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Grigorios A. Pavliotis

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Published work

17 published item(s)

preprint2026arXiv

Recursive Maximum Likelihood Estimation for Interacting Particle Systems using Virtual Particles

We study recursive maximum likelihood estimation for stochastic interacting particle systems based on continuous observation of a single particle. In this regime, consistent estimation of the finite-particle log-likelihood is not possible, even in the limit as the number of particles $N\rightarrow\infty$ and the time horizon $t\rightarrow\infty$. We thus seek to optimise the stationary log-likelihood of the limiting mean-field system. We achieve this via a form of stochastic gradient estimate in continuous time, with stochastic gradient estimates computed using the continuous trajectory of the single observed particle, alongside a virtual interacting particle system and a virtual tangent interacting particle system, which are integrated with the online parameter estimate. For fixed numbers of real and virtual particles, we show that the resulting algorithms drive the gradient of a finite-particle surrogate objective to zero as $t\to\infty$. We then prove that, in the iterated limit $t\to\infty$ followed by $N,M\to\infty$, these surrogate gradients converge uniformly to the gradient of the stationary log-likelihood of the limiting mean-field system, yielding convergence to its stationary points. We illustrate the method on several numerical examples, including a model with quadratic confinement and interaction potentials, a model of interacting FitzHugh--Nagumo neurons, and a stochastic Kuramoto model.

preprint2022arXiv

Eigenfunction martingale estimating functions and filtered data for drift estimation of discretely observed multiscale diffusions

We propose a novel method for drift estimation of multiscale diffusion processes when a sequence of discrete observations is given. For the Langevin dynamics in a two-scale potential, our approach relies on the eigenvalues and the eigenfunctions of the homogenized dynamics. Our first estimator is derived from a martingale estimating function of the generator of the homogenized diffusion process. However, the unbiasedness of the estimator depends on the rate with which the observations are sampled. We therefore introduce a second estimator which relies also on filtering the data and we prove that it is asymptotically unbiased independently of the sampling rate. A series of numerical experiments illustrate the reliability and efficiency of our different estimators.

preprint2022arXiv

Geometric Methods for Sampling, Optimisation, Inference and Adaptive Agents

In this chapter, we identify fundamental geometric structures that underlie the problems of sampling, optimisation, inference and adaptive decision-making. Based on this identification, we derive algorithms that exploit these geometric structures to solve these problems efficiently. We show that a wide range of geometric theories emerge naturally in these fields, ranging from measure-preserving processes, information divergences, Poisson geometry, and geometric integration. Specifically, we explain how (i) leveraging the symplectic geometry of Hamiltonian systems enable us to construct (accelerated) sampling and optimisation methods, (ii) the theory of Hilbertian subspaces and Stein operators provides a general methodology to obtain robust estimators, (iii) preserving the information geometry of decision-making yields adaptive agents that perform active inference. Throughout, we emphasise the rich connections between these fields; e.g., inference draws on sampling and optimisation, and adaptive decision-making assesses decisions by inferring their counterfactual consequences. Our exposition provides a conceptual overview of underlying ideas, rather than a technical discussion, which can be found in the references herein.

preprint2020arXiv

Homogenization and hypocoercivity for Fokker-Planck equations driven by weakly compressible shear flows

We study the long-time dynamics of two-dimensional linear Fokker-Planck equations driven by a drift that can be decomposed in the sum of a large shear component and the gradient of a regular potential depending on one spatial variable. The problem can be interpreted as that of a passive scalar advected by a slightly compressible shear flow, and undergoing small diffusion. For the corresponding stochastic differential equation, we give explicit homogenization rates in terms of a family of time-scales depending on the parameter measuring the strength of the incompressible perturbation. This is achieved by exploiting an auxiliary Poisson problem, and by computing the related effective diffusion coefficients. Regarding the long-time behaviour of the solution of the Fokker-Planck equation, we provide explicit decay rates to the unique invariant measure by employing a quantitative version of the classical hypocoercivity scheme. From a fluid mechanics perspective, this turns out to be equivalent to quantifying the phenomenon of enhanced diffusion for slightly compressible shear flows.

preprint2020arXiv

Manifold Learning for Accelerating Coarse-Grained Optimization

Algorithms proposed for solving high-dimensional optimization problems with no derivative information frequently encounter the "curse of dimensionality," becoming ineffective as the dimension of the parameter space grows. One feature of a subclass of such problems that are effectively low-dimensional is that only a few parameters (or combinations thereof) are important for the optimization and must be explored in detail. Knowing these parameters/ combinations in advance would greatly simplify the problem and its solution. We propose the data-driven construction of an effective (coarse-grained, "trend") optimizer, based on data obtained from ensembles of brief simulation bursts with an "inner" optimization algorithm, that has the potential to accelerate the exploration of the parameter space. The trajectories of this "effective optimizer" quickly become attracted onto a slow manifold parameterized by the few relevant parameter combinations. We obtain the parameterization of this low-dimensional, effective optimization manifold on the fly using data mining/manifold learning techniques on the results of simulation (inner optimizer iteration) burst ensembles and exploit it locally to "jump" forward along this manifold. As a result, we can bias the exploration of the parameter space towards the few, important directions and, through this "wrapper algorithm," speed up the convergence of traditional optimization algorithms.

