相关论文: Abstraction-Based Segmental Simulation of Chemical…
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…
Analysis of large continuous-time stochastic systems is a computationally intensive task. In this work we focus on population models arising from chemical reaction networks (CRNs), which play a fundamental role in analysis and design of…
Computational techniques are required for narrowing down the vast space of possibilities to plausible prebiotic scenarios, since precise information on the molecular composition, the dominant reaction chemistry, and the conditions for that…
Molecular circuits capable of autonomous learning could unlock novel applications in fields such as bioengineering and synthetic biology. To this end, existing chemical implementations of neural computing have mainly relied on emulating…
Reaction systems are a computational model inspired by the bio-chemical reactions that happen inside biological cells. They have been and currently are studied for their many nice theoretical properties. They are also a useful modeling tool…
Abstraction or substitution and aggregation are the most widely used simulation model simplification operations. Abstraction involves replacing subsystems within a discrete-event simulation (DES) with one or more quantities - typically…
The construction of a reaction network containing all relevant intermediates and elementary reactions is necessary for the accurate description of chemical processes. In the case of a complex chemical reaction (involving, for instance, many…
We construct compositional continuous approximations for an interconnection of infinitely many discrete-time switched systems. An approximation (known as abstraction) is itself a continuous-space system, which can be used as a replacement…
Stochastic simulation is a widely used method for estimating quantities in models of chemical reaction networks where uncertainty plays a crucial role. However, reducing the statistical uncertainty of the corresponding estimators requires…
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.…
Previous approaches to constructing abstractions for control systems rely on geometric conditions or, in the case of an interconnected control system, a condition on the interconnection topology. Since these conditions are not always…
Motivation: A Chemical Reaction Network (CRN) is a set of chemical reactions, which can be very complex and difficult to analyze. Indeed, dynamical properties of CRNs can be described by a set of non-linear differential equations that…
We study the opportunities for parallelism for the simulation of surface reactions. We introduce the concept of a partition and we give new simulation methods based on Cellular Automaton using partitions. We elaborate on the advantages and…
In this paper, we develop a compositional scheme for the construction of continuous approximations for interconnections of infinitely many discrete-time switched systems. An approximation (also known as abstraction) is itself a…
A key question that arises in rigorous analysis of cyberphysical systems under attack involves establishing whether or not the attacked system deviates significantly from the ideal allowed behavior. This is the problem of deciding whether…
Modern computational chemistry has reached a stage at which massive exploration into chemical reaction space with unprecedented resolution with respect to the number of potentially relevant molecular structures has become possible. Various…
At the intersection of dynamical systems, control theory, and formal methods lies the construction of symbolic abstractions: these typically represent simpler, finite-state models whose behavior mimics that of an underlying concrete system…
In this paper we focus on Internet-based simulation, a form of distributed simulation in which a set of execution units that are physically located around the globe work together to run a simulation model. This setup is very challenging…
Whereas distributed computing research has been very successful in exploring the solvability/impossibility border of distributed computing problems like consensus in representative classes of computing models with respect to model…
Reaction networks in the bulk and on surfaces are widespread in physical, chemical and biological systems. In macroscopic systems, which include large populations of reactive species, stochastic fluctuations are negligible and the reaction…