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Clustering Algorithms Based on Cost

Function Optimization

Stephen D. Scott

April 9, 2001

1

Introduction

• A very popular family of clustering algorithms

• General procedure: Deﬁne a cost function J

measuring the goodness of a clustering and

search for a parameter vector θ to

minimize/maximize J

• Search is subject to certain constraints, e.g.

that the result ﬁts the deﬁnition of a clustering

(slide 7.8)

• E.g. θ =

m

T

1

, m

T

2

, . . . , m

T

m

T

= the point rep-

resentatives of the m clusters

• θ can also be a vector of parameters for m

hyperplanar or hyperspherical representatives

• Typically algorithms assume m is known, so

may have to try several values in practice

• Skipping Bayesian-style approaches (Sec. 14.2)

and focusing on hard c-means (Isodata) and

fuzzy c-means algorithms

2

Hard Clustering Algorithms

Deﬁnitions

• Let U be an N ×m matrix whose (i, j)th entry

u

ij

is 1 if f.v. x

i

is in cluster C

j

and 0 otherwise

• To meet deﬁnition of hard clustering,

∀i ∈ {1, . . . , N} need

m

¸

j=1

u

ij

= 1 and u

ij

∈ {0, 1}

• Let θ = [θ

1

, . . . , θ

m

] be an m-vector of repre-

sentatives of the m clusters

• Use cost function

J (θ, U) =

N

¸

i=1

m

¸

j=1

u

ij

d

x

i

, θ

j

**• Globally minimizing J given a set of f.v.’s means
**

ﬁnding both a set of representatives θ and as-

signment to clusters U that minimizes DM be-

tween each f.v. and its representative

3

Hard Clustering Algorithms

Minimizing J

• For a ﬁxed θ, J is minimized and constraints

met iﬀ

u

ij

=

1 if d

x

i

, θ

j

= min

1≤k≤m

{d (x

i

, θ

k

)}

0 otherwise

• For a ﬁxed U, minimize J by minimizing w.r.t.

each θ

j

independently, so for j ∈ {1, . . . , m},

take gradient and set to 0 vector:

N

¸

i=1

u

ij

∂d

x

i

, θ

j

∂θ

j

= 0

• Can alternate between the above steps until a

termination condition is met

4

CSCE 970 Lecture 10:

Clustering Algorithms Based on Cost

Function Optimization

Stephen D. Scott

April 9, 2001

1

Introduction

• A very popular family of clustering algorithms

• General procedure: Deﬁne a cost function J

measuring the goodness of a clustering and

search for a parameter vector θ to

minimize/maximize J

• Search is subject to certain constraints, e.g.

that the result ﬁts the deﬁnition of a clustering

(slide 7.8)

• E.g. θ =

m

T

1

, m

T

2

, . . . , m

T

m

T

= the point rep-

resentatives of the m clusters

• θ can also be a vector of parameters for m

hyperplanar or hyperspherical representatives

• Typically algorithms assume m is known, so

may have to try several values in practice

• Skipping Bayesian-style approaches (Sec. 14.2)

and focusing on hard c-means (Isodata) and

fuzzy c-means algorithms

2

Hard Clustering Algorithms

Deﬁnitions

• Let U be an N ×m matrix whose (i, j)th entry

u

ij

is 1 if f.v. x

i

is in cluster C

j

and 0 otherwise

• To meet deﬁnition of hard clustering,

∀i ∈ {1, . . . , N} need

m

¸

j=1

u

ij

= 1 and u

ij

∈ {0, 1}

• Let θ = [θ

1

, . . . , θ

m

] be an m-vector of repre-

sentatives of the m clusters

• Use cost function

J (θ, U) =

N

¸

i=1

m

¸

j=1

u

ij

d

x

i

, θ

j

**• Globally minimizing J given a set of f.v.’s means
**

ﬁnding both a set of representatives θ and as-

signment to clusters U that minimizes DM be-

tween each f.v. and its representative

3

Hard Clustering Algorithms

Minimizing J

• For a ﬁxed θ, J is minimized and constraints

met iﬀ

u

ij

=

1 if d

x

i

, θ

j

= min

1≤k≤m

{d (x

i

, θ

k

)}

0 otherwise

• For a ﬁxed U, minimize J by minimizing w.r.t.

each θ

j

independently, so for j ∈ {1, . . . , m},

take gradient and set to 0 vector:

N

¸

i=1

u

ij

∂d

x

i

, θ

j

∂θ

j

= 0

• Can alternate between the above steps until a

termination condition is met

4

CSCE 970 Lecture 10:

Clustering Algorithms Based on Cost

Function Optimization

Stephen D. Scott

April 9, 2001

1

Introduction

• A very popular family of clustering algorithms

• General procedure: Deﬁne a cost function J

measuring the goodness of a clustering and

search for a parameter vector θ to

minimize/maximize J

• Search is subject to certain constraints, e.g.

that the result ﬁts the deﬁnition of a clustering

(slide 7.8)

• E.g. θ =

m

T

1

, m

T

2

, . . . , m

T

m

T

= the point rep-

resentatives of the m clusters

• θ can also be a vector of parameters for m

hyperplanar or hyperspherical representatives

• Typically algorithms assume m is known, so

may have to try several values in practice

• Skipping Bayesian-style approaches (Sec. 14.2)

and focusing on hard c-means (Isodata) and

fuzzy c-means algorithms

2

Hard Clustering Algorithms

Deﬁnitions

• Let U be an N ×m matrix whose (i, j)th entry

u

ij

is 1 if f.v. x

i

is in cluster C

j

and 0 otherwise

• To meet deﬁnition of hard clustering,

∀i ∈ {1, . . . , N} need

m

¸

j=1

u

ij

= 1 and u

ij

∈ {0, 1}

• Let θ = [θ

1

, . . . , θ

m

] be an m-vector of repre-

sentatives of the m clusters

• Use cost function

J (θ, U) =

N

¸

i=1

m

¸

j=1

u

ij

d

x

i

, θ

j

**• Globally minimizing J given a set of f.v.’s means
**

ﬁnding both a set of representatives θ and as-

signment to clusters U that minimizes DM be-

tween each f.v. and its representative

3

Hard Clustering Algorithms

Minimizing J

• For a ﬁxed θ, J is minimized and constraints

met iﬀ

u

ij

=

1 if d

x

i

, θ

j

= min

1≤k≤m

{d (x

i

, θ

k

)}

0 otherwise

• For a ﬁxed U, minimize J by minimizing w.r.t.

