An Efficient generic algorithm for the generation of unlabelled cycles

In this report we combine two recent generation algorithms to obtain a new algorithm for the generation of unlabelled cycles. Sawada's algorithm lists all k-ary unlabelled cycles with fixed content, that is, the number of occurences of each symbol is fixed and given a priori. The other algorithm, by the authors, generates all multisets of objects with given total size n from any admissible unlabelled class A. By admissible we mean that the class can be specificied using atomic classes, disjoints unions, products, sequences, (multi)sets, etc. The resulting algorithm, which is the main contribution of this paper, generates all cycles of objects with given total size n from any admissible class A. Given the generic nature of the algorithm, it is suitable for inclusion in combinatorial libraries and for rapid prototyping. The new algorithm incurs constant amortized time per generated cycle, the constant only depending in the class A to which the objects in the cycle belong.Postprint (published version

Multi-dimensional Boltzmann Sampling of Languages

This paper addresses the uniform random generation of words from a context-free language (over an alphabet of size $k$), while constraining every letter to a targeted frequency of occurrence. Our approach consists in a multidimensional extension of Boltzmann samplers \cite{Duchon2004}. We show that, under mostly \emph{strong-connectivity} hypotheses, our samplers return a word of size in $[(1-\varepsilon)n, (1+\varepsilon)n]$ and exact frequency in $\mathcal{O}(n^{1+k/2})$ expected time. Moreover, if we accept tolerance intervals of width in $\Omega(\sqrt{n})$ for the number of occurrences of each letters, our samplers perform an approximate-size generation of words in expected $\mathcal{O}(n)$ time. We illustrate these techniques on the generation of Tetris tessellations with uniform statistics in the different types of tetraminoes.Comment: 12p

Polynomial tuning of multiparametric combinatorial samplers

Boltzmann samplers and the recursive method are prominent algorithmic frameworks for the approximate-size and exact-size random generation of large combinatorial structures, such as maps, tilings, RNA sequences or various tree-like structures. In their multiparametric variants, these samplers allow to control the profile of expected values corresponding to multiple combinatorial parameters. One can control, for instance, the number of leaves, profile of node degrees in trees or the number of certain subpatterns in strings. However, such a flexible control requires an additional non-trivial tuning procedure. In this paper, we propose an efficient polynomial-time, with respect to the number of tuned parameters, tuning algorithm based on convex optimisation techniques. Finally, we illustrate the efficiency of our approach using several applications of rational, algebraic and P\'olya structures including polyomino tilings with prescribed tile frequencies, planar trees with a given specific node degree distribution, and weighted partitions.Comment: Extended abstract, accepted to ANALCO2018. 20 pages, 6 figures, colours. Implementation and examples are available at [1] https://github.com/maciej-bendkowski/boltzmann-brain [2] https://github.com/maciej-bendkowski/multiparametric-combinatorial-sampler

Chemoinformatics Research at the University of Sheffield: A History and Citation Analysis

This paper reviews the work of the Chemoinformatics Research Group in the Department of Information Studies at the University of Sheffield, focusing particularly on the work carried out in the period 1985-2002. Four major research areas are discussed, these involving the development of methods for: substructure searching in databases of three-dimensional structures, including both rigid and flexible molecules; the representation and searching of the Markush structures that occur in chemical patents; similarity searching in databases of both two-dimensional and three-dimensional structures; and compound selection and the design of combinatorial libraries. An analysis of citations to 321 publications from the Group shows that it attracted a total of 3725 residual citations during the period 1980-2002. These citations appeared in 411 different journals, and involved 910 different citing organizations from 54 different countries, thus demonstrating the widespread impact of the Group's work

Optimal Discrete Uniform Generation from Coin Flips, and Applications

This article introduces an algorithm to draw random discrete uniform variables within a given range of size n from a source of random bits. The algorithm aims to be simple to implement and optimal both with regards to the amount of random bits consumed, and from a computational perspective---allowing for faster and more efficient Monte-Carlo simulations in computational physics and biology. I also provide a detailed analysis of the number of bits that are spent per variate, and offer some extensions and applications, in particular to the optimal random generation of permutations.Comment: first draft, 22 pages, 5 figures, C code implementation of algorith