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Due to the wide range of technical applications of actinide elements, a thorough understanding of their electronic structure could complement technological improvements in many different areas. Quantum computing could greatly aid in this…

Chemical reaction networks (CRNs) formally model chemistry in a well-mixed solution. CRNs are widely used to describe information processing occurring in natural cellular regulatory networks, and with upcoming advances in synthetic biology,…

In many scientific fields, there is an interest in understanding the way in which complex chemical networks evolve. The chemical networks which researchers focus upon, have become increasingly complex and this has motivated the development…

Molecular dynamics simulations are a central computational methodology in materials design for relating atomic composition to mechanical properties. However, simulating materials with atomic-level resolution on a macroscopic scale is…

The vast amounts of data used in social, business or traffic networks, biology and other natural sciences are often managed in graph-based data sets, consisting of a few thousand up to billions and trillions of vertices and edges,…

We introduced a methodology to efficiently exploit natural-language expressed biomedical knowledge for repurposing existing drugs towards diseases for which they were not initially intended. Leveraging on developments in Computational…

Graph rewriting is a popular tool for the optimisation and modification of graph expressions in domains such as compilers, machine learning and quantum computing. The underlying data structures are often port graphs - graphs with labels at…

A self-contained graph is an infinite graph which is isomorphic to one of its proper induced subgraphs. In this paper, these graphs are studied by presenting some examples and defining some of their sub-structures such as removable…

We review quantum chaos on graphs. We construct a unitary operator which represents the quantum evolution on the graph and study its spectral and wavefunction statistics. This operator is the analogue of the classical evolution operator on…

Machine learning is becoming an increasingly valuable tool in mathematics, enabling one to identify subtle patterns across collections of examples so vast that they would be impossible for a single researcher to feasibly review and analyze.…

In this work, we present RePlaChem, a software library for reducing detailed large-scale plasma chemical mechanisms to smaller skeletal ones. The library parses a plasma chemical mechanism in the well-established format compatible with the…

The Graph Brain Project is an experiment in how the use of automated mathematical discovery software, databases, large collaboration, and systematic investigation provide a model for how mathematical research might proceed in the future.…

Recently, a quantum algorithm for a fundamentally important task in data mining, association rules mining (ARM), called qARM for short, has been proposed. Notably, qARM achieves significant speedup over its classical counterpart for…

There is a perceived dichotomy between structure-based and descriptor-based molecular representations used for predictive chemistry tasks. Here, we study the performance, generalizability, and interpretability of the recently proposed…

We focus on the algorithm underlying the main result of [A. Mestre, R. Oeckl, Generating loop graphs via Hopf algebra in quantum field theory. J. Math. Phys., 47, 122302, 2006]. This is an algebraic formula to generate all connected graphs…

Graphlet analysis is an approach to network analysis that is particularly popular in bioinformatics. We show how to set up a system of linear equations that relate the orbit counts and can be used in an algorithm that is significantly…

The product replacement algorithm is a practical algorithm to construct random elements of a finite group G. It can be described as a random walk on a graph whose vertices are the generating k-tuples of G (for a fixed k). We show that if G…

Quantum walks have been employed widely to develop new tools for quantum information processing recently. A natural quantum walk dynamics of interacting particles can be used to implement efficiently the universal quantum computation. In…

Defeasible reasoning is the mode of reasoning where conclusions can be overturned by taking into account new evidence. A commonly used method in cognitive science and logic literature is to handcraft argumentation supporting inference…

Recent advances in the creation and modulation of graphene-like systems are introducing a science of "designer Dirac materials". In its original definition, artificial graphene is a man-made nanostructure that consists of identical…