each θ

j

independently, so for j ∈ {1, . . . , m},

take gradient and set to 0 vector:

N

¸

i=1

u

ij

∂d

x

i

, θ

j

∂θ

j

= 0

• Can alternate between the above steps until a

termination condition is met

4

CSCE 970 Lecture 10:

Clustering Algorithms Based on Cost

Function Optimization

Stephen D. Scott

April 9, 2001

1

Introduction

• A very popular family of clustering algorithms

• General procedure: Deﬁne a cost function J

measuring the goodness of a clustering and

search for a parameter vector θ to

minimize/maximize J

• Search is subject to certain constraints, e.g.

that the result ﬁts the deﬁnition of a clustering

(slide 7.8)

• E.g. θ =

m

T

1

, m

T

2

, . . . , m

T

m

= the point rep-

resentatives of the m clusters

• θ can also be a vector of parameters for m

hyperplanar or hyperspherical representatives

• Typically algorithms assume m is known, so

may have to try several values in practice

• Skipping Bayesian-style approaches (Sec. 14.2)

and focusing on hard c-means (Isodata) and

fuzzy c-means algorithms

2

Hard Clustering Algorithms

Deﬁnitions

• Let U be an N ×m matrix whose (i, j)th entry

u

ij

is 1 if f.v. x

i

is in cluster C

j

and 0 otherwise

• To meet deﬁnition of hard clustering,

∀i ∈ {1, . . . , N} need

m

¸

j=1

u

ij

= 1 and u

ij

∈ {0, 1}

• Let θ = [θ

1

, . . . , θ

m

] be an m-vector of repre-

sentatives of the m clusters

• Use cost function

J (θ, U) =

N

¸

i=1

m

¸

j=1

u

ij

d

x

i

, θ

j

**• Globally minimizing J given a set of f.v.’s means
**

ﬁnding both a set of representatives θ and as-

signment to clusters U that minimizes DM be-

tween each f.v. and its representative

3

Hard Clustering Algorithms

Minimizing J

• For a ﬁxed θ, J is minimized and constraints

met iﬀ

u

ij

=

1 if d

x

i

, θ

j

1≤k≤m

{d (x

i

, θ

k

)}

0 otherwise

• For a ﬁxed U, minimize J by minimizing w.r.t.

each θ

j

independently, so for j ∈ {1, . . . , m},

take gradient and set to 0 vector:

N

¸

i=1

u

ij

∂d

x

i

, θ

j

∂θ

j

= 0

• Can alternate between the above steps until a

termination condition is met

4

Hard Clustering Algorithms

Generalized Hard Algorithmic Scheme (GHAS)

• Initialize t = 0, θ

j

(t) for j = 1, . . . , m

• Repeat until termination condition met

– For i = 1 to N (assign f.v.’s to clusters)

∗ For j = 1 to m

u

ij

(t) =

1 if d

x

i

, θ

j

= min

1≤k≤m

{d (x

i

, θ

k

)}

0 otherwise

– t = t +1

– For j = 1 to m, solve

N

¸

i=1

u

ij

(t −1)

∂d

x

i

, θ

j

∂θ

j

= 0 (1)

for θ

j

and set θ

j

(t) equal to it

• Example termination condition: Stop when

θ(t) − θ(t − 1) < , where · is any vector

norm and is user-speciﬁed

5

Isodata (a.k.a. Hard k-Means

a.k.a. Hard c-Means) Algorithm

• Special case of GHAS: Each θ

j

is point rep. of

C

j

and DM is squared Euclidean distance

• So (1) becomes

N

¸

i=1

u

ij

(t −1)

∂

¸

k=1

x

ik

− θ

jk

2

∂θ

j

= 0

⇓

N

¸

i=1

u

ij

(t −1)

2

θ

j1

− x

i1

.

.

.

2

θ

j

− x

i

¸

¸

¸

¸

= 0

⇓

2θ

j

N

¸

i=1

u

ij

(t −1) = 2

N

¸

i=1

u

ij

(t −1)x

i

⇓

θ

j

=

1

|C

j

(t −1)|

¸

x

i

∈C

j

(t−1)

x

i

= C

j

(t −1)’s mean vector

6

Isodata Algorithm

Pseudocode

• Initialize t = 0, θ

j

(t) for j = 1, . . . , m

• Repeat until θ(t) − θ(t −1) = 0

– For i = 1 to N

∗ Find closest rep. for x

i

, say θ

j

, and set

b(i) = j

– For j = 1 to m

∗ Set θ

j

= mean of {x

i

∈ X : b(i) = j}

• Guaranteed to converge to global minimum of

J if squared Euclidean distance used

• If e.g. Euclidean distance used, cannot guar-

antee this

7

Fuzzy Clustering Algorithms

Deﬁnitions

• Let U be an N ×m matrix whose (i, j)th entry

u

ij

quantiﬁes the fuzzy membership of x

i

in

cluster C

j

• To meet deﬁnition of fuzzy clustering,

∀i ∈ {1, . . . , N} need

m

¸

j=1

u

ij

= 1, ∀j ∈ {1, . . . , m}

need 0 <

N

¸

i=1

u

ij

< N and ∀i, j need u

ij

∈ [0, 1]

• Let θ = [θ

1

, . . . , θ

m

] be an m-vector of repre-

sentatives of the m clusters

• Use cost function

J

q

(θ, U) =

N

¸

i=1

m

¸

j=1

u

q

ij

d

x

i

, θ

j

,

where q is a fuzziﬁer that, when > 1, allows

for fuzzy clusterings to have lower cost than

hard clusterings (Example 14.4, pp. 453–454)

8

Hard Clustering Algorithms

Generalized Hard Algorithmic Scheme (GHAS)

• Initialize t = 0, θ

j

(t) for j = 1, . . . , m

• Repeat until termination condition met

– For i = 1 to N (assign f.v.’s to clusters)

∗ For j = 1 to m

u

ij

(t) =

1 if d

x

i

, θ

j

= min

1≤k≤m

{d (x

i

, θ

k

)}

0 otherwise

– t = t +1

– For j = 1 to m, solve

N

¸

i=1

u

ij

(t −1)

∂d

x

i

, θ

j

∂θ

j

= 0 (1)

for θ

j

and set θ

j

(t) equal to it

• Example termination condition: Stop when

θ(t) − θ(t − 1) < , where · is any vector

norm and is user-speciﬁed

5

Isodata (a.k.a. Hard k-Means

a.k.a. Hard c-Means) Algorithm

• Special case of GHAS: Each θ

j

is point rep. of

C

j

and DM is squared Euclidean distance

• So (1) becomes

N

¸

i=1

u

ij

(t −1)

∂

¸

k=1

x

ik

− θ

jk

2

∂θ

j

= 0

⇓

N

¸

i=1

u

ij

(t −1)

2

θ

j1

− x

i1

.

.

.

2

θ

j

− x

i

¸

¸

¸

¸

= 0

⇓

2θ

j

N

¸

i=1

u

ij

(t −1) = 2

N

¸

i=1

u

ij

(t −1)x

i

⇓

θ

j

=

1

|C

j

(t −1)|

¸

x

i

∈C

j

(t−1)

x

i

= C

j

(t −1)’s mean vector

6

Isodata Algorithm

Pseudocode

• Initialize t = 0, θ

j

(t) for j = 1, . . . , m

• Repeat until θ(t) − θ(t −1) = 0

– For i = 1 to N

∗ Find closest rep. for x

i

, say θ

j

, and set

b(i) = j

– For j = 1 to m

∗ Set θ

j

= mean of {x

i

∈ X : b(i) = j}

• Guaranteed to converge to global minimum of

J if squared Euclidean distance used

• If e.g. Euclidean distance used, cannot guar-

antee this

7

Fuzzy Clustering Algorithms

Deﬁnitions

• Let U be an N ×m matrix whose (i, j)th entry

u

ij

quantiﬁes the fuzzy membership of x

i

in

cluster C

j

• To meet deﬁnition of fuzzy clustering,

∀i ∈ {1, . . . , N} need

m

¸

j=1

u

ij

= 1, ∀j ∈ {1, . . . , m}

need 0 <

N

¸

i=1

u

ij

< N and ∀i, j need u

ij

∈ [0, 1]

• Let θ = [θ

1

, . . . , θ

m

] be an m-vector of repre-

sentatives of the m clusters

• Use cost function

J

q

(θ, U) =

N

¸

i=1

m

¸

j=1

u

q

ij

d

x

i

, θ

j

,

where q is a fuzziﬁer that, when > 1, allows

for fuzzy clusterings to have lower cost than

hard clusterings (Example 14.4, pp. 453–454)

8

Hard Clustering Algorithms

Generalized Hard Algorithmic Scheme (GHAS)

• Initialize t = 0, θ

j

(t) for j = 1, . . . , m

• Repeat until termination condition met

– For i = 1 to N (assign f.v.’s to clusters)

∗ For j = 1 to m

u

ij

(t) =

1 if d

x

i

, θ

j

= min

1≤k≤m

{d (x

i

, θ

k

)}

0 otherwise

– t = t +1

– For j = 1 to m, solve

N

¸

i=1

u

ij

(t −1)

∂d

x

i

, θ

j

∂θ

j

= 0 (1)

for θ

j

and set θ

j

(t) equal to it

• Example termination condition: Stop when

θ(t) − θ(t − 1) < , where · is any vector

norm and is user-speciﬁed

5

Isodata (a.k.a. Hard k-Means

a.k.a. Hard c-Means) Algorithm

• Special case of GHAS: Each θ

j

is point rep. of

C

j

and DM is squared Euclidean distance

• So (1) becomes

N

¸

i=1

u

ij

(t −1)

∂

¸

k=1

x

ik

− θ

jk

2

∂θ

j

= 0

⇓

N

¸

i=1

u

ij

(t −1)

2

θ

j1

− x

i1

.

.

.

2

θ

j

− x

i

¸

¸

¸

¸

= 0

⇓

2θ

j

N

¸

i=1

u

ij

(t −1) = 2

N

¸

i=1

u

ij

(t −1)x

i

⇓

θ

j

=

1

|C

j

(t −1)|

¸

x

i

∈C

j

(t−1)

x

i

= C

j

(t −1)’s mean vector

6

Isodata Algorithm

Pseudocode

• Initialize t = 0, θ

j

(t) for j = 1, . . . , m

• Repeat until θ(t) − θ(t −1) = 0

– For i = 1 to N

∗ Find closest rep. for x

i

, say θ

j

, and set

b(i) = j

– For j = 1 to m

∗ Set θ

j

= mean of {x

i

∈ X : b(i) = j}

• Guaranteed to converge to global minimum of

J if squared Euclidean distance used

• If e.g. Euclidean distance used, cannot guar-

antee this

7

Fuzzy Clustering Algorithms

Deﬁnitions

• Let U be an N ×m matrix whose (i, j)th entry

u

ij

quantiﬁes the fuzzy membership of x

i

in

cluster C

j

• To meet deﬁnition of fuzzy clustering,

∀i ∈ {1, . . . , N} need

m

¸

j=1

u

ij

= 1, ∀j ∈ {1, . . . , m}

need 0 <

N

¸

i=1

u

ij

< N and ∀i, j need u

ij

∈ [0, 1]

• Let θ = [θ

1

, . . . , θ

m

] be an m-vector of repre-

sentatives of the m clusters

• Use cost function

J

q

(θ, U) =

N

¸

i=1

m

¸

j=1

u

q

ij

d

x

i

, θ

j

,

where q is a fuzziﬁer that, when > 1, allows

for fuzzy clusterings to have lower cost than

hard clusterings (Example 14.4, pp. 453–454)

8

Hard Clustering Algorithms

Generalized Hard Algorithmic Scheme (GHAS)

• Initialize t = 0, θ

j

(t) for j = 1, . . . , m

• Repeat until termination condition met

– For i = 1 to N (assign f.v.’s to clusters)

∗ For j = 1 to m

u

ij

(t) =

1 if d

x

i

, θ

j

= min

1≤k≤m

{d (x

i

, θ

k

)}

0 otherwise

– t = t +1

– For j = 1 to m, solve

N

¸

i=1

u

ij

(t −1)

∂d

x

i

, θ

j

j

= 0 (1)

for θ

j

and set θ

j

(t) equal to it

• Example termination condition: Stop when

θ(t) − θ(t − 1) < , where · is any vector

norm and is user-speciﬁed

5

Isodata (a.k.a. Hard k-Means

a.k.a. Hard c-Means) Algorithm

• Special case of GHAS: Each θ

j

is point rep. of

C

j

and DM is squared Euclidean distance

• So (1) becomes

N

¸

i=1

u

ij

(t −1)

∂

¸

k=1

x

ik

− θ

jk

2

∂θ

j

= 0

⇓

N

¸

i=1

u

ij

(t −1)

2

θ

j1

− x

i1

.

.

.

2

θ

j

− x

i

¸

¸

¸

= 0

⇓

2θ

j

N

¸

i=1

u

ij

(t −1) = 2

N

¸

i=1

u

ij

(t −1)x

i

⇓

θ

j

=

1

|C

j

(t −1)|

¸

x

i

∈C

j

(t−1)

x

i

= C

j

(t −1)’s mean vector

6

Isodata Algorithm

Pseudocode

• Initialize t = 0, θ

j

(t) for j = 1, . . . , m

• Repeat until θ(t) − θ(t −1) = 0

– For i = 1 to N

∗ Find closest rep. for x

i

, say θ

j

, and set

b(i) = j

– For j = 1 to m

∗ Set θ

j

= mean of {x

i

∈ X : b(i) = j}

• Guaranteed to converge to global minimum of

J if squared Euclidean distance used

• If e.g. Euclidean distance used, cannot guar-

antee this

7

Fuzzy Clustering Algorithms

Deﬁnitions

• Let U be an N ×m matrix whose (i, j)th entry

u

ij

quantiﬁes the fuzzy membership of x

i

in

cluster C

j

• To meet deﬁnition of fuzzy clustering,

∀i ∈ {1, . . . , N} need

m

¸

j=1

u

ij

= 1, ∀j ∈ {1, . . . , m}

need 0 <

N

¸

i=1

u

ij

< N and ∀i, j need u

ij

∈ [0, 1]

• Let θ = [θ

1

, . . . , θ

m

] be an m-vector of repre-

sentatives of the m clusters

• Use cost function

J

q

(θ, U) =

N

¸

i=1

m

¸

j=1

u

q

ij

d

x

i

, θ

j

,

where q is a fuzziﬁer that, when > 1, allows

for fuzzy clusterings to have lower cost than

hard clusterings (Example 14.4, pp. 453–454)

8

Fuzzy Clustering Algorithms

Minimizing J

q

• When ﬁxing θ and minimizing w.r.t. U while

satisfying constraints, cannot use simple method

from slide 4

• Instead, use Lagrange multipliers (pp. 610–611)

to enforce constraint

¸

m

j=1

u

ij

= 1∀i

J(θ, U) =

J

q

. .. .

N

¸

i=1

m

¸

j=1

u

q

ij

d

x

i

, θ

j

−

=0 when

¸

m

j=1

u

ij

= 1∀i

. .. .

N

¸

i=1

λ

i

¸

m

¸

j=1

u

ij

−1

¸

**• Now minimize J w.r.t. U, yielding update equa-
**

tion in terms of λ

i

’s, solve for λ

i

’s using con-

straint, and end up with ﬁnal update equation

for U

9

Fuzzy Clustering Algorithms

Minimizing J

q

(cont’d)

∂J (θ, U)

∂u

rs

= q u

q−1

rs

d (x

r

, θ

s

) − λ

r

= 0

⇓

u

rs

=

λ

r

q d (x

r

, θ

s

)

1/(q−1)

, s = 1, . . . , m

⇓

¸

use constraint

m

¸

j=1

u

rj

= 1

¸

m

¸

j=1

¸

λ

r

q d

x

r

, θ

j

¸

1/(q−1)

= 1

⇓

λ

r

=

q

¸

m

j=1

1

d

(

x

r

,θ

j

)

1/(q−1)

q−1

⇓

u

rs

=

1

¸

m

j=1

d

(

x

r

,θ

s)

d

(

x

r

,θ

j

)

1/(q−1)

10

Fuzzy Clustering Algorithms

Minimizing J

q

(cont’d)

• For a ﬁxed U, minimize J

q

by minimizing w.r.t.

each θ

j

independently, so for j ∈ {1, . . . , m},

take gradient and set to 0 vector:

∂J(θ, U)

∂θ

j

=

N

¸

i=1

u

q

ij

∂d

x

i

, θ

j

∂θ

j

= 0

• As with hard clustering scheme, alternate be-

tween U and θ until a termination condition is

met

11

Fuzzy Clustering Algorithms

Generalized Fuzzy Algorithmic Scheme (GFAS)

• Initialize t = 0, θ

j

(t) for j = 1, . . . , m

• Repeat until termination condition met

– For i = 1 to N (assign memb. values to f.v.’s)

∗ For j = 1 to m

u

ij

(t) =

1

¸

m

k=1

d

(

x

i

,θ

j

)

d

(

x

i

,θ

k

)

1/(q−1)

– t = t +1

– For j = 1 to m, solve

N

¸

i=1

u

q

ij

(t −1)

∂d

x

i

, θ

j

∂θ

j

= 0 (2)

for θ

j

and set θ

j

(t) equal to it

• Example termination condition: Stop when

θ(t) − θ(t − 1) < , where · is any vector

norm and is user-speciﬁed

12

Fuzzy Clustering Algorithms

Minimizing J

q

• When ﬁxing θ and minimizing w.r.t. U while

satisfying constraints, cannot use simple method

from slide 4

• Instead, use Lagrange multipliers (pp. 610–611)

to enforce constraint

¸

m

j=1

u

ij

= 1∀i

J(θ, U) =

J

q

. .. .

