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Combinatorics of Phylogenies for open problems Semple and Steel (2003) Phylogenetics Oxford University Press for summer projects Motivation Evaluating the Size of Problem Understanding the Structure of Problem Designing Combinatorial Search Algorithms Topics Enumerating main classes of trees Enumerating other Genealogical Structures A list of problems

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What is of interest to calculate ? Alignment of Trees Counting other genealogical structures Phylogenetic Coverage Operations on Trees T2T2 T1T1 T4T4 T3T3 T2T2 T1T1 T4T4 T3T3 The number of trees Averages/Consensus of Trees Metrics on Trees s7s7 s8s8 s4s4 s5s5 s6s6 s1s1 s2s2 s3s3 T4T4 T3T3 s4s4 s5s5 s6s6 s1s1 s2s2 s3s3 Trees and Supertrees

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Trees – graphical & biological. A graph is a set vertices (nodes) {v 1,..,v k } and a set of edges {e 1 =(v i1,v j1 ),..,e n =(v in,v jn )}. Edges can be directed, then (v i,v j ) is viewed as different (opposite direction) from (v j,v i ) - or undirected. Nodes can be labelled or unlabelled. In phylogenies the leaves are labelled and the rest unlabelled v1v1 v2v2 v4v4 v3v3 (v 1 v 2 ) (v 2, v 4 ) or (v 4, v 2 ) The degree of a node is the number of edges it is a part of. A leaf has degree 1. A graph is connected, if any two nodes has a path connecting them. A tree is a connected graph without any cycles, i.e. only one path between any two nodes.

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Trees & phylogenies. A tree with k nodes has k-1 edges. (easy to show by induction).. Leaf Internal Node A root is a special node with degree 2 that is interpreted as the point furthest back in time. The leaves are interpreted as being contemporary. Leaf Root Internal Node A root introduces a time direction in a tree. A rooted tree is said to be bifurcating, if all non-leafs/roots has degree 3, corresponding to 1 ancestor and 2 children. For unrooted tree it is said to have valency 3. Edges can be labelled with a positive real number interpreted as time duration or amount or evolution. If the length of the path from the root to any leaf is the same, it obeys a molecular clock. Tree Topology: Discrete structure – phylogeny without branch lengths.

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Enumerating Trees: Unrooted, leaflabelled & valency Recursion: T n = (2n-5) T n-1 Initialisation: T 1 = T 2 = T 3 =1

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Number of leaf labelled phylogenies with arbitrary valencies Recursion: R n,k = (n+k-3) R n-1,k-1 + k R n-1,k Initialisation: R n,1 =1, R n,n-2 =T n n –number of leaves, k – number of internal nodes k n k=n-2 k=1 Felsenstein, 1979, Artemisa Labi (2007 – summer project

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4--5 {1}{2}{3}{4}{5} (1,2)--(3,(4,5)) {1,2}{3,4,5} {1,2,3,4,5} WaitingCoalescing (4,5) {1}{2}{3}{4,5} 1--2 {1}{2}{3,4,5} Number of Coalescent Topologies Time ranking of internal nodes are recorded S 1 =S 2 =1 Bifurcating: Multifurcating:

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Unlabelled counting: Sketch of method Rooted trees, ordered subtrees of arbitrary degree: T1T1 T T2T2 TkTk Let g n be the size of a class index by n – for instance number of trees with n nodes. The function is called the generating function and is central in counting trees and much more For certain recursive structures, the counting problem can be rephrased as functional equations in G If any combinatorial object a k from A n, can be written as (b i, c j ) [b i from B and c j from C]. Then G A =G B *G C, since a k =b 1 c k b k-1 c k b1c1b1c1 b2c1b2c1 b k-1 c 1 b1c2b1c2 b 1 c k-1 b2c2b2c2 Equivalent to set of nested parenthesis, whose size is described by the Catalan numbers

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Sketch of the problems: Multifurcations rooted trees, unordered subtrees T1T1 T T2T2 TkTk Since tree class can occur in multiplicities, counting must be done accordingly corresponding to the simple case in the bifurcating case where left and right subtree had the same size. n How many ways can n be partitioned? The above: i 3 j 2 k 1 [3i+2j+k=n] How many integers occur in multiplicities? Within a multiplicity, how many ways can you choose unordered tuples? Functional Equation: Asymptotically:

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Sketch of the problems: De-rooting If the root is removed, trees that are different when the root is known, can become identical. De-rooting T1T1 T2T2 TkTk Set of dissimilar nodes (4) Symmetry edge Set of dissimilar edges (3) Node classes – edges classes [ignoring symmetry edge] = 1 for any unlabelled, unrooted tree

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Counting rooted unordered bifurcating trees Recursive argument: TnTn T n-k TkTk Each choice of Q from and P from will create new T except when k=n-k. T 1 = 1 if n odd if n even n/2 Functional Equation: Asymptotically:

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Numbers of tree shapes from Felsenstein, 2003 Rooted bifurcatingRooted multifurcatingUnrooted bifurcatingUnrooted multifurcating Number of Leaves

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Pruefer Code: Number of Spanning trees on labeled nodes Aigner & Ziegler “Proofs from the Book” chapt. “Cayley’s formula for the number of trees” Springer + van Lint & Wilson (1992) “A Course in Combinatorics” chapt. 2 “Trees” k k k-2 ? From tree to tuple: From tuple to tree: Proof by Bijection to k-2 tuples of [1,..,k] (Pruefer1918): From van Lint and Wilson Remove leaf with lowest index b i Register attachment of leaf a i Given a 1,..,a n-2, set a n-1 = n Let b i be smallest {a i,a i+1,., a n+1 } U {b 1,b 2,..,b i-1 } Then [{b i,a i }:i=1,..,n-1] will be the edge set of the spanning tree

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Heuristic Searches in Tree Space Nearest Neighbour Interchange Subtree regrafting Subtree rerooting and regrafting T2T2 T1T1 T4T4 T3T3 T2T2 T1T1 T4T4 T3T3 T2T2 T1T1 T4T4 T3T3 T4T4 T3T3 s4 s5 s6 s1 s2 s3 T4T4 T3T3 s4 s5 s6 s1 s2 s3 T4T4 T3T3 s4 s5 s6 s1 s2 s3 T4T4 T3T3 s4 s5 s6 s1 s2 s3

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Counting Pedigrees 1 extant individual, discrete generations, ancestors sex-labelled?:

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Counting Sex-Labelled Pedigrees Tong Chen & Rune Lyngsø k i’i’j’j’ k-1 ij 0 1 A k (i,j) - the number of pedigrees k generations back with i females, k males * * * * * * * Recursion: S(n,m) - Stirling numbers of second kind - ways to partition n labeled objects into m unlabelled groups.

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Combinatorics of Genealogical Structures A little about graphs Enumerating other Genealogical Structures A list of problems Unrooted trees with leaves labelled Enumerating main classes of trees Operations on Trees Pedigrees Coalescent topologies Tree shapes

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Combinatorics of Trees and Molecules 1875 Cayley’s enumeration of Alcanes (with brutto formula C n H 2n+2 ) Rains and Sloane (1999) “On Cayley Enumeration of Alkanes” J. of Integer Sequences Polya enumeration of Molecules G. Pólya; R. C. Read (1987). Combinatorial Enumeration of Groups, Graphs, and Chemical Compounds. New York: Springer-Verlag. MR ISBN Springer-Verlag. MR ISBN Otter asymptotic enumeration of Alcanes/Trees Otter “The Number of Trees” he Annals of Mathematics, Second Series, Vol. 49, No. 3 (Jul., 1948), pp Some good looking papers/books: Harary and Palmer (1973) Graphical Enumeration” Acad. Press. Sloane and Nambi (2006) “Integer Sequences Related to Chemistry” Faulon, Visco and Roe (2005) “Enumerating Molecules” Rev. Compu. Chem, Vol21 Randi (2004) “Nenad Trinajstic – Pioneer of Chemical Graph Theory” CROATICA CHEMICA ACTA 77 (1–2) 1-15 Meringer (2010) “Structure Enumeration and Sampling” in Handbook of Chemoinformatics Algorithms CRC Press Nenad Trinajstic (1992) Chemical Graph Theory CRC Press 2005 Reymond.. exhaustive enumeration of small molecules with C, N, O, S, P. Sampling:

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