arXiv subjects

Constantinos Siettos

Publications and source records attributed to Constantinos Siettos.

At least 37 records · Page 2Linked to original sources

arXiv2024

A physics-informed neural network method for the approximation of slow invariant manifolds for the general class of stiff systems of ODEs

We present a physics-informed neural network (PINN) approach for the discovery of slow invariant manifolds (SIMs), for the most general class of fast/slow dynamical systems of ODEs. In contrast to other machine learning (ML) approaches that construct reduced order black box surrogate models using simple regression, and/or require a priori knowledge of the fast and slow variables, our approach, simultaneously decomposes the vector field into fast and slow components and provides a functional of the underlying SIM in a closed form. The decomposition is achieved by finding a transformation of the state variables to the fast and slow ones, which enables the derivation of an explicit, in terms of fast variables, SIM functional. The latter is obtained by solving a PDE corresponding to the invariance equation within the Geometric Singular Perturbation Theory (GSPT) using a single-layer feedforward neural network with symbolic differentiation. The performance of the proposed physics-informed ML framework is assessed via three benchmark problems: the Michaelis-Menten, the target mediated drug disposition (TMDD) reaction model and a fully competitive substrate-inhibitor(fCSI) mechanism. We also provide a comparison with other GPST methods, namely the quasi steady state approximation (QSSA), the partial equilibrium approximation (PEA) and CSP with one and two iterations. We show that the proposed PINN scheme provides SIM approximations, of equivalent or even higher accuracy, than those provided by QSSA, PEA and CSP, especially close to the boundaries of the underlying SIMs.

math.NA↗

arXiv2024

Nonlinear Discrete-Time Observers with Physics-Informed Neural Networks

We use Physics-Informed Neural Networks (PINNs) to solve the discrete-time nonlinear observer state estimation problem. Integrated within a single-step exact observer linearization framework, the proposed PINN approach aims at learning a nonlinear state transformation map by solving a system of inhomogeneous functional equations. The performance of the proposed PINN approach is assessed via two illustrative case studies for which the observer linearizing transformation map can be derived analytically. We also perform an uncertainty quantification analysis for the proposed PINN scheme and we compare it with conventional power-series numerical implementations, which rely on the computation of a power series solution.

math.NA↗

arXiv2023

Tasks Makyth Models: Machine Learning Assisted Surrogates for Tipping Points

We present a machine learning (ML)-assisted framework bridging manifold learning, neural networks, Gaussian processes, and Equation-Free multiscale modeling, for (a) detecting tipping points in the emergent behavior of complex systems, and (b) characterizing probabilities of rare events (here, catastrophic shifts) near them. Our illustrative example is an event-driven, stochastic agent-based model (ABM) describing the mimetic behavior of traders in a simple financial market. Given high-dimensional spatiotemporal data -- generated by the stochastic ABM -- we construct reduced-order models for the emergent dynamics at different scales: (a) mesoscopic Integro-Partial Differential Equations (IPDEs); and (b) mean-field-type Stochastic Differential Equations (SDEs) embedded in a low-dimensional latent space, targeted to the neighborhood of the tipping point. We contrast the uses of the different models and the effort involved in learning them.

cs.LG↗

arXiv2023

Slow Invariant Manifolds of Singularly Perturbed Systems via Physics-Informed Machine Learning

We present a physics-informed machine-learning (PIML) approach for the approximation of slow invariant manifolds (SIMs) of singularly perturbed systems, providing functionals in an explicit form that facilitate the construction and numerical integration of reduced order models (ROMs). The proposed scheme solves a partial differential equation corresponding to the invariance equation (IE) within the Geometric Singular Perturbation Theory (GSPT) framework. For the solution of the IE, we used two neural network structures, namely feedforward neural networks (FNNs), and random projection neural networks (RPNNs), with symbolic differentiation for the computation of the gradients required for the learning process. The efficiency of our PIML method is assessed via three benchmark problems, namely the Michaelis-Menten, the target mediated drug disposition reaction mechanism, and the 3D Sel'kov model. We show that the proposed PIML scheme provides approximations, of equivalent or even higher accuracy, than those provided by other traditional GSPT-based methods, and importantly, for any practical purposes, it is not affected by the magnitude of the perturbation parameter. This is of particular importance, as there are many systems for which the gap between the fast and slow timescales is not that big, but still ROMs can be constructed. A comparison of the computational costs between symbolic, automatic and numerical approximation of the required derivatives in the learning process is also provided.

