arXiv subjects

Peter F. Stadler

Publications and source records attributed to Peter F. Stadler.

At least 73 records · Page 4Linked to original sources

arXiv2020

Complete Edge-Colored Permutation Graphs

We introduce the concept of complete edge-colored permutation graphs as complete graphs that are the edge-disjoint union of "classical" permutation graphs. We show that a graph $G=(V,E)$ is a complete edge-colored permutation graph if and only if each monochromatic subgraph of $G$ is a "classical" permutation graph and $G$ does not contain a triangle with~$3$ different colors. Using the modular decomposition as a framework we demonstrate that complete edge-colored permutation graphs are characterized in terms of their strong prime modules, which induce also complete edge-colored permutation graphs. This leads to an $\mathcal{O}(|V|^2)$-time recognition algorithm. We show, moreover, that complete edge-colored permutation graphs form a superclass of so-called symbolic ultrametrics and that the coloring of such graphs is always a Gallai coloring.

math.CO↗

arXiv2020

Hierarchical and Modularly-Minimal Vertex Colorings

Cographs are exactly the hereditarily well-colored graphs, i.e., the graphs for which a greedy vertex coloring of every induced subgraph uses only the minimally necessary number of colors $χ(G)$. We show that greedy colorings are a special case of the more general hierarchical vertex colorings, which recently were introduced in phylogenetic combinatorics. Replacing cotrees by modular decomposition trees generalizes the concept of hierarchical colorings to arbitrary graphs. We show that every graph has a modularly-minimal coloring $σ$ satisfying $|σ(M)|=χ(M)$ for every strong module $M$ of $G$. This, in particular, shows that modularly-minimal colorings provide a useful device to design efficient coloring algorithms for certain hereditary graph classes. For cographs, the hierarchical colorings coincide with the modularly-minimal coloring. As a by-product, we obtain a simple linear-time algorithm to compute a modularly-minimal coloring of $P_4$-sparse graphs.

math.CO↗

arXiv2020

Convexity deficit of benzenoids

In 2012, a family of benzenoids was introduced by Cruz, Gutman, and Rada, which they called convex benzenoids. In this paper we introduce the convexity deficit, a new topological index intended for benzenoids and, more generally, fusenes. This index measures by how much a given fusene departs from convexity. It is defined in terms of the boundary-edges code. In particular, convex benzenoids are exactly the benzenoids having convexity deficit equal to 0. Quasi-convex benzenoids form the family of non-convex benzenoids that are closest to convex, i.e., they have convexity deficit equal to 1. Finally, we investigate convexity deficit of several important families of benzenoids.

math.CO↗

arXiv2020

Generalized Fitch Graphs II: Sets of Binary Relations that are explained by Edge-labeled Trees

Fitch graphs $G=(X,E)$ are digraphs that are explained by $\{\emptyset, 1\}$-edge-labeled rooted trees $T$ with leaf set $X$: there is an arc $(x,y) \in E$ if and only if the unique path in $T$ that connects the last common ancestor $\mathrm{lca}(x,y)$ of $x$ and $y$ with $y$ contains at least one edge with label "1". In practice, Fitch graphs represent xenology relations, i.e., pairs of genes $x$ and $y$ for which a horizontal gene transfer happened along the path from $\mathrm{lca}(x,y)$ to $y$. In this contribution, we generalize the concept of Fitch graphs and consider trees $T$ that are equipped with edge-labeling $λ: E\to \mathcal{P}(M)$ that assigns to each edge a subset $M'\subseteq M$ of colors. Given such a tree, we can derive a map $\varepsilon_{(T,λ)}$ (or equivalently a set of not necessarily disjoint binary relations), such that $i\in \varepsilon_{(T,λ)}(x,y)$ (or equivalently $(x,y)\in R_i$) with $x,y\in X$, if and only if there is at least one edge with color $i$ from $\mathrm{lca}(x,y)$ to $y$. The central question considered here: Is a given map $\varepsilon$ a Fitch map, i.e., is there there an edge-labeled tree $(T,λ)$ with $\varepsilon_{(T,λ)} = \varepsilon$, and thus explains $\varepsilon$? Here, we provide a characterization of Fitch maps in terms of certain neighborhoods and forbidden submaps. Further restrictions of Fitch maps are considered. Moreover, we show that the least-resolved tree explaining a Fitch map is unique (up to isomorphism). In addition, we provide a polynomial-time algorithm to decide whether $\varepsilon$ is a Fitch map and, in the affirmative case, to construct the (up to isomorphism) unique least-resolved tree $(T^*,λ^*)$ that explains $\varepsilon$.