N

¸

i=1

m

¸

j=1

u

q

ij

d

x

i

, θ

j

−

=0 when

¸

m

j=1

u

ij

= 1∀i

. .. .

N

¸

i=1

λ

i

¸

m

¸

j=1

u

ij

−1

¸

**• Now minimize J w.r.t. U, yielding update equa-
**

tion in terms of λ

i

’s, solve for λ

i

’s using con-

straint, and end up with ﬁnal update equation

for U

9

Fuzzy Clustering Algorithms

Minimizing J

q

(cont’d)

∂J (θ, U)

∂u

rs

= q u

q−1

rs

d (x

r

, θ

s

) − λ

r

= 0

⇓

u

rs

=

λ

r

q d (x

r

, θ

s

)

1/(q−1)

, s = 1, . . . , m

⇓

¸

use constraint

m

¸

j=1

u

rj

= 1

¸

m

¸

j=1

¸

λ

r

q d

x

r

, θ

j

¸

1/(q−1)

= 1

⇓

λ

r

=

q

¸

m

j=1

1

d

(

x

r

,θ

j

)

1/(q−1)

q−1

⇓

u

rs

=

1

¸

m

j=1

d

(

x

r

,θ

s)

d

(

x

r

,θ

j

)

1/(q−1)

10

Fuzzy Clustering Algorithms

Minimizing J

q

(cont’d)

• For a ﬁxed U, minimize J

q

by minimizing w.r.t.

each θ

j

independently, so for j ∈ {1, . . . , m},

take gradient and set to 0 vector:

∂J(θ, U)

∂θ

j

=

N

¸

i=1

u

q

ij

∂d

x

i

, θ

j

∂θ

j

= 0

• As with hard clustering scheme, alternate be-

tween U and θ until a termination condition is

met

11

Fuzzy Clustering Algorithms

Generalized Fuzzy Algorithmic Scheme (GFAS)

• Initialize t = 0, θ

j

(t) for j = 1, . . . , m

• Repeat until termination condition met

– For i = 1 to N (assign memb. values to f.v.’s)

∗ For j = 1 to m

u

ij

(t) =

1

¸

m

k=1

d

(

x

i

,θ

j

)

d

(

x

i

,θ

k

)

1/(q−1)

– t = t +1

– For j = 1 to m, solve

N

¸

i=1

u

q

ij

(t −1)

∂d

x

i

, θ

j

∂θ

j

= 0 (2)

for θ

j

and set θ

j

(t) equal to it

• Example termination condition: Stop when

θ(t) − θ(t − 1) < , where · is any vector

norm and is user-speciﬁed

12

Fuzzy Clustering Algorithms

Minimizing J

q

• When ﬁxing θ and minimizing w.r.t. U while

satisfying constraints, cannot use simple method

from slide 4

• Instead, use Lagrange multipliers (pp. 610–611)

to enforce constraint

¸

m

j=1

u

ij

= 1∀i

J(θ, U) =

J

q

. .. .

N

¸

i=1

m

¸

j=1

u

q

ij

d

x

i

, θ

j

−

=0 when

¸

m

j=1

u

ij

= 1∀i

. .. .

N

¸

i=1

λ

i

¸

m

¸

j=1

u

ij

−1

¸

**• Now minimize J w.r.t. U, yielding update equa-
**

tion in terms of λ

i

’s, solve for λ

i

’s using con-

straint, and end up with ﬁnal update equation

for U

9

Fuzzy Clustering Algorithms

Minimizing J

q

(cont’d)

∂J (θ, U)

∂u

rs

= q u

q−1

rs

d (x

r

, θ

s

) − λ

r

= 0

⇓

u

rs

=

λ

r

q d (x

r

, θ

s

)

1/(q−1)

, s = 1, . . . , m

⇓

¸

use constraint

m

¸

j=1

u

rj

= 1

¸

m

¸

j=1

¸

λ

r

q d

x

r

, θ

j

¸

1/(q−1)

= 1

⇓

λ

r

=

q

¸

m

j=1

1

d

(

x

r

,θ

j

)

1/(q−1)

q−1

⇓

u

rs

=

1

¸

m

j=1

d

(

x

r

,θ

s)

d

(

x

r

,θ

j

)

1/(q−1)

10

Fuzzy Clustering Algorithms

Minimizing J

q

(cont’d)

• For a ﬁxed U, minimize J

q

by minimizing w.r.t.

each θ

j

independently, so for j ∈ {1, . . . , m},

take gradient and set to 0 vector:

∂J(θ, U)

∂θ

j

=

N

¸

i=1

u

q

ij

∂d

x

i

, θ

j

∂θ

j

= 0

• As with hard clustering scheme, alternate be-

tween U and θ until a termination condition is

met

11

Fuzzy Clustering Algorithms

Generalized Fuzzy Algorithmic Scheme (GFAS)

• Initialize t = 0, θ

j

(t) for j = 1, . . . , m

• Repeat until termination condition met

– For i = 1 to N (assign memb. values to f.v.’s)

∗ For j = 1 to m

u

ij

(t) =

1

¸

m

k=1

d

(

x

i

,θ

j

)

d

(

x

i

,θ

k

)

1/(q−1)

– t = t +1

– For j = 1 to m, solve

N

¸

i=1

u

q

ij

(t −1)

∂d

x

i

, θ

j

∂θ

j

= 0 (2)

for θ

j

and set θ

j

(t) equal to it

• Example termination condition: Stop when

θ(t) − θ(t − 1) < , where · is any vector

norm and is user-speciﬁed

12

Fuzzy Clustering Algorithms

Minimizing J

q

• When ﬁxing θ and minimizing w.r.t. U while

satisfying constraints, cannot use simple method

from slide 4

• Instead, use Lagrange multipliers (pp. 610–611)

to enforce constraint

¸

m

j=1

u

ij

= 1∀i

J(θ, U) =

J

q

. .. .

