervised Learning
Majority of methods follow this approach in this course
Example: credit card approval based on previous customer applications
Unsupervised Learning
Often applied before other learning higher level data representation
Example: Coin recognition in vending machine based on weight and size
Reinforcement Learning
Typical ‘human way‘ of learning
Example: Toddler tries to touch a hot cup of tea (again and again)
Lecture 1 – Machine Learning Fundamentals 37 / 60
Learning Approaches – Supervised Learning
Each observation of the predictor measurement(s)
has an associated response measurement:
Input
Output
Data
Goal: Fit a model that relates the response to the predictors
Prediction: Aims of accurately predicting the response for future
observations
Inference: Aims to better understanding the relationship between the
response and the predictors
Supervised learning approaches fits a model that related the response to the predictors
Supervised learning approaches are used in classification algorithms such as SVMs
Supervised learning works with data = [input, correct output]
[13] An Introduction to Statistical Learning
Lecture 1 – Machine Learning Fundamentals 38 / 60
Learning Approaches – Supervised Learning Example
3
The labels guide
our learning
petal width (in cm)
process like a
2.5 ‘supervisor‘ is
helping us
1.5
? Iris-setosa
Iris-virginica
1
(N = 100 samples)
0.5
(decision boundary)
0 petal length (in cm)
0 1 2 3 4 5 6 7 8
Lecture 2 provides details on the supervised learning approach using classification
Lecture 1 – Machine Learning Fundamentals 39 / 60
Learning Approaches – Unsupervised Learning
Each observation of the predictor measurement(s)
has no associated response measurement:
Input
No output
Data
Goal: Seek to understand relationships between the observations
Clustering analysis: check whether the observations fall into distinct groups
Challenges
No response/output that could supervise our data analysis
Clustering groups that overlap might be hardly recognized as distinct group
Unsupervised learning approaches seek to understand relationships between the observations
Unsupervised learning approaches are used in clustering algorithms such as k-means, etc.
Unupervised learning works with data = [input, ---]
[13] An Introduction to Statistical Learning
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Learning Approaches – Unsupervised Learning Example
Practice: The number of clusters
can be ambiguities
[13] An Introduction to Statistical Learning
Lecture 2 offers more details about unsupervised learning using clustering algorithms in practice
Lecture 1 – Machine Learning Fundamentals 41 / 60
Learning Approaches – Reinforcement Learning
Each observation of the predictor measurement(s)
has some associated response measurement:
Input
Some output & grade of the output
Data
Goal: Learn through iterations
Guided by output grade: check learning and compare with grade
Challenge:
Iterations may require lots of CPU time (e.g. backgammon playing rounds)
(Rarely tackled in this course, just for the sake of completion)
Reinforcement learning approaches learn through iterations using the grading output as guide
Reinforcement learning approaches are used in playing game algorithms (e.g backgammon)
Unupervised learning works with data = [input, some output, grade for this output]
[13] An Introduction to Statistical Learning
Lecture 1 – Machine Learning Fundamentals 42 / 60
Summary Terminologies & Different Dataset Elements
Target Function
Ideal function that ‘explains‘ the data we want to learn
Labelled Dataset (samples)
‘in-sample‘ data given to us:
Learning vs. Memorizing
The goal is to create a system that works well ‘out of sample‘
In other words we want to classify ‘future data‘ (ouf of sample) correct
Dataset Part One: Training set (4) Modelling Phase
Used for training a machine learning algorithms
Result after using a training set: a trained system
Dataset Part Two: Test set (5) Evaluation Phase
Used for testing whether the trained system might work well
Result after using a test set: accuracy of the trained model
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Model Evaluation – Training and Testing Phases
Different Phases in Learning
(4) Modelling Phase
Training phase is a hypothesis search
Testing phase checks if we are on right track (5) Evaluation Phase
(once the hypothesis clear) (e.g. student exam training on examples to
get Ein ‚down‘, then test via exam)
Work on ‘training examples‘
Create two disjoint datasets
‘training set’ ‘test set’
One used for training only
Training Examples
(aka training set)
Another used for testing only (historical records, groundtruth data, examples)
(aka test set)
Exact seperation is rule of thumb per use case (e.g. 10 % training, 90% test)
Practice: If you get a dataset take immediately test data away
(‘throw it into the corner and forget about it during modelling‘)
Reasoning: Once we learned from training data it has an ‘optimistic bias‘
Lecture 1 – Machine Learning Fundamentals 44 / 60
Model Evaluation – Testing Phase & Confusion Matrix
Model is fixed (5) Evaluation Phase
Model is just used with the testset
Parameter wi are set and we have a linear decision function
Evaluation of model performance
Counts of test records that are incorrectly predicted
Counts of test records that are correctly predicted
E.g. create confusion matrix for a two class problem
Counting per sample Predicted Class
Class = 1 Class = 0
Actual Class = 1 f11 f10
Class Class = 0 f01 f00
(serves as a basis for further performance metrics usually used)
Lecture 1 – Machine Learning Fundamentals 45 / 60
Model Evaluation – Testing Phase & Performance Metrics