cs.DM↗

arXiv2020

Superbubbles as an Empirical Characteristic of Directed Networks

Superbubbles are acyclic induced subgraphs of a digraph with single entrance and exit that naturally arise in the context of genome assembly and the analysis of genome alignments in computational biology. These structures can be computed in linear time and are confined to non-symmetric digraphs. We demonstrate empirically that graph parameters derived from superbubbles provide a convenient means of distinguishing different classes of real-world graphical models, while being largely unrelated to simple, commonly used parameters.

cs.SI↗

arXiv2020

From Best Hits to Best Matches

Many of the commonly used methods for orthology detection start from mutually most similar pairs of genes (reciprocal best hits) as an approximation for evolutionary most closely related pairs of genes (reciprocal best matches). This approximation of best matches by best hits becomes exact for ultrametric dissimilarities, i.e., under the Molecular Clock Hypothesis. It fails, however, whenever there are large lineage specific rate variations among paralogous genes. In practice, this introduces a high level of noise into the input data for best-hit-based orthology detection methods. If additive distances between genes are known, then evolutionary most closely related pairs can be identified by considering certain quartets of genes provided that in each quartet the outgroup relative to the remaining three genes is known. \emph{A priori} knowledge of underlying species phylogeny greatly facilitates the identification of the required outgroup. Although the workflow remains a heuristic since the correct outgroup cannot be determined reliably in all cases, simulations with lineage specific biases and rate asymmetries show that nearly perfect results can be achieved. In a realistic setting, where distances data have to be estimated from sequence data and hence are noisy, it is still possible to obtain highly accurate sets of best matches. Improvements of tree-free orthology assessment methods can be expected from a combination of the accurate inference of best matches reported here and recent mathematical advances in the understanding of (reciprocal) best match graphs and orthology relations.

q-bio.PE↗

arXiv2019

Best Match Graphs and Reconciliation of Gene Trees with Species Trees

A wide variety of problems in computational biology, most notably the assessment of orthology, are solved with the help of reciprocal best matches. Using an evolutionary definition of best matches that captures the intuition behind the concept we clarify rigorously the relationships between reciprocal best matches, orthology, and evolutionary events under the assumption of duplication/loss scenarios. We show that the orthology graph is a subgraph of the reciprocal best match graph (RBMG). We furthermore give conditions under which an RBMG that is a cograph identifies the correct orthlogy relation. Using computer simulations we find that most false positive orthology assignments can be identified as so-called good quartets -- and thus corrected -- in the absence of horizontal transfer. Horizontal transfer, however, may introduce also false-negative orthology assignments.

q-bio.PE↗

arXiv2019

Cograph Editing: Merging Modules is equivalent to Editing P4's

The modular decomposition of a graph $G=(V,E)$ does not contain prime modules if and only if $G$ is a cograph, that is, if no quadruple of vertices induces a simple connected path $P_4$. The cograph editing problem consists in inserting into and deleting from $G$ a set $F$ of edges so that $H=(V,EΔF)$ is a cograph and $|F|$ is minimum. This NP-hard combinatorial optimization problem has recently found applications, e.g., in the context of phylogenetics. Efficient heuristics are hence of practical importance. The simple characterization of cographs in terms of their modular decomposition suggests that instead of editing $G$ one could operate directly on the modular decomposition. We show here that editing the induced $P_4$s is equivalent to resolving prime modules by means of a suitable defined merge operation on the submodules. Moreover, we characterize so-called module-preserving edit sets and demonstrate that optimal pairwise sequences of module-preserving edit sets exist for every non-cograph. This eventually leads to an exact algorithm for the cograph editing problem as well as fixed-parameter tractable (FPT) results when cograph editing is parameterized by the so-called modular-width. In addition, we provide two heuristics with time complexity $O(|V|^3)$, resp., $O(|V|^2)$.

cs.DM↗

arXiv2019

Reciprocal Best Match Graphs

Reciprocal best matches play an important role in numerous applications in computational biology, in particular as the basis of many widely used tools for orthology assessment. Nevertheless, very little is known about their mathematical structure. Here, we investigate the structure of reciprocal best match graphs (RBMGs). In order to abstract from the details of measuring distances, we define reciprocal best matches here as pairwise most closely related leaves in a gene tree, arguing that conceptually this is the notion that is pragmatically approximated by distance- or similarity-based heuristics. We start by showing that a graph $G$ is an RBMG if and only if its quotient graph w.r.t.\ a certain thinness relation is an RBMG. Furthermore, it is necessary and sufficient that all connected components of $G$ are RBMGs. The main result of this contribution is a complete characterization of RBMGs with 3 colors/species that can be checked in polynomial time. For 3 colors, there are three distinct classes of trees that are related to the structure of the phylogenetic trees explaining them. We derive an approach to recognize RBMGs with an arbitrary number of colors; it remains open however, whether a polynomial-time for RBMG recognition exists. In addition, we show that RBMGs that at the same time are cographs (co-RBMGs) can be recognized in polynomial time. Co-RBMGs are characterized in terms of hierarchically colored cographs, a particular class of vertex colored cographs that is introduced here. The (least resolved) trees that explain co-RBMGs can be constructed in polynomial time.

q-bio.PE↗

arXiv2019

Complexity of Modification Problems for Reciprocal Best Match Graphs

Reciprocal best match graphs (RBMGs) are vertex colored graphs whose vertices represent genes and the colors the species where the genes reside. Edges identify pairs of genes that are most closely related with respect to an underlying evolutionary tree. In practical applications this tree is unknown and the edges of the RBMGs are inferred by quantifying sequence similarity. Due to noise in the data, these empirically determined graphs in general violate the condition of being a ``biologically feasible'' RBMG. Therefore, it is of practical interest in computational biology to correct the initial estimate. Here we consider deletion (remove at most $k$ edges) and editing (add or delete at most $k$ edges) problems. We show that the decision version of the deletion and editing problem to obtain RBMGs from vertex colored graphs is NP-hard. Using known results for the so-called bicluster editing, we show that the RBMG editing problem for $2$-colored graphs is fixed-parameter tractable. A restricted class of RBMGs appears in the context of orthology detection. These are cographs with a specific type of vertex coloring known as hierarchical coloring. We show that the decision problem of modifying a vertex-colored graph (either by edge-deletion or editing) into an RBMG with cograph structure or, equivalently, to an hierarchically colored cograph is NP-complete.

cs.CC↗

arXiv2018

Patterning the insect eye: from stochastic to deterministic mechanisms

While most processes in biology are highly deterministic, stochastic mechanisms are sometimes used to increase cellular diversity, such as in the specification of sensory receptors. In the human and Drosophila eye, photoreceptors sensitive to various wavelengths of light are distributed randomly across the retina. Mechanisms that underlie stochastic cell fate specification have been analysed in detail in the Drosophila retina. In contrast, the retinas of another group of dipteran flies exhibit highly ordered patterns. Species in the Dolichopodidae, the "long-legged" flies, have regular alternating columns of two types of ommatidia (unit eyes), each producing corneal lenses of different colours. Individual flies sometimes exhibit perturbations of this orderly pattern, with "mistakes" producing changes in pattern that can propagate across the entire eye, suggesting that the underlying developmental mechanisms follow local, cellular-automaton-like rules. We hypothesize that the regulatory circuitry patterning the eye is largely conserved among flies such that the difference between the Drosophila and Dolichopodidae eyes should be explicable in terms of relative interaction strengths, rather than requiring a rewiring of the regulatory network. We present a simple stochastic model which, among its other predictions, is capable of explaining both the random Drosophila eye and the ordered, striped pattern of Dolichopodidae.

