Transcript Evolutionary Algorithms & Protein Folding
Combinatorial Landscapes & Evolutionary Algorithms
Prof. Giuseppe Nicosia University of Catania Department of Mathematics and Computer Science [email protected]
www.dmi.unict.it/~nicosia 30/04/2020 1 DMI Università di Catania
Talk Outline
1. Combinatorial Landscapes 2. Evolutionary Computing DMI Università di Catania 30/04/2020 2
1. Combinatorial Landscapes
The notion of landscape is among the rare existing concepts which help to understand
the behaviour of search algorithms
and heuristics and
to characterize the difficulty
of a combinatorial problem.
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Search Space
Given a combinatorial problem
P
, a
search space
associated to a mathematical formulation of
P
is defined by a couple
(S,f)
– where
S
is a finite set of configurations points) and (or nodes or –
f
a
cost function
which associates a real number to each configurations of
S
.
For this structure two most common measures are
the minimum and the maximum costs
.In this case we have the
combinatorial optimization problems
.
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Example: K-SAT
An instance of the K-SAT problem consists of a set V of variables, a collection C of clauses over V such that each clause c C has |c|= K.
The problem is to find a satisfying truth assignment for C.
The search space for the 2-SAT with |V|=2 is (S,f) where –
S
={ (T,T), (T,F), (F,T), (F,F) } and –
the cost function
for 2-SAT computes only the number of satisfied clauses
f sat (s)= #SatisfiedClauses(F,s), s
S
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An example of Search Space
Let we consider F = (A B) ( A B) A B T T T F F T F F f sat (F,s) 1 2 1 2 30/04/2020 6 DMI Università di Catania
Search Landscape
• Given a search space
(S,f)
, a
search landscape
is defined by a triplet
(S,n,f)
where
n
is a
neighborhood function
which verifies
n : S
2 S -{ 0}
• This landscape, also called
energy landscape
, can be considered as a
neutral
search process is involved.
one since no • It can be conveniently viewed as
weighted graph
G=(S, n , F) where the weights are defined on the nodes, not on the edges.
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Example and relevance of Landscape
The search Landscape for the K-SAT problem is a
N dimensional hypercube
with N = number of variables = |V| .
• Combinatorial optimization problems are often
hard to solve
since such problems may have
huge and complex search landscape
.
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Hypercubes
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Solvable & Impossible
•
The New York Times, July 13, 1999
“
Separating Insolvable and Difficult ”.
•
B. Selman, R. Zecchina,
et al.
“ Determing computational complexity from characteristic ‘phase transitions’ ”, Nature, Vol. 400, 8 July 1999,
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Phase Transition,
=4.256
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Characterization of the Landscape in terms of Connected Components
Number of solutions, number of connected components and CCs' cardinality versus for
#3-SAT
problem with
n=10
variables. 30/04/2020 DMI Università di Catania 12
CC's cardinality at phase transition
(3)=4.256
Number of Solutions, number of connected components and CC's cardinality at phase transition
(3)=4.256
versus number of variables
n
for
#3-SAT problem
.
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Process Landscape
Given a search landscape (S, n, f), a
process landscape
is a is defined by a quadruplet
search process
.
(S, n, f,
)
where • The process landscape represents a particular view of the neutral landscape (S, n, f) seen by a search algorithm.
• Examples of search algorithms: – Local Search Algorithms.
– Complete Algorithms (e. g. Davis-Putnam algorithm).
–
Evolutionary Algorithms
: Genetic Algorithms, Genetic Programming, Evolution Strategies, Evolution Programming, Immune Algorithms.
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2. Evolutionary Algorithms
EAs are optimization methods based on an evolutionary metaphor that showed effective in solving difficult problems.
“Evolution is the natural way to program”
Thomas Ray DMI Università di Catania 30/04/2020 15
Evolutionary Algorithms
1. Set of candidate solutions (
individuals
):
Population
.
2. Generating candidates by: – – –
Reproduction
: Copying an individual.
Crossover
: 2 parents 2 children.
Mutation
: 1 parent 1 child.
3. Quality measure of individuals: Fitness function . 4.
Survival-of-the-fittest
principle.
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Main components of EAs
1. Representation of individuals:
Coding
.
2. Evaluation method for individuals:
Fitness
.
3. Initialization procedure for the
1st generation
.
4. Definition of variation operators (
mutation
and
crossover
).
5. Parent (
mating
) selection mechanism.
6. Survivor (
environmental
) selection mechanism.
7.
Technical parameters
(e.g. mutation rates, population size).
Experimental tests, Adaptation based on measured quality, Self-adaptation based on evolution.
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Mutation and Crossover
EAs manipulate partial solutions in their search for the overall optimal solution
. These partial solutions or ` building blocks ' correspond to sub-strings of a trial solution - in our case local sub-structures within the overall conformation. 30/04/2020 18 DMI Università di Catania
Algorithm Outline
} procedure EA; { t = 0; initialize population (P(t), d); evaluate P(t); until (done) { t = t + 1; parent_selection P(t); recombine (P(t), p cross ); mutate ( P(t), p mut ); evaluate P(t); survive P(t); } DMI Università di Catania 30/04/2020 19