math.DS↗

arXiv2023

Tipping points in overturning circulation mediated by ocean mixing and the configuration and magnitude of the hydrological cycle: A simple model

The current configuration of the ocean overturning involves upwelling predominantly in the Southern Ocean and sinking predominantly in the Atlantic basin. The reasons for this remain unclear, as both models and paleoclimatic observations suggest that sinking can sometimes occur in the Pacific. We present a six-box model of the overturning in which temperature, salinity and low-latitude pycnocline depths are allowed to vary prognostically in both the Atlantic and Pacific. The overturning is driven by temperature, winds, and mixing and modulated by the hydrological cycle. In each basin there are three possible flow regimes, depending on whether low-latitude water flowing into northern surface boxes is transformed into dense deep water, somewhat lighter intermediate water, or light water that is returned at the surface. The resulting model combines insights from a number of previous studies and allows for nine possible global flow regimes. For the modern ocean, we find that although the interbasin atmospheric freshwater flux suppresses Pacific sinking, the equator-to-pole flux enhances it. When atmospheric temperatures are held fixed, seven possible flow regimes can be accessed by changing the amplitude and configuration of the modern hydrological cycle . North Pacific overturning can strengthen with either increases or decreases in the hydrological cycle, as well as under reversal of the interbasin freshwater flux. Tipping-point behavior of both transient and equilibrium states is modulated by parameters such as the poorly constrained lateral diffusive mixing. If hydrological cycle amplitude is varied consistently with global temperature, northern polar amplification is necessary for the Atlantic overturning to collapse

physics.ao-ph↗

arXiv2023

Data-driven modelling of brain activity using neural networks, Diffusion Maps, and the Koopman operator

We propose a machine-learning approach to model long-term out-of-sample dynamics of brain activity from task-dependent fMRI data. Our approach is a three stage one. First, we exploit Diffusion maps (DMs) to discover a set of variables that parametrize the low-dimensional manifold on which the emergent high-dimensional fMRI time series evolve. Then, we construct reduced-order-models (ROMs) on the embedded manifold via two techniques: Feedforward Neural Networks (FNNs) and the Koopman operator. Finally, for predicting the out-of-sample long-term dynamics of brain activity in the ambient fMRI space, we solve the pre-image problem coupling DMs with Geometric Harmonics (GH) when using FNNs and the Koopman modes per se. For our illustrations, we have assessed the performance of the two proposed schemes using a benchmark fMRI dataset with recordings during a visuo-motor task. The results suggest that just a few (for the particular task, five) non-linear coordinates of the high-dimensional fMRI time series provide a good basis for modelling and out-of-sample prediction of the brain activity. Furthermore, we show that the proposed approaches outperform the one-step ahead predictions of the naive random walk model, which, in contrast to our scheme, relies on the knowledge of the signals in the previous time step. Importantly, we show that the proposed Koopman operator approach provides, for any practical purposes, equivalent results to the FNN-GH approach, thus bypassing the need to train a non-linear map and to use GH to extrapolate predictions in the ambient fMRI space; one can use instead the low-frequency truncation of the DMs function space of L^2-integrable functions, to predict the entire list of coordinate functions in the fMRI space and to solve the pre-image problem.

math.NA↗

arXiv2023

Numerical Bifurcation Analysis of Turing and Symmetry Broken Patterns of a Vegetation PDE Model

We study the mechanisms of pattern formation for vegetation dynamics in water-limited regions. Our analysis is based on a set of two partial differential equations (PDEs) of reaction-diffusion type for the biomass and water and one ordinary differential equation (ODE) describing the dependence of the toxicity on the biomass. We perform a linear stability analysis in the one-dimensional finite space, we derive analytically the conditions for the appearance of Turing instability that gives rise to spatio-temporal patterns emanating from the homogeneous solution, and provide its dependence with respect to the size of the domain. Furthermore, we perform a numerical bifurcation analysis in order to study the pattern formation of the inhomogeneous solution, with respect to the precipitation rate, thus analyzing the stability and symmetry properties of the emanating patterns. Based on the numerical bifurcation analysis, we have found new patterns, which form due to the onset of secondary bifurcations from the primary Turing instability, thus giving rise to a multistability of asymmetric solutions.

math.DS↗

arXiv2023

Discrete-Time Nonlinear Feedback Linearization via Physics-Informed Machine Learning

We present a physics-informed machine learning (PIML) scheme for the feedback linearization of nonlinear discrete-time dynamical systems. The PIML finds the nonlinear transformation law, thus ensuring stability via pole placement, in one step. In order to facilitate convergence in the presence of steep gradients in the nonlinear transformation law, we address a greedy-wise training procedure. We assess the performance of the proposed PIML approach via a benchmark nonlinear discrete map for which the feedback linearization transformation law can be derived analytically; the example is characterized by steep gradients, due to the presence of singularities, in the domain of interest. We show that the proposed PIML outperforms, in terms of numerical approximation accuracy, the traditional numerical implementation, which involves the construction--and the solution in terms of the coefficients of a power-series expansion--of a system of homological equations as well as the implementation of the PIML in the entire domain, thus highlighting the importance of continuation techniques in the training procedure of PIML.

cs.LG↗

arXiv2022

Data-driven Control of Agent-based Models: an Equation/Variable-free Machine Learning Approach

We present an Equation/Variable free machine learning (EVFML) framework for the control of the collective dynamics of complex/multiscale systems modelled via microscopic/agent-based simulators. The approach obviates the need for construction of surrogate, reduced-order models.~The proposed implementation consists of three steps: (A) from high-dimensional agent-based simulations, machine learning (in particular, non-linear manifold learning (Diffusion Maps (DMs)) helps identify a set of coarse-grained variables that parametrize the low-dimensional manifold on which the emergent/collective dynamics evolve. The out-of-sample extension and pre-image problems, i.e. the construction of non-linear mappings from the high-dimensional input space to the low-dimensional manifold and back, are solved by coupling DMs with the Nystrom extension and Geometric Harmonics, respectively; (B) having identified the manifold and its coordinates, we exploit the Equation-free approach to perform numerical bifurcation analysis of the emergent dynamics; then (C) based on the previous steps, we design data-driven embedded wash-out controllers that drive the agent-based simulators to their intrinsic, imprecisely known, emergent open-loop unstable steady-states, thus demonstrating that the scheme is robust against numerical approximation errors and modelling uncertainty.~The efficiency of the framework is illustrated by controlling emergent unstable (i) traveling waves of a deterministic agent-based model of traffic dynamics, and (ii) equilibria of a stochastic financial market agent model with mimesis.

math.DS↗

arXiv2022

Parsimonious Physics-Informed Random Projection Neural Networks for Initial-Value Problems of ODEs and index-1 DAEs

We address a physics-informed neural network based on the concept of random projections for the numerical solution of IVPs of nonlinear ODEs in linear-implicit form and index-1 DAEs, which may also arise from the spatial discretization of PDEs. The scheme has a single hidden layer with appropriately randomly parametrized Gaussian kernels and a linear output layer, while the internal weights are fixed to ones. The unknown weights between the hidden and output layer are computed by Newton's iterations, using the Moore-Penrose pseudoinverse for low to medium, and sparse QR decomposition with regularization for medium to large scale systems. To deal with stiffness and sharp gradients, we propose a variable step size scheme for adjusting the interval of integration and address a continuation method for providing good initial guesses for the Newton iterations. Based on previous works on random projections, we prove the approximation capability of the scheme for ODEs in the canonical form and index-1 DAEs in the semiexplicit form. The optimal bounds of the uniform distribution are parsimoniously chosen based on the bias-variance trade-off. The performance of the scheme is assessed through seven benchmark problems: four index-1 DAEs, the Robertson model, a model of five DAEs describing the motion of a bead, a model of six DAEs describing a power discharge control problem, the chemical Akzo Nobel problem and three stiff problems, the Belousov-Zhabotinsky, the Allen-Cahn PDE and the Kuramoto-Sivashinsky PDE. The efficiency of the scheme is compared with three solvers ode23t, ode23s, ode15s of the MATLAB ODE suite. Our results show that the proposed scheme outperforms the stiff solvers in several cases, especially in regimes where high stiffness or sharp gradients arise in terms of numerical accuracy, while the computational costs are for any practical purposes comparable.

math.NA↗

arXiv2022

Constructing coarse-scale bifurcation diagrams from spatio-temporal observations of microscopic simulations: A parsimonious machine learning approach

We address a three-tier data-driven approach to solve the inverse problem in complex systems modelling from spatio-temporal data produced by microscopic simulators using machine learning. In the first step, we exploit manifold learning and in particular parsimonious Diffusion Maps using leave-one-out cross-validation (LOOCV) to both identify the intrinsic dimension of the manifold where the emergent dynamics evolve and for feature selection over the parametric space. In the second step, based on the selected features, we learn the right-hand-side of the effective partial differential equations (PDEs) using two machine learning schemes, namely shallow Feedforward Neural Networks (FNNs) with two hidden layers and single-layer Random Projection Networks(RPNNs) which basis functions are constructed using an appropriate random sampling approach. Finally, based on the learned black-box PDE model, we construct the corresponding bifurcation diagram, thus exploiting the numerical bifurcation analysis toolkit. For our illustrations, we implemented the proposed method to construct the one-parameter bifurcation diagram of the 1D FitzHugh-Nagumo PDEs from data generated by $D1Q3$ Lattice Boltzmann simulations. The proposed method was quite effective in terms of numerical accuracy regarding the construction of the coarse-scale bifurcation diagram. Furthermore, the proposed RPNN scheme was $\sim$ 20 to 30 times less costly regarding the training phase than the traditional shallow FNNs, thus arising as a promising alternative to deep learning for solving the inverse problem for high-dimensional PDEs.

math.DS↗

arXiv2022

Designing Social Distancing Policies for the COVID-19 Pandemic: A probabilistic model predictive control approach

The effective control of the COVID-19 pandemic is one the most challenging issues of nowadays. The design of optimal control policies is perplexed from a variety of social, political, economical and epidemiological factors. Here, based on epidemiological data reported in recent studies for the Italian region of Lombardy, which experienced one of the largest and most devastating outbreaks in Europe during the first wave of the pandemic, we address a probabilistic model predictive control (PMPC) approach for the modelling and the systematic study of what if scenarios of the social distancing in a retrospective analysis for the first wave of the pandemic in Lombardy. The performance of the proposed PMPC scheme was assessed based on simulations of a compartmental model that was developed to quantify the uncertainty in the level of the asymptomatic cases in the population, and the synergistic effect of social distancing in various activities, and public awareness campaign prompting people to adopt cautious behaviors to reduce the risk of disease transmission. The PMPC scheme takes into account the social mixing effect, i.e. the effect of the various activities in the potential transmission of the disease. The proposed approach demonstrates the utility of a PMPC approach in addressing COVID-19 transmission and implementing public relaxation policies.

math.DS↗

arXiv2021

Numerical Solution of Stiff ODEs with Physics-Informed RPNNs

We propose a numerical method based on physics-informed Random Projection Neural Networks for the solution of Initial Value Problems (IVPs) of Ordinary Differential Equations (ODEs) with a focus on stiff problems. We address an Extreme Learning Machine with a single hidden layer with radial basis functions having as widths uniformly distributed random variables, while the values of the weights between the input and the hidden layer are set equal to one. The numerical solution of the IVPs is obtained by constructing a system of nonlinear algebraic equations, which is solved with respect to the output weights by the Gauss-Newton method, using a simple adaptive scheme for adjusting the time interval of integration. To assess its performance, we apply the proposed method for the solution of four benchmark stiff IVPs, namely the Prothero-Robinson, van der Pol, ROBER and HIRES problems. Our method is compared with an adaptive Runge-Kutta method based on the Dormand-Prince pair, and a variable-step variable-order multistep solver based on numerical differentiation formulas, as implