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arXiv:1306.3451 · Advances in Mathematical Physics

Quantum Techniques for Reaction Networks

John C. Baez

Published Nov 1, 2018• 9 citations
arXivHTMLPDF

Abstract

Reaction networks are a general formalism for describing collections of classical entities interacting in a random way. While reaction networks are mainly studied by chemists, they are equivalent to Petri nets, which are used for similar purposes in computer science and biology. As noted by Doi and others, techniques from quantum physics, such as second quantization, can be adapted to apply to such systems. Here we use these techniques to study how the “master equation” describing stochastic time evolution for a reaction network is related to the “rate equation” describing the deterministic evolution of the expected number of particles of each species in the large-number limit. We show that the relation is especially strong when a solution of master equation is a “coherent state”, meaning that the numbers of entities of each kind are described by independent Poisson distributions. Remarkably, in this case the rate equation and master equation give the exact same formula for the time derivative of the expected number of particles of each species.

DOI
10.1155/2018/7676309

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Reaction networks are a general formalism for describing collections of classical entities interacting in a random way. While reaction networks are mainly studied by chemists, they are equivalent to Petri nets, which are used for similar purposes in computer science and biology. As noted by Doi and others, techniques from quantum physics, such as second quantization, can be adapted to apply to such systems. Here we use these techniques to study how the “master equation” describing stochastic time evolution for a reaction network is related to the “rate equation” describing the deterministic evolution of the expected number of particles of each species in the large-number limit. We show that the relation is especially strong when a solution of master equation is a “coherent state”, meaning that the numbers of entities of each kind are described by independent Poisson distributions. Remarkably, in this case the rate equation and master equation give the exact same formula for the time derivative of the expected number of particles of each species.
Some ideas from quantum theory are just beginning to percolate back to classical probability theory. For example, there is a widely used and successful theory of ‘chemical reaction networks’, which describes the interactions of molecules in a stochastic rather than quantum way. Computer science and population biology use the same ideas under a different name: ‘stochastic Petri nets’. But if we look at these theories from the perspective of quantum theory, they turn out to involve creation and annihilation operators, coherent states and other well-known ideas—but in a context where probabilities replace amplitudes. We explain this connection as part of a detailed analogy between quantum mechanics and stochastic mechanics. We use this analogy to present new proofs of two major results in the theory of chemical reaction networks: the deficiency zero theorem and the Anderson–Craciun–Kurtz theorem. We also study the overlap of quantum mechanics and stochastic mechanics, which involves Hamiltonians that can generate either unitary or stochastic time evolution. These Hamiltonians
Some ideas from quantum theory are just beginning to percolate back to classical probability theory. For example, there is a widely used and successful theory of "chemical reaction networks", which describes the interactions of molecules in a stochastic rather than quantum way. Computer science and population biology use the same ideas under a different name: "stochastic Petri nets". But if we look at these theories from the perspective of quantum theory, they turn out to involve creation and annihilation operators, coherent states and other well-known ideas - but in a context where probabilities replace amplitudes. We explain this connection as part of a detailed analogy between quantum mechanics and stochastic mechanics. We use this analogy to present new proofs of two major results in the theory of chemical reaction networks: the deficiency zero theorem and the Anderson-Craciun-Kurtz theorem. We also study the overlap of quantum mechanics and stochastic mechanics, which involves Hamiltonians that can generate either unitary or stochastic time evolution. These Hamiltonians are called "Dirichlet forms", and they arise naturally from electrical circuits made only of resistors.
Anderson, Craciun, and Kurtz have proved that a stochastically modelled chemical reaction system with mass-action kinetics admits a stationary distribution when the deterministic model of the same system with mass-action kinetics admits an equilibrium solution obeying a certain complex balance condition. Here we present a proof of their theorem using tools from the theory of second quantization: Fock space, annihilation and creation operators, and coherent states. This is an example of stochastic mechanics, where we take techniques from quantum mechanics and replace amplitudes by probabilities.
In the theory of stochastic many particle systems one models phenomena of non-equilibrium statistical mechanics by means of a Markov process. The master equation, describing the time evolution of such a process, can formally be interpreted as a Schrodinger equation in imaginary time. In this approach, the (non-Hermitian) generator of the process plays the role of the Hamiltonian. This mathematical equivalence permits the successful application to stochastic systems of a number of exact, approximative or numerical methods from quantum mechanics.A particularly interesting type of stochastic systems is formed by the processes having a phase transition between an absorbing state and an active state. Examples of these systems can be found in physics, chemistry and even biology. The best known process of this kind is the contact process. In this thesis real-space renormalisation group techniques, which were originally developed for quantum mechanical systems, are applied to study stochastic models on a one-dimensional lattice, more precisely the critical behaviour and the universality of absorbing state phase transitions. First, the standard renormalisation group (SRG) is adapted to a stochastic context resulting in one of the few analytical techniques capable of producing approximations for systems that can not be solved exactly. The SRG is successfully applied to the contact process for which it characterises the stationary critical behaviour with a competitive accuracy. Next a generalisation of the contact process to a model with several absorbing states is studied by means of the density matrix renormalisation group (DMRG) algorithm. The results for the cases with one and two absorbing states are consistent with what was known from simulations done by an other author. For the models with more than two absorbing states new results were found, which are supported by analytical considerations in a particular limit. Finally the experience of the previous two projects is used in the investigation of the quenched random contact process. In this model the local interactions on a lattice site are time-invariant stochastic variables, independently drawn from a given distribution with a certain variance, which gives a measure for the disorder. Very little was known about the stationary behaviour of this model since its extremely slow dynamics makes simulations inefficient. The renormalisation techniques in this thesis, suffer less from this problem. First, for the case of small disorder the SRG indicates that the critical behaviour is changed by the presence of disorder and the cross-over exponent is consistent with the Harris criterion. For intermediate disorder a DMRG study reveals that the critical exponents are continuously varying with the amount of disorder. Finally, an SRG calculation, suitably adapted to strong disorder, shows that in this case the phase transition is characterised by a fixed point at infinite randomness. In this limit the renormalisation is expected to be exact. It is the first time exact critical exponents are found for a phase transition out of an absorbing state. Moreover, the exponents are the same as those previously found in a class of disordered quantum chains, suggesting a new kind of universality for strongly disordered systems.