The monotonicity of f-vectors of random polytopes

Let K be a compact convex body in Rd, let Kn be the convex hull of n points chosen uniformly and independently in K, and let fi(Kn) denote the number of i-dimensional faces of Kn. We show that for planar convex sets, E(f0(Kn)) is increasing in n. In dimension d>=3 we prove that if lim(E((f[d -1](Kn))/(An^c)->1 when n->infinity for some constants A and c > 0 then the function E(f[d-1](Kn)) is increasing for n large enough. In particular, the number of facets of the convex hull of n random points distributed uniformly and independently in a smooth compact convex body is asymptotically increasing. Our proof relies on a random sampling argument

Random Sampling in Computational Algebra: Helly Numbers and Violator Spaces

This paper transfers a randomized algorithm, originally used in geometric optimization, to computational problems in commutative algebra. We show that Clarkson's sampling algorithm can be applied to two problems in computational algebra: solving large-scale polynomial systems and finding small generating sets of graded ideals. The cornerstone of our work is showing that the theory of violator spaces of G\"artner et al.\ applies to polynomial ideal problems. To show this, one utilizes a Helly-type result for algebraic varieties. The resulting algorithms have expected runtime linear in the number of input polynomials, making the ideas interesting for handling systems with very large numbers of polynomials, but whose rank in the vector space of polynomials is small (e.g., when the number of variables and degree is constant).Comment: Minor edits, added two references; results unchange

Planar Visibility: Testing and Counting

In this paper we consider query versions of visibility testing and visibility counting. Let $S$ be a set of $n$ disjoint line segments in $\R^2$ and let $s$ be an element of $S$. Visibility testing is to preprocess $S$ so that we can quickly determine if $s$ is visible from a query point $q$. Visibility counting involves preprocessing $S$ so that one can quickly estimate the number of segments in $S$ visible from a query point $q$. We present several data structures for the two query problems. The structures build upon a result by O'Rourke and Suri (1984) who showed that the subset, $V_S(s)$, of $\R^2$ that is weakly visible from a segment $s$ can be represented as the union of a set, $C_S(s)$, of $O(n^2)$ triangles, even though the complexity of $V_S(s)$ can be $\Omega(n^4)$. We define a variant of their covering, give efficient output-sensitive algorithms for computing it, and prove additional properties needed to obtain approximation bounds. Some of our bounds rely on a new combinatorial result that relates the number of segments of $S$ visible from a point $p$ to the number of triangles in $\bigcup_{s\in S} C_S(s)$ that contain $p$.Comment: 22 page

First-principles molecular structure search with a genetic algorithm

The identification of low-energy conformers for a given molecule is a fundamental problem in computational chemistry and cheminformatics. We assess here a conformer search that employs a genetic algorithm for sampling the low-energy segment of the conformation space of molecules. The algorithm is designed to work with first-principles methods, facilitated by the incorporation of local optimization and blacklisting conformers to prevent repeated evaluations of very similar solutions. The aim of the search is not only to find the global minimum, but to predict all conformers within an energy window above the global minimum. The performance of the search strategy is: (i) evaluated for a reference data set extracted from a database with amino acid dipeptide conformers obtained by an extensive combined force field and first-principles search and (ii) compared to the performance of a systematic search and a random conformer generator for the example of a drug-like ligand with 43 atoms, 8 rotatable bonds and 1 cis/trans bond