preprint2020arXiv

On stochastic mirror descent with interacting particles: convergence properties and variance reduction

An open problem in optimization with noisy information is the computation of an exact minimizer that is independent of the amount of noise. A standard practice in stochastic approximation algorithms is to use a decreasing step-size. This however leads to a slower convergence. A second alternative is to use a fixed step-size and run independent replicas of the algorithm and average these. A third option is to run replicas of the algorithm and allow them to interact. It is unclear which of these options works best. To address this question, we reduce the problem of the computation of an exact minimizer with noisy gradient information to the study of stochastic mirror descent with interacting particles. We study the convergence of stochastic mirror descent and make explicit the tradeoffs between communication and variance reduction. We provide theoretical and numerical evidence to suggest that interaction helps to improve convergence and reduce the variance of the estimate.

preprint2015arXiv

A new framework for extracting coarse-grained models from time series with multiscale structure

In many applications it is desirable to infer coarse-grained models from observational data. The observed process often corresponds only to a few selected degrees of freedom of a high-dimensional dynamical system with multiple time scales. In this work we consider the inference problem of identifying an appropriate coarse-grained model from a single time series of a multiscale system. It is known that estimators such as the maximum likelihood estimator or the quadratic variation of the path estimator can be strongly biased in this setting. Here we present a novel parametric inference methodology for problems with linear parameter dependency that does not suffer from this drawback. Furthermore, we demonstrate through a wide spectrum of examples that our methodology can be used to derive appropriate coarse-grained models from time series of partial observations of a multiscale system in an effective and systematic fashion.

preprint2015arXiv

Stabilising falling liquid film flows using feedback control

Falling liquid films become unstable due to inertial effects when the fluid layer is sufficiently thick or the slope sufficiently steep. This free surface flow of a single fluid layer has industrial applications including coating and heat transfer, which benefit from smooth and wavy interfaces, respectively. Here we discuss how the dynamics of the system are altered by feedback controls based on observations of the interface height, and supplied to the system via the perpendicular injection and suction of fluid through the wall. In this study, we model the system using both Benney and weighted-residual models that account for the fluid injection through the wall. We find that feedback using injection and suction is a remarkably effective control mechanism: the controls can be used to drive the system towards arbitrary steady states and travelling waves, and the qualitative effects are independent of the details of the flow modelling. Furthermore, we show that the system can still be successfully controlled when the feedback is applied via a set of localised actuators and only a small number of system observations are available, and that this is possible using both static (where the controls are based on only the most recent set of observations) and dynamic (where the controls are based on an approximation of the system which evolves over time) control schemes. This study thus provides a solid theoretical foundation for future experimental realisations of the control of falling liquid films.

preprint2015arXiv

Stabilising nontrivial solutions of the generalised Kuramoto-Sivashinsky equation using feedback and optimal control

The problem of controlling and stabilising solutions to the Kuramoto-Sivashinsky equation is studied in this paper. We consider a generalised form of the equation in which the effects of an electric field and dispersion are included. Both the feedback and optimal control problems are studied. We prove that we can control arbitrary nontrivial steady states of the Kuramoto-Sivashinsky equation, including travelling wave solutions, using a finite number of point actuators. The number of point actuators needed is related to the number of unstable modes of the equation. Furthermore, the proposed control methodology is shown to be robust with respect to changing the parameters in the equation, e.g. the viscosity coefficient or the intensity of the electric field. We also study the problem of controlling solutions of coupled systems of Kuramoto-Sivashinsky equations. Possible applications to controlling thin film flows are discussed. Our rigorous results are supported by extensive numerical simulations.

preprint2014arXiv

Mapping multiplicative to additive noise

The Langevin formulation of a number of well-known stochastic processes involves multiplicative noise. In this work we present a systematic mapping of a process with multiplicative noise to a related process with additive noise, which may often be easier to analyse. The mapping is easily understood in the example of the branching process. In a second example we study the random neighbour (or infinite range) contact process which is mapped to an Ornstein-Uhlenbeck process with absorbing wall. The present work might shed some light on absorbing state phase transitions in general, such as the role of conditional expectation values and finite size scaling, and elucidate the meaning of the noise amplitude. While we focus on the physical interpretation of the mapping, we also provide a mathematical derivation.