N

¸

i=1

m

¸

j=1

u

q

ij

d

x

i

, θ

j

−

=0 when

¸

m

j=1

u

ij

= 1∀i

. .. .

N

¸

i=1

λ

i

¸

m

¸

j=1

u

ij

−1

¸

**• Now minimize J w.r.t. U, yielding update equa-
**

tion in terms of λ

i

’s, solve for λ

i

’s using con-

straint, and end up with ﬁnal update equation

for U

9

Fuzzy Clustering Algorithms

Minimizing J

q

(cont’d)

∂J (θ, U)

∂u

rs

= q u

q−1

rs

d (x

r

, θ

s

) − λ

r

= 0

⇓

u

rs

=

λ

r

q d (x

r

, θ

s

)

1/(q−1)

, s = 1, . . . , m

⇓

¸

use constraint

m

¸

j=1

u

rj

= 1

¸

m

¸

j=1

¸

λ

r

q d

x

r

, θ

j

¸

1/(q−1)

= 1

⇓

λ

r

=

q

¸

m

j=1

1

d

(

x

r

,θ

j

)

1/(q−1)

q−1

⇓

u

rs

=

1

¸

m

j=1

d

(

x

r

,θ

s)

d

(

x

r

,θ

j

)

10

Fuzzy Clustering Algorithms

Minimizing J

q

(cont’d)

• For a ﬁxed U, minimize J

q

by minimizing w.r.t.

each θ

j

independently, so for j ∈ {1, . . . , m},

take gradient and set to 0 vector:

∂J(θ, U)

∂θ

j

=

N

¸

i=1

u

q

ij

∂d

x

i

, θ

j

j

= 0

• As with hard clustering scheme, alternate be-

tween U and θ until a termination condition is

met

11

Fuzzy Clustering Algorithms

Generalized Fuzzy Algorithmic Scheme (GFAS)

• Initialize t = 0, θ

j

(t) for j = 1, . . . , m

• Repeat until termination condition met

– For i = 1 to N (assign memb. values to f.v.’s)

∗ For j = 1 to m

u

ij

(t) =

1

¸

m

k=1

d

(

x

i

,θ

j

)

d

(

x

i

,θ

k

)

1/(q−1)

– t = t +1

– For j = 1 to m, solve

N

¸

i=1

u

q

ij

(t −1)

∂d

x

i

, θ

j

∂θ

j

= 0 (2)

for θ

j

and set θ

j

(t) equal to it

• Example termination condition: Stop when

θ(t) − θ(t − 1) < , where · is any vector

norm and is user-speciﬁed

12

Fuzzy c-Means (a.k.a. Fuzzy k-Means)

Algorithm

• If we use GFAS with θ

j

= point rep. of C

j

and

DM = squared Euclidean dist., (2) becomes

2

N

¸

i=1

u

q

ij

(t −1)

θ

j

−x

i

= 0

⇓

θ

j

(t) =

¸

N

i=1

u

q

ij

(t −1) x

i

¸

N

i=1

u

q

ij

(t −1)

(3)

• Convergence guarantees?

• Instead of squared Euclidean distance, can use

d

x

i

, θ

j

=

x

i

− θ

j

T

A

x

i

− θ

j

, (4)

where A is symmetric and positive deﬁnite

• Use of (4) doesn’t change (3)

13

Possibilistic Clustering Algorithms

• Similar to fuzzy clustering algorithms, but don’t

require

m

¸

j=1

u

ij

= 1 ∀i ∈ {1, . . . , N}

• Still need u

ij

∈ [0, 1] ∀i, j and 0 <

N

¸

i=1

u

ij

≤ N

∀j ∈ {1, . . . , m}

• In addition, require some u

ij

> 0 ∀i ∈ {1, . . . , N}

• Instead of measuring degree of membership of

x

i

in C

j

, now u

ij

measures degree of compatability,

i.e. the possibility that x

i

belongs in C

j

• Cannot directly use fuzzy cost function of slide

8 since it’s trivially minimized with U = 0,

violating our new constraint, so use:

J(θ, U) =

original cost func.

. .. .

N

¸

i=1

m

¸

j=1

u

q

ij

d

x

i

, θ

j

+

decreases as u

ij

’s increase

. .. .

m

¸

j=1

η

j

N

¸

i=1

1 −u

ij

q

where η

j

> 0 ∀j

14

Possibilistic Clustering Algorithms

Minimizing J

∂J (θ, U)

∂u

ij

= qu

q−1

ij

d

x

i

, θ

j

−qη

j

1 − u

ij

q−1

= 0

⇓

u

ij

=

1

1 +

d

(

x

i

,θ

j

)

η

j

1/(q−1)

(5)

• Updating for θ is same as for GFAS:

N

¸

i=1

u

q

ij

(t −1)

∂d

x

i

, θ

j

∂θ

j

= 0

• Setting η

j

’s can be done by running GFAS then

taking a weighted average of DM between x

i

’s

and θ

j

:

η

j

=

¸

N

i=1

u

q

ij

d

x

i

, θ

j

¸

N

i=1

u

q

ij

[then run GPAS after setting η

j

’s]

15

Possibilistic Clustering Algorithms

Beneﬁt: Less Sensitivity to Outliers

• Since u

ij

is inversely proportional to d

x

i

, θ

j

,

updates to θ are less sensitive to outliers

i

x

i

x

C C

C

C

2

1

3 4

d

d

d

d

Distances within "natural clusters"

<< d = distance to outlier

• For GHAS (slide 5), u

ij

= 1 for one cluster, 0

for others

• For GFAS (slide 12), u

ij

= 1/m = 1/4 for each

cluster

• For GPAS, u

ij

gets arbitrarily small as d grows,

and is independent of distances to other θ

k

’s

16

Fuzzy c-Means (a.k.a. Fuzzy k-Means)

Algorithm

• If we use GFAS with θ

j

= point rep. of C

j

and

DM = squared Euclidean dist., (2) becomes

2

N

¸

i=1

u

q

ij

(t −1)

θ

j

−x

i

= 0

⇓

θ

j

(t) =

¸

N

i=1

u

q

ij

(t −1) x

i

¸

N

i=1

u

q

ij

(t −1)

(3)

• Convergence guarantees?