Counting per sample Predicted Class (5) Evaluation Phase
Class = 1 Class = 0
Actual Class = 1 f11 f10 (100% accuracy in learning often
points to problems using machine
Class Class = 0 f01 f00 learning methos in practice)
Accuracy (usually in %)
Error rate
If model evaluation is satisfactory: (6) Deployment Phase
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Exercises
Lecture 1 – Machine Learning Fundamentals 47 / 60
[Video] European Plate Observing System
[14] EPOS Data Community Services, YouTube
Lecture 1 – Machine Learning Fundamentals 48 / 60
Lecture Bibliography
Lecture 1 – Machine Learning Fundamentals 49 / 60
Lecture Bibliography (1)
[1] Introduction to Data Mining, Pang-Ning Tan, Michael Steinbach, Vipin Kumar, Addison Wesley, ISBN
0321321367, English, ~769 pages, 2005
[2] PANGAEA Data Collection, Data Publisher for Earth & Environmental Science,
Online: [Link]
[3] UCI Machine Learning Repository,
Online: [Link]
[4] Species Iris Group of North America Database,
Online: [Link]
[5] UCI Machine Learning Repository Iris Dataset,
Online: [Link]
[6] Wikipedia ‘Sepal‘,
Online: [Link]
[7] Rattle Library for R,
Online: [Link]
[8] F. Rosenblatt, ‘The Perceptron--a perceiving and recognizing automaton’,
Report 85-460-1, Cornell Aeronautical Laboratory, 1957
[9] Rosenblatt,’The Perceptron: A probabilistic model for information storage and orgainzation in the brain’,
Psychological Review 65(6), pp. 386-408, 1958
[10] PLA Algorithm, YouTube Video, Online:
[11] C. Shearer, CRISP-DM model, Journal Data Warehousing, 5:13
[12] Pete Chapman, ‘CRISP-DM User Guide’, 1999,
Online: [Link]
Lecture 1 – Machine Learning Fundamentals 50 / 60
Lecture Bibliography (2)
[13] An Introduction to Statistical Learning with Applications in R, Online:
[Link]
[14] EPOS - European Plate Observing System -- Community Services, YouTube Video,
Online: [Link]
Lecture 1 – Machine Learning Fundamentals 51 / 60
Appendix
Lecture 1 – Machine Learning Fundamentals 52 / 60
Summary: Systematic Process
Systematic data analysis guided by a ‘standard process‘
Cross-Industry Standard Process for Data Mining (CRISP-DM)
A data mining project is
guided by these six phases:
(1) Problem Understanding;
(2) Data Understanding;
(3) Data Preparation;
(4) Modeling;
(5) Evaluation;
(6) Deployment
Lessons Learned from Practice
Go back and forth between [11] C. Shearer, CRISP-DM model,
the different six phases Journal Data Warehousing, 5:13
Lecture 1 – Machine Learning Fundamentals 53 / 60
1 – Problem (Business) Understanding
The Business Understanding phase consists of four distinct tasks: (A) Determine Business
Objectives; (B) Situation Assessment; (C) Determine Data Mining Goal; (D) Produce Project Plan
Task A – Determine Business Objectives [12] CRISP-DM User Guide
Background, Business Objectives, Business Success Criteria
Task B – Situation Assessment
Inventory of Resources, Requirements, Assumptions, and Contraints
Risks and Contingencies, Terminology, Costs & Benefits
Task C – Determine Data Mining Goal
Data Mining Goals and Success Criteria
Task D – Produce Project Plan
Project Plan
Initial Assessment of Tools & Techniques
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2 – Data Understanding
The Data Understanding phase consists of four distinct tasks:
(A) Collect Initial Data; (B) Describe Data; (C) Explore Data; (D) Verify Data Quality
Task A – Collect Initial Data [12] CRISP-DM User Guide
Initial Data Collection Report
Task B – Describe Data
Data Description Report
Task C – Explore Data
Data Exploration Report
Task D – Verify Data Quality
Data Quality Report
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3 – Data Preparation
The Data Preparation phase consists of six distinct tasks: (A) Data Set; (B) Select Data;
(C) Clean Data; (D) Construct Data; (E) Integrate Data; (F) Format Data
Task A – Data Set [12] CRISP-DM User Guide
Data set description
Task B – Select Data
Rationale for inclusion / exclusion
Task C – Clean Data
Data cleaning report
Task D – Construct Data
Derived attributes, generated records
Task E – Integrate Data
Merged data
Task F – Format Data
Reformatted data
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4 – Modeling
The Data Preparation phase consists of four distinct tasks: (A) Select Modeling
Technique; (B) Generate Test Design; (C) Build Model; (D) Assess Model;
Task A – Select Modeling Technique [12] CRISP-DM User Guide
Modeling assumption, modeling technique
Task B – Generate Test Design
Test design
Task C – Build Model
Parameter settings, models, model description
Task D – Assess Model
Model assessment, revised parameter settings
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5 – Evaluation
The Data Preparation phase consists of three distinct tasks: (A) Evaluate Results;
(B) Review Process; (C) Determine Next Steps
Task A – Evaluate Results [12] CRISP-DM User Guide
Assessment of data mining results w.r.t. business success criteria
List approved models
Task B – Review Process
Review of Process
Task C – Determine Next Steps
List of possible actions, decision
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6 – Deployment
The Data Preparation phase consists of three distinct tasks: (A) Plan Deployment;
(B) Plan Monitoring and Maintenance; (C) Produce Final Report; (D) Review Project
Task A – Plan Deployment [12] CRISP-DM User Guide
Establish a deployment plan
Task B – Plan Monitoring and Maintenance
Create a monitoring and maintenance plan
Task C – Product Final Report
Create final report and provide final presentation
Task D – Review Project
Document experience, provide documentation
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