preprint2014arXiv

Optimal control of multiscale systems using reduced-order models

We study optimal control of diffusions with slow and fast variables and address a question raised by practitioners: is it possible to first eliminate the fast variables before solving the optimal control problem and then use the optimal control computed from the reduced-order model to control the original, high-dimensional system? The strategy "first reduce, then optimize"--rather than "first optimize, then reduce"--is motivated by the fact that solving optimal control problems for high-dimensional multiscale systems is numerically challenging and often computationally prohibitive. We state sufficient and necessary conditions, under which the "first reduce, then control" strategy can be employed and discuss when it should be avoided. We further give numerical examples that illustrate the "first reduce, then optmize" approach and discuss possible pitfalls.

preprint2013arXiv

Numerical Methods for Computing Effective Transport Properties of Flashing Brownian Motors

We develop a numerical algorithm for computing the effective drift and diffusivity of the steady-state behavior of an overdamped particle driven by a periodic potential whose amplitude is modulated in time by multiplicative noise and forced by additive Gaussian noise (the mathematical structure of a flashing Brownian motor). The numerical algorithm is based on a spectral decomposition of the solution to the Fokker-Planck equation with periodic boundary conditions and the cell problem which result from homogenization theory. We also show that the numerical method of Wang, Peskin, Elston (WPE, 2003) for computing said quantities is equivalent to that resulting from homogenization theory. We show how to adapt the WPE numerical method to this problem by means of discretizing the multiplicative noise via a finite-volume method into a discrete-state Markov jump process which preserves many important properties of the original continuous-state process, such as its invariant distribution and detailed balance. Our numerical experiments show the effectiveness of both methods, and that the spectral method can have some efficiency advantages when treating multiplicative random noise, particularly with strong volatility.

preprint2013arXiv

Rate of Convergence of Phase Field Equations in Strongly Heterogeneous Media towards their Homogenized Limit

We study phase field equations based on the diffuse-interface approximation of general homogeneous free energy densities showing different local minima of possible equilibrium configurations in perforated/porous domains. The study of such free energies in homogeneous environments found a broad interest over the last decades and hence is now widely accepted and applied in both science and engineering. Here, we focus on strongly heterogeneous materials with perforations such as porous media. To the best of our knowledge, we present a general formal derivation of upscaled phase field equations for arbitrary free energy densities and give a rigorous justification by error estimates for a broad class of polynomial free energies. The error between the effective macroscopic solution of the new upscaled formulation and the solution of the microscopic phase field problem is of order $ε^1/2$ for a material given characteristic heterogeneity $ε$. Our new, effective, and reliable macroscopic porous media formulation of general phase field equations opens new modelling directions and computational perspectives for interfacial transport in strongly heterogeneous environments.

preprint2013arXiv

Semi-Parametric Drift and Diffusion Estimation for Multiscale Diffusions

We consider the problem of statistical inference for the effective dynamics of multiscale diffusion processes with (at least) two widely separated characteristic time scales. More precisely, we seek to determine parameters in the effective equation describing the dynamics on the longer diffusive time scale, i.e. in a homogenization framework. We examine the case where both the drift and the diffusion coefficients in the effective dynamics are space-dependent and depend on multiple unknown parameters. It is known that classical estimators, such as Maximum Likelihood and Quadratic Variation of the Path Estimators, fail to obtain reasonable estimates for parameters in the effective dynamics when based on observations of the underlying multiscale diffusion. We propose a novel algorithm for estimating both the drift and diffusion coefficients in the effective dynamics based on a semi-parametric framework. We demonstrate by means of extensive numerical simulations of a number of selected examples that the algorithm performs well when applied to data from a multiscale diffusion. These examples also illustrate that the algorithm can be used effectively to obtain accurate and unbiased estimates.

preprint2012arXiv

Generalized dynamical density functional theory for classical fluids and the significance of inertia and hydrodynamic interactions

We study the dynamics of a colloidal fluid including inertia and hydrodynamic interactions, two effects which strongly influence the non-equilibrium properties of the system. We derive a general dynamical density functional theory (DDFT) which shows very good agreement with full Langevin dynamics. In suitable limits, we recover existing DDFTs and a Navier-Stokes-like equation with additional non-local terms.

preprint2012arXiv

The overdamped limit of dynamic density functional theory: Rigorous results

Consider the overdamped limit for a system of interacting particles in the presence of hydrodynamic interactions. For two-body hydrodynamic interactions and one- and two-body potentials, a Smoluchowski-type evolution equation is rigorously derived for the one-particle distribution function. This new equation includes a novel definition of the diffusion tensor. A comparison with existing formulations of dynamic density functional theory is also made.

preprint2009arXiv

Two-dimensional droplet spreading over random topographical substrates

We examine theoretically the effects of random topographical substrates on the motion of two-dimensional droplets via appropriate statistical approaches. Different random substrate families are represented as stationary random functions. The variance of the droplet shift at both early times and in the long-time limit is deduced and the droplet footprint is found to be a normal random variable at all times. It is shown that substrate roughness decreases droplet wetting, illustrating also the tendency of the droplet to slide without spreading as equilibrium is approached. Our theoretical predictions are verified by numerical experiments.