• Instead of squared Euclidean distance, can use

d

x

i

, θ

j

=

x

i

− θ

j

T

A

x

i

− θ

j

, (4)

where A is symmetric and positive deﬁnite

• Use of (4) doesn’t change (3)

13

Possibilistic Clustering Algorithms

• Similar to fuzzy clustering algorithms, but don’t

require

m

¸

j=1

u

ij

= 1 ∀i ∈ {1, . . . , N}

• Still need u

ij

∈ [0, 1] ∀i, j and 0 <

N

¸

i=1

u

ij

≤ N

∀j ∈ {1, . . . , m}

• In addition, require some u

ij

> 0 ∀i ∈ {1, . . . , N}

• Instead of measuring degree of membership of

x

i

in C

j

, now u

ij

measures degree of compatability,

i.e. the possibility that x

i

belongs in C

j

• Cannot directly use fuzzy cost function of slide

8 since it’s trivially minimized with U = 0,

violating our new constraint, so use:

J(θ, U) =

original cost func.

. .. .

N

¸

i=1

m

¸

j=1

u

q

ij

d

x

i

, θ

j

+

decreases as u

ij

’s increase

. .. .

m

¸

j=1

η

j

N

¸

i=1

1 −u

ij

q

where η

j

> 0 ∀j

14

Possibilistic Clustering Algorithms

Minimizing J

∂J (θ, U)

∂u

ij

= qu

q−1

ij

d

x

i

, θ

j

−qη

j

1 − u

ij

q−1

= 0

⇓

u

ij

=

1

1 +

d

(

x

i

,θ

j

)

η

j

1/(q−1)

(5)

• Updating for θ is same as for GFAS:

N

¸

i=1

u

q

ij

(t −1)

∂d

x

i

, θ

j

∂θ

j

= 0

• Setting η

j

’s can be done by running GFAS then

taking a weighted average of DM between x

i

’s

and θ

j

:

η

j

=

¸

N

i=1

u

q

ij

d

x

i

, θ

j

¸

N

i=1

u

q

ij

[then run GPAS after setting η

j

’s]

15

Possibilistic Clustering Algorithms

Beneﬁt: Less Sensitivity to Outliers

• Since u

ij

is inversely proportional to d

x

i

, θ

j

,

updates to θ are less sensitive to outliers

i

x

i

x

C C

C

C

2

1

3 4

d

d

d

d

Distances within "natural clusters"

<< d = distance to outlier

• For GHAS (slide 5), u

ij

= 1 for one cluster, 0

for others

• For GFAS (slide 12), u

ij

= 1/m = 1/4 for each

cluster

• For GPAS, u

ij

gets arbitrarily small as d grows,

and is independent of distances to other θ

k

’s

16

Fuzzy c-Means (a.k.a. Fuzzy k-Means)

Algorithm

• If we use GFAS with θ

j

= point rep. of C

j

and

DM = squared Euclidean dist., (2) becomes

2

N

¸

i=1

u

q

ij

(t −1)

θ

j

−x

i

= 0

⇓

θ

j

(t) =

¸

N

i=1

u

q

ij

(t −1) x

i

¸

N

i=1

u

q

ij

(t −1)

(3)

• Convergence guarantees?

• Instead of squared Euclidean distance, can use

d

x

i

, θ

j

=

x

i

− θ

j

T

A

x

i

− θ

j

, (4)

where A is symmetric and positive deﬁnite

• Use of (4) doesn’t change (3)

13

Possibilistic Clustering Algorithms

• Similar to fuzzy clustering algorithms, but don’t

require

m

¸

j=1

u

ij

= 1 ∀i ∈ {1, . . . , N}

• Still need u

ij

∈ [0, 1] ∀i, j and 0 <

N

¸

i=1

u

ij

≤ N

∀j ∈ {1, . . . , m}

• In addition, require some u

ij

> 0 ∀i ∈ {1, . . . , N}

• Instead of measuring degree of membership of

x

i

in C

j

, now u

ij

measures degree of compatability,

i.e. the possibility that x

i

belongs in C

j

• Cannot directly use fuzzy cost function of slide

8 since it’s trivially minimized with U = 0,

violating our new constraint, so use:

J(θ, U) =

original cost func.

. .. .

N

¸

i=1

m

¸

j=1

u

q

ij

d

x

i

, θ

j

+

decreases as u

ij

’s increase

. .. .

m

¸

j=1

η

j

N

¸

i=1

1 −u

ij

q

where η

j

> 0 ∀j

14

Possibilistic Clustering Algorithms

Minimizing J

∂J (θ, U)

∂u

ij

= qu

q−1

ij

d

x

i

, θ

j

−qη

j

1 − u

ij

q−1

= 0

⇓

u

ij

=

1

1 +

d

(

x

i

,θ

j

)

η

j

1/(q−1)

(5)

• Updating for θ is same as for GFAS:

N

¸

i=1

u

q

ij

(t −1)

∂d

x

i

, θ

j

∂θ

j

= 0

• Setting η

j

’s can be done by running GFAS then

taking a weighted average of DM between x

i

’s

and θ

j

:

η

j

=

¸

N

i=1

u

q

ij

d

x

i

, θ

j

¸

N

i=1

u

q

ij

[then run GPAS after setting η

j

’s]

15

Possibilistic Clustering Algorithms

Beneﬁt: Less Sensitivity to Outliers

• Since u

ij

is inversely proportional to d

x

i

, θ

j

,

updates to θ are less sensitive to outliers

i

x

i

x

C C

C

C

2

1

3 4

d

d

d

d

Distances within "natural clusters"

<< d = distance to outlier

• For GHAS (slide 5), u

ij

= 1 for one cluster, 0

for others

• For GFAS (slide 12), u

ij

= 1/m = 1/4 for each

cluster

• For GPAS, u

ij

gets arbitrarily small as d grows,

and is independent of distances to other θ

k

’s

16

Fuzzy c-Means (a.k.a. Fuzzy k-Means)

Algorithm

• If we use GFAS with θ

j

= point rep. of C

j

and

DM = squared Euclidean dist., (2) becomes

2

N

¸

i=1

u

q

ij

(t −1)

θ

j

−x

i

⇓

θ

j

(t) =

¸

N

i=1

u

q

ij

(t −1) x

i

¸

N

i=1

u

q

ij

(t −1)

(3)

• Convergence guarantees?

• Instead of squared Euclidean distance, can use

d

x

i

, θ

j

=

x

i

− θ

j

T

A

x

i

− θ

j

where A is symmetric and positive deﬁnite

• Use of (4) doesn’t change (3)

13

Possibilistic Clustering Algorithms

• Similar to fuzzy clustering algorithms, but don’t

require

m

¸

j=1

u

ij

= 1 ∀i ∈ {1, . . . , N}

• Still need u

ij

∈ [0, 1] ∀i, j and 0 <

N

¸

i=1

u

ij

≤ N

∀j ∈ {1, . . . , m}

• In addition, require some u

ij

> 0 ∀i ∈ {1, . . . , N}

• Instead of measuring degree of membership of

x

i

in C

j

, now u

ij

measures degree of compatability,

i.e. the possibility that x

i

belongs in C

j

• Cannot directly use fuzzy cost function of slide

8 since it’s trivially minimized with U = 0,

violating our new constraint, so use:

J(θ, U) =

original cost func.

. .. .

N

¸

i=1

m

¸

j=1

u

q

ij

d

x

i

, θ

j

+

decreases as u

ij

’s increase

. .. .

m

¸

j=1

η

j

N

¸

i=1

1 −u

ij

q

where η

j

> 0 ∀j

14

Possibilistic Clustering Algorithms

Minimizing J

∂J (θ, U)

∂u

ij

= qu

q−1

ij

d

x

i

, θ

j

−qη

j

1 − u

ij

q−1

= 0

⇓

u

ij

=

1

1 +

d

(

x

i

,θ

j

)

η

j

1/(q−1)

(5)

• Updating for θ is same as for GFAS:

N

¸

i=1

u

q

ij

(t −1)

∂d

x

i

, θ

j

j

= 0

• Setting η

j

’s can be done by running GFAS then

taking a weighted average of DM between x

i

’s

and θ

j

:

η

j

=

¸

N

i=1

u

q

ij

d

x

i

, θ

j

N

i=1

u

q

ij

[then run GPAS after setting η

j

’s]

15

Possibilistic Clustering Algorithms

Beneﬁt: Less Sensitivity to Outliers

• Since u

ij

is inversely proportional to d

x

i

, θ

j

,

updates to θ are less sensitive to outliers

i

x

i

x

C C

C

C

2

1

3 4

d

d

d

d

Distances within "natural clusters"

<< d = distance to outlier

• For GHAS (slide 5), u

ij

= 1 for one cluster, 0

for others

• For GFAS (slide 12), u

ij

= 1/m = 1/4 for each

cluster

• For GPAS, u

ij

gets arbitrarily small as d grows,

and is independent of distances to other θ

k

’s

16

Possibilistic Clustering Algorithms

Beneﬁt: Mode-Seeking Property

• Can write cost function as J(θ, U) =

m

¸

j=1

J

j

for

J

j

=

N

¸

i=1

u

q

ij

d

x

i

, θ

j

+η

j

N

¸

i=1

1 −u

ij

q

(6)

and get same u

ij

updates by minimizing J

j

’s

individually

• Rewriting (5) as d

x

i

, θ

j

= η

j

1 −u

ij

u

ij

q−1

and

substituting into (6) gives

J

j

=

N

¸

i=1

u

q

ij

η

j

1 − u

ij

u

ij

q−1

+η

j

N

¸

i=1

1 − u

ij

q

= η

j

N

¸

i=1

1 − u

ij

q−1

u

ij

+1 − u

ij

= η

j

N

¸

i=1

1 − u

ij

q−1

• So minimizing J ⇒ minimizing J

j

’s ⇒

maximizing u

ij

’s ⇒ minimizing d

x

i

, θ

j

for each

j

17

Possibilistic Clustering Algorithms

Beneﬁt: Mode-Seeking Property (cont’d)

• Thus GPAS seeks out regions dense in f.v.’s,

i.e. if m > k = number of natural clusters, then

properly initialized GPAS will have coincident

clusters

• So m need not be known a priori, only upper

bound and proper initialization

18

Possibilistic Clustering Algorithms

Beneﬁt: Mode-Seeking Property

• Can write cost function as J(θ, U) =

m

¸

j=1

J

j

for

J

j

=

N

¸

i=1

u

q

ij

d

x

i

, θ

j

+η

j

N

¸

i=1

1 −u

ij

q

(6)

and get same u

ij

updates by minimizing J

j

’s

individually

• Rewriting (5) as d

x

i

, θ

j

= η

j

1 −u

ij

u

ij

q−1

and

substituting into (6) gives

J

j

=

N

¸

i=1

u

q

ij

η

j

1 − u

ij

u

ij

q−1

+η

j

N

¸

i=1

1 − u

ij

q

= η

j

N

¸

i=1

1 − u

ij

q−1

u

ij

+1 − u

ij

= η

j

N

¸

i=1

1 − u

ij

q−1

• So minimizing J ⇒ minimizing J

j

’s ⇒

maximizing u

ij

’s ⇒ minimizing d

x

i

, θ

j

for each

j

17

Possibilistic Clustering Algorithms

Beneﬁt: Mode-Seeking Property (cont’d)

• Thus GPAS seeks out regions dense in f.v.’s,

i.e. if m > k = number of natural clusters, then

properly initialized GPAS will have coincident

clusters

• So m need not be known a priori, only upper

bound and proper initialization

18

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