Related papers: Calculating Voronoi diagrams using simple chemical…
Shortest paths play an important role in mathematical modeling and image processing. Usually, shortest path problems are formulated on planar graphs that consist of vertices and weighted arcs. In this context, one is interested in finding a…
This note describes a simple method to draw random points such that the cells of the corresponding Voronoi tesselation (approximately) satisfy a desired size distribution, for instance, follow a power law. The method is illustrated and…
Science is rich in abstract concepts that capture complex processes in astonishingly simple ways. A prominent example is the reduction of molecules to simple graphs. This work introduces a design principle for parametrized quantum circuits…
Sampled structure sequences obtained, for instance, from real-time reactivity explorations or first-principles molecular dynamics simulations contain valuable information about chemical reactivity. Eventually, such sequences allow for the…
We study logarithmic Voronoi cells for linear statistical models and partial linear models. The logarithmic Voronoi cells at points on such model are polytopes. To any $d$-dimensional linear model inside the probability simplex…
Bosonic quantum devices offer a novel approach to realize quantum computations, where the quantum two-level system (qubit) is replaced with the quantum (an)harmonic oscillator (qumode) as the fundamental building block of the quantum…
One of the most important and complicated problems in modern industry is to obtaining materials with the required chemical composition, structure and mechanical and physical properties. Solving this problem involves great deal of time and…
Turbulent reacting flows occur in a variety of engineering applications such as chemical reactors and power generating equipment (gas turbines and internal combustion engines). Turbulent reacting flows are characterized by two main…
Sensitivity analysis of biochemical reactions aims at quantifying the dependence of the reaction dynamics on the reaction rates. The computation of the parameter sensitivities, however, poses many computational challenges when taking…
A new approach to the generation of random sequences and two dimensional random patterns is proposed in this paper in which random sequences are generated by making use of either Delaunay triangulation or Voronoi diagrams drawn from random…
In a crowd, individuals make different motion choices such as "moving to destination", "following another pedestrian", and "making a detour". For the sake of convenience, the three direction choices are respectively called destination…
We detail the application of bounding volume hierarchies to accelerate second-virial evaluations for arbitrary complex particles interacting through hard and soft finite-range potentials. This procedure, based on the construction of…
The manuscript describes fast and scalable architectures and associated algorithms for computing convolutions and cross-correlations. The basic idea is to map 2D convolutions and cross-correlations to a collection of 1D convolutions and…
Polycrystal microstructures, with their distinct physical, chemical, structural and topological entities, play an important role in determining the effective properties of materials. Particularly for computational studies, the well-known…
We study the problem of decomposing a volume bounded by a smooth surface into a collection of Voronoi cells. Unlike the dual problem of conforming Delaunay meshing, a principled solution to this problem for generic smooth surfaces remained…
The automatic analysis of chemical literature has immense potential to accelerate the discovery of new materials and drugs. Much of the critical information in patent documents and scientific articles is contained in figures, depicting the…
We present a vector-based method to balance chemical reactions. The algorithm builds candidates in a deterministic way, removes duplicates, and always prints coefficients in the lowest whole-number form. For redox cases, electrons and…
Chemical reaction network is an important method for modeling and exploring complex biological processes, bio-chemical interactions and the behavior of different dynamics in system biology. But, formulating such reaction kinetics takes…
Increasing the efficiency of materials design and discovery remains a significant challenge, especially given the prohibitively large size of chemical compound space. The use of a chemically transferable coarse-grained model enables…
Graph transformation approaches have been successfully used to analyse and design chemical and biological systems. Here we build on top of a DPO framework, in which molecules are modelled as typed attributed graphs and chemical reactions…