q-bio.CB↗

arXiv2018

Forman-Ricci Curvature for Hypergraphs

In contrast to graph-based models for complex networks, hypergraphs are more general structures going beyond binary relations of graphs. For graphs, statistics gauging different aspects of their structures have been devised and there is undergoing research for devising them for hypergraphs. Forman-Ricci curvature is a statistics for graphs, which is based on Riemannian geometry, and that stresses the relational character of vertices in a network through the analysis of edges rather than vertices. In spite of the different applications of this curvature, it has not yet been formulated for hypergraphs. Here we devise the Forman-Ricci curvature for directed and undirected hypergraphs, where the curvature for graphs is a particular case. We report its upper and lower bounds and the respective bounds for the graph case. The curvature quantifies the trade-off between hyperedge(arc) size and the degree of participation of hyperedge(arc) vertices in other hyperedges(arcs). We calculated the curvature for two large networks: Wikipedia vote network and \emph{Escherichia coli} metabolic network. In the first case the curvature is ruled by hyperedge size, while in the second by hyperedge degree. We found that the number of users involved in Wikipedia elections goes hand-in-hand with the participation of experienced users. The curvature values of the metabolic network allowed detecting redundant and bottle neck reactions. It is found that ADP phosphorilation is the metabolic bottle neck reaction but that the reverse reaction is not that central for the metabolism.

cs.DM↗

arXiv2018

Alignments as Compositional Structures

Alignments, i.e., position-wise comparisons of two or more strings or ordered lists are of utmost practical importance in computational biology and a host of other fields, including historical linguistics and emerging areas of research in the Digital Humanities. The problem is well-known to be computationally hard as soon as the number of input strings is not bounded. Due to its prac- tical importance, a huge number of heuristics have been devised, which have proved very successful in a wide range of applications. Alignments nevertheless have received hardly any attention as formal, mathematical structures. Here, we focus on the compositional aspects of alignments, which underlie most algo- rithmic approaches to computing alignments. We also show that the concepts naturally generalize to finite partially ordered sets and partial maps between them that in some sense preserve the partial orders.

math.CO↗

arXiv2018

Cover-Encodings of Fitness Landscapes

The traditional way of tackling discrete optimization problems is by using local search on suitably defined cost or fitness landscapes. Such approaches are however limited by the slowing down that occurs when the local minima that are a feature of the typically rugged landscapes encountered arrest the progress of the search process. Another way of tackling optimization problems is by the use of heuristic approximations to estimate a global cost minimum. Here we present a combination of these two approaches by using cover-encoding maps which map processes from a larger search space to subsets of the original search space. The key idea is to construct cover-encoding maps with the help of suitable heuristics that single out near-optimal solutions and result in landscapes on the larger search space that no longer exhibit trapping local minima. We present cover-encoding maps for the problems of the traveling salesman, number partitioning, maximum matching and maximum clique; the practical feasibility of our method is demonstrated by simulations of adaptive walks on the corresponding encoded landscapes which find the global minima for these problems.

cond-mat.dis-nn↗

arXiv2018

Reconstructing Gene Trees From Fitch's Xenology Relation

Two genes are xenologs in the sense of Fitch if they are separated by at least one horizontal gene transfer event. Horizonal gene transfer is asymmetric in the sense that the transferred copy is distinguished from the one that remains within the ancestral lineage. Hence xenology is more precisely thought of as a non-symmetric relation: $y$ is xenologous to $x$ if $y$ has been horizontally transferred at least once since it diverged from the least common ancestor of $x$ and $y$. We show that xenology relations are characterized by a small set of forbidden induced subgraphs on three vertices. Furthermore, each xenology relation can be derived from a unique least-resolved edge-labeled phylogenetic tree. We provide a linear-time algorithm for the recognition of xenology relations and for the construction of its least-resolved edge-labeled phylogenetic tree. The fact that being a xenology relation is a heritable graph property, finally has far-reaching consequences on approximation problems associated with xenology relations.

cs.DM↗

arXiv2017

Topological Representation of the Transit Sets of k-Point Crossover Operators

$k$-point crossover operators and their recombination sets are studied from different perspectives. We show that transit functions of $k$-point crossover generate, for all $k>1$, the same convexity as the interval function of the underlying graph. This settles in the negative an open problem by Mulder about whether the geodesic convexity of a connected graph $G$ is uniquely determined by its interval function $I$. The conjecture of Gitchoff and Wagner that for each transit set $R_k(x,y)$ distinct from a hypercube there is a unique pair of parents from which it is generated is settled affirmatively. Along the way we characterize transit functions whose underlying graphs are Hamming graphs, and those with underlying partial cube graphs. For general values of $k$ it is shown that the transit sets of $k$-point crossover operators are the subsets with maximal Vapnik-Chervonenkis dimension. Moreover, the transit sets of $k$-point crossover on binary strings form topes of uniform oriented matroid of VC-dimension $k+1$. The Topological Representation Theorem for oriented matroids therefore implies that $k$-point crossover operators can be represented by pseudosphere arrangements. This provides the tools necessary to study the special case $k=2$ in detail.

math.CO↗

arXiv2017

Phylogenomics with Paralogs

Phylogenomics heavily relies on well-curated sequence data sets that consist, for each gene, exclusively of 1:1-orthologous. Paralogs are treated as a dangerous nuisance that has to be detected and removed. We show here that this severe restriction of the data sets is not necessary. Building upon recent advances in mathematical phylogenetics we demonstrate that gene duplications convey meaningful phylogenetic information and allow the inference of plausible phylogenetic trees, provided orthologs and paralogs can be distinguished with a degree of certainty. Starting from tree-free estimates of orthology, cograph editing can sufficiently reduce the noise in order to find correct event-annotated gene trees. The information of gene trees can then directly be translated into constraints on the species trees. While the resolution is very poor for individual gene families, we show that genome-wide data sets are sufficient to generate fully resolved phylogenetic trees, even in the presence of horizontal gene transfer. We demonstrate that the distribution of paralogs in large gene families contains in itself sufficient phylogenetic signal to infer fully resolved species phylogenies. This source of phylogenetic information is independent of information contained in orthologous sequences and is resilient against horizontal gene transfer. An important consequence is that phylogenomics data sets need not be restricted to 1:1 orthologs.

cs.DM↗

arXiv2017

Chemical Transformation Motifs - Modelling Pathways as Integer Hyperflows

We present an elaborate framework for formally modelling pathways in chemical reaction networks on a mechanistic level. Networks are modelled mathematically as directed multi-hypergraphs, with vertices corresponding to molecules and hyperedges to reactions. Pathways are modelled as integer hyperflows and we expand the network model by detailed routing constraints. In contrast to the more traditional approaches like Flux Balance Analysis or Elementary Mode analysis we insist on integer-valued flows. While this choice makes it necessary to solve possibly hard integer linear programs, it has the advantage that more detailed mechanistic questions can be formulated. It is thus possible to query networks for general transformation motifs, and to automatically enumerate optimal and near-optimal pathways. Similarities and differences between our work and traditional approaches in metabolic network analysis are discussed in detail. To demonstrate the applicability of the mathematical framework to real-life problems we first explore the design space of possible non-oxidative glycolysis pathways and show that recent manually designed pathways can be further optimised. We then use a model of sugar chemistry to investigate pathways in the autocatalytic formose process. A graph transformation-based approach is used to automatically generate the reaction networks of interest.

q-bio.MN↗