相关论文: Cayley Graphs of Semigroups Applied to Atom Tracki…
Identifying the chemical structure from a graphical representation, or image, of a molecule is a challenging pattern recognition task that would greatly benefit drug development. Yet, existing methods for chemical structure recognition do…
In molecular systems, the ultrafast motion of electrons initiates the process of chemical change. Tracking this electronic motion across molecules requires coupling attosecond time resolution to atomic-scale spatial sensitivity. In this…
Understanding the driving forces behind the nucleation of different polymorphs is of great importance for material sciences and the pharmaceutical industry. This includes understanding the reaction coordinate that governs the nucleation…
We extend previous work on injectivity in chemical reaction networks to general interaction networks. Matrix- and graph-theoretic conditions for injectivity of these systems are presented. A particular signed, directed, labelled, bipartite…
Prediction of complete step-by-step chemical reaction mechanisms (CRMs) remains a major challenge. Whereas the traditional approaches in CRM tasks rely on expert-driven experiments or costly quantum chemical computations, contemporary deep…
Formal methods have enabled breakthroughs in many fields, such as in hardware verification, machine learning and biological systems. The key object of interest in systems biology, synthetic biology, and molecular programming is chemical…
Understanding the dynamical processes that govern the performance of functional materials is essential for the design of next generation materials to tackle global energy and environmental challenges. Many of these processes involve the…
Graph-based reaction systems were recently introduced as a generalization of the intensely studied set-based reaction systems. They deal with simple edge-labeled directed graphs, and dynamic semantics of graph-based reaction systems is…
The ability to manipulate single atoms has opened up the door to constructing interesting and useful quantum structures from the ground up. On the one hand, nanoscale arrangements of magnetic atoms are at the heart of future quantum…
The purpose of this review is to introduce the reader to graph kernels and the corresponding literature, with an emphasis on those with direct application to chemoinformatics. Graph kernels are functions that allow for the inference of…
In this paper we introduce a Cayley-type graph for group-subgroup pairs and present some elementary properties of such graphs, including connectedness, their degree and partition structure, and vertex-transitivity. We relate these…
A chemical reaction mechanism (CRM) is a sequence of molecular-level events involving bond-breaking/forming processes, generating transient intermediates along the reaction pathway as reactants transform into products. Understanding such…
In this work, we explore edge direction, transitivity, and connectedness of Cayley graphs of gyrogroups. More specifically, we find conditions for a Cayley graph of a gyrogroup to be undirected, transitive, and connected. We also show a…
We lay the foundation of a circuit theory for chemical reaction networks. Chemical reactions are grouped into chemical modules solely characterized by their current-concentration characteristic, as electrical devices by their…
We discuss experiments to produce and detect atom correlations in a degenerate or nearly degenerate gas of neutral atoms. First we treat the atomic analog of the celebrated Hanbury Brown Twiss experiment, in which atom correlations result…
We address the quantum search of a target node on a cycle graph by means of a quantum walk assisted by continuous measurement and feedback. Unlike previous spatial search approaches, where the oracle is described as a projector on the…
We introduce a new method, rooted in estimation theory, to detect individual atoms in site-resolved images of microtrap arrays, such as optical lattices or optical tweezers arrays. Using labelled test images, we demonstrate drastic…
Rare isotopes are most often studied through nuclear reactions. Nuclear reactions can be used to obtain detailed structure information but also in connection to astrophysics to determine specific capture rates. In order to extract the…
Recently designed biomolecular approaches to build single chain polypeptide polyhedra as molecular origami nanostructures have risen high interest in various double traces of the underlying graphs of these polyhedra. Double traces are walks…
The search for pathways that optimize the formation of a particular target molecule in a reaction network is a key problem in many settings, including reactor systems. Chemical reaction networks are mathematically well represented as…