ترغب بنشر مسار تعليمي؟ اضغط هنا

Synthesizing and tuning chemical reaction networks with specified behaviours

235   0   0.0 ( 0 )
 نشر من قبل Niall Murphy
 تاريخ النشر 2015
  مجال البحث الهندسة المعلوماتية
والبحث باللغة English




اسأل ChatGPT حول البحث

We consider how to generate chemical reaction networks (CRNs) from functional specifications. We propose a two-stage approach that combines synthesis by satisfiability modulo theories and Markov chain Monte Carlo based optimisation. First, we identify candidate CRNs that have the possibility to produce correct computations for a given finite set of inputs. We then optimise the reaction rates of each CRN using a combination of stochastic search techniques applied to the chemical master equation, simultaneously improving the of correct behaviour and ruling out spurious solutions. In addition, we use techniques from continuous time Markov chain theory to study the expected termination time for each CRN. We illustrate our approach by identifying CRNs for majority decision-making and division computation, which includes the identification of both known and unknown networks.

قيم البحث

اقرأ أيضاً

116 - Li Lin , Michael Keidar 2021
A new type of material with embedded intelligence, namely intelligent plasma, is introduced. Such new material exhibits programmable chemical pathway networks resembling artificial neural networks. As a Markov process of chemistry, the chemical pathw ay network can be customized and thus the intelligent plasmas can be programmed to make their own decisions to react to the dynamic external and internal conditions. It finally can accomplish complex missions without any external controls from the humans while relying on its preprogrammed chemical network topology before the mission. To that end, only basic data input and readings are required without any external controls during the mission. The approach to if conditions and while loops of the programmable intelligent plasmas are also discussed with examples of applications including automatic workflows, and signal processing.
151 - Matthew D. Johnston 2013
Many biochemical and industrial applications involve complicated networks of simultaneously occurring chemical reactions. Under the assumption of mass action kinetics, the dynamics of these chemical reaction networks are governed by systems of polyno mial ordinary differential equations. The steady states of these mass action systems have been analysed via a variety of techniques, including elementary flux mode analysis, algebraic techniques (e.g. Groebner bases), and deficiency theory. In this paper, we present a novel method for characterizing the steady states of mass action systems. Our method explicitly links a networks capacity to permit a particular class of steady states, called toric steady states, to topological properties of a related network called a translated chemical reaction network. These networks share their reaction stoichiometries with their source network but are permitted to have different complex stoichiometries and different network topologies. We apply the results to examples drawn from the biochemical literature.
We provide a simple framework for the synthesis of quantum circuits based on a numerical optimization algorithm. This algorithm is used in the context of the trapped-ions technology. We derive theoretical lower bounds for the number of quantum gates required to implement any quantum algorithm. Then we present numerical experiments with random quantum operators where we compute the optimal parameters of the circuits and we illustrate the correctness of the theoretical lower bounds. We finally discuss the scalability of the method with the number of qubits.
The concept of the limiting step is extended to the asymptotology of multiscale reaction networks. Complete theory for linear networks with well separated reaction rate constants is developed. We present algorithms for explicit approximations of eige nvalues and eigenvectors of kinetic matrix. Accuracy of estimates is proven. Performance of the algorithms is demonstrated on simple examples. Application of algorithms to nonlinear systems is discussed.
166 - Paolo Elvati , Angela Violi 2014
A variety of natural phenomena comprises a huge number of competing reactions and short-lived intermediates. Any study of such processes requires the discovery and accurate modeling of their underlying reaction network. However, this task is challeng ing due to the complexity in exploring all the possible pathways and the high computational cost in accurately modeling a large number of reactions. Fortunately, very often these processes are dominated by only a limited subset of the networks reaction pathways. In this work we propose a novel computationally inexpensive method to identify and select the key pathways of complex reaction networks, so that high-level ab-initio calculations can be more efficiently targeted at these critical reactions. The method estimates the relative importance of the reaction pathways for given reactants by analyzing the accelerated evolution of hundreds of replicas of the system and detecting products formation. This acceleration-detection method is able to tremendously speed up the reactivity of uni- and bimolecular reactions, without requiring any previous knowledge of products or transition states. Importantly, the method is efficiently iterative, as it can be straightforwardly applied for the most frequently observed products, therefore providing an efficient algorithm to identify the key reactions of extended chemical networks. We verified the validity of our approach on three different systems, including the reactivity of t-decalin with a methyl radical, and in all cases the expected behavior was recovered within statistical error.
التعليقات
جاري جلب التعليقات جاري جلب التعليقات
mircosoft-partner

هل ترغب بارسال اشعارات عن اخر التحديثات في شمرا-اكاديميا