相关论文: Artificial chemistry experiments with chemlambda, …

Enumerating chemical graphs satisfying given constraints is a fundamental problem in mathematical and computational chemistry, and plays an essential part in a recently proposed framework for the inverse QSAR/QSPR. In this paper,…

Quantum control is an important logical primitive of quantum computing programs, and an important concept for equational reasoning in quantum graphical calculi. We show that controlled diagrams in the ZXW-calculus admit rich algebraic…

On the topic of probabilistic rewriting, there are several works studying both termination and confluence of different systems. While working with a lambda calculus modelling quantum computation, we found a system with probabilistic…

We tackle the problem of simultaneous transformations of networks represented as graphs. Roughly speaking, one may distinguish two kinds of simultaneous or parallel rewrite relations over complex structures such as graphs: (i) those which…

We lay the foundation for a quantum algorithmic framework to analyse fixed-structure chemical reaction networks (CRNs) using quantum random walks (QRWs) via electrical circuit theory. We model perturbations to CRNs, such as, species…

Quantum annealing is a proposed combinatorial optimization technique meant to exploit quantum mechanical effects such as tunneling and entanglement. Real-world quantum annealing-based solvers require a combination of annealing and classical…

We explore the effectiveness and reliability of an artificial intelligence (AI)-based grading system for a handwritten general chemistry exam, comparing AI-assigned scores to human grading across various types of questions. Exam pages and…

The large-scale properties of chemical reaction systems, such as the metabolism, can be studied with graph-based methods. To do this, one needs to reduce the information -- lists of chemical reactions -- available in databases. Even for the…

We have created a knowledge graph based on major data sources used in ecotoxicological risk assessment. We have applied this knowledge graph to an important task in risk assessment, namely chemical effect prediction. We have evaluated nine…

Quantum graphs are commonly used as models of complex quantum systems, for example molecules, networks of wires, and states of condensed matter. We consider quantum statistics for indistinguishable spinless particles on a graph,…

Random graph models have been instrumental in characterizing complex networks, but chemical reaction networks (CRNs) are better represented as hypergraphs. Traditional models of random CRNs often reduce CRNs to bipartite graphs,…

We show that any two Hadamard graphs on the same number of vertices are quantum isomorphic. This follows from a more general recipe for showing quantum isomorphism of graphs arising from certain association schemes. The main result is built…

The linear-algebraic lambda-calculus and the algebraic lambda-calculus are untyped lambda-calculi extended with arbitrary linear combinations of terms. The former presents the axioms of linear algebra in the form of a rewrite system, while…

The unusual electronic properties of graphene, which are a direct consequence of its two-dimensional (2D) honeycomb lattice, have attracted a great deal of attention in recent years. Creation of artificial lattices that recreate graphene's…

The aim of this work is to make available to the community a large collection of mass-action reaction networks of a given size for further research. The set is limited to what can be computed on a modern multi-core desktop in reasonable…

Egel is an untyped eager combinator toy language. Its primary purpose is to showcase an abstract graph-rewriting semantics allowing a robust memory-safe construction in C++. Though graph rewriters are normally implemented by elaborate…

Counting the number of isomers of a chemical molecule is one of the formative problems of graph theory. However, recent progress has been slow, and the problem has largely been ignored in modern network science. Here we provide an…

Chemical graphs are simple undirected connected graphs, where vertices represent atoms in a molecule and edges represent chemical bonds. A degree-based topological index is a molecular descriptor used to study specific physicochemical…

It is well known that Drug Design is often a costly process both in terms of time and economic effort. While good Quantitative Structure-Activity Relationship models (QSAR) can help predicting molecular properties without the need to…

In this work, we explore graph partitioning (GP) using quantum annealing on the D-Wave 2X machine. Motivated by a recently proposed graph-based electronic structure theory applied to quantum molecular dynamics (QMD) simulations, graph…