相关论文: Artificial chemistry experiments with chemlambda, …
Traditionally, theory and practice of Cognitive Control are linked via literature reviews by human domain experts. This approach, however, is inadequate to track the ever-growing literature. It may also be biased, and yield redundancies and…
Quantum computer provides new opportunities for quantum chemistry. In this article, we present a versatile, extensible, and efficient software package, named Q$^2$Chemistry, for developing quantum algorithms and quantum inspired classical…
With the availability of extensive databases of inorganic materials, data-driven approaches leveraging machine learning have gained prominence in materials science research. In this study, we propose an innovative adaptation of data-driven…
We construct a new quantum algorithm for the graph collision problem; that is, the problem of deciding whether the set of marked vertices contains a pair of adjacent vertices in a known graph G. The query complexity of our algorithm is…
chemSKI with tokens is a confluent graph rewrite system where all rewrites are local, which moreover can be used to do SKI calculus reductions. The graph rewrites of chemSKI are made conservative by the use of tokens. We thus achieve…
Chemputation reframes synthesis as the programmable execution of reaction code on a universally re-configurable hardware graph. Here we prove that a chemputer equipped with a finite, but extensible, set of reagents, catalysts and process…
Automated and high-throughput quantum chemical investigations into chemical processes have become feasible in great detail and broad scope. This results in an increase in complexity of the tasks and in the amount of generated data. An…
Graph structures are ubiquitous throughout the natural sciences. Here we consider graph-structured quantum data and describe how to carry out its quantum machine learning via quantum neural networks. In particular, we consider training data…
Biological systems and processes are networks of complex nonlinear regulatory interactions between nucleic acids, proteins, and metabolites. A natural way in which to represent these interaction networks is through the use of a graph. In…
Pyrene-functional PMMAs were prepared via ATRP-controlled polymerization and click reaction, as efficient dispersing agents for the exfoliation of few-layered graphene sheets (GS) in easily processable low boiling point chloroform. In…
An explanatory model for the emergence of evolvable units must display emerging structures that (1) preserve themselves in time (2) self-reproduce and (3) tolerate a certain amount of variation when reproducing. To tackle this challenge,…
For the investigation of chemical reaction networks, the efficient and accurate determination of all relevant intermediates and elementary reactions is mandatory. The complexity of such a network may grow rapidly, in particular if reactive…
In recent years, the modeling interest has increased significantly from the molecular level to the atomic and quantum scale. The field of computational chemistry plays a significant role in designing computational models for the operation…
Most chemical processes, such as distillation, absorption, extraction, and catalytic reactions, are extremely complex processes that are affected by multiple factors. The relationships between their input variables and output variables are…
The process of genetic recombination can be seen as a chemical reaction network with mass-action kinetics. We review the known results on existence, uniqueness, and global stability of an equilibrium in every compatibility class and for all…
Complex systems of intracellular biochemical reactions have a central role in regulating cell identities and functions. Biochemical reaction systems are typically studied using the language and tools of graph theory. However, graph…
We present three new quantum algorithms in the quantum query model for \textsc{graph-collision} problem: \begin{itemize} \item an algorithm based on tree decomposition that uses $O\left(\sqrt{n}t^{\sfrac{1}{6}}\right)$ queries where $t$ is…
Chemical reaction networks (CRNs) provide a convenient language for modelling a broad variety of biological systems. These models are commonly studied with respect to the time series they generate in deterministic or stochastic simulations.…
Graphs, and graph transformation systems, are used in many areas within Computer Science: to represent data structures and algorithms, to define computation models, as a general modelling tool to study complex systems, etc. Research in term…
Analyzing qualitative behaviors of biochemical reactions using its associated network structure has proven useful in diverse branches of biology. As an extension of our previous work, we introduce a graph-based framework to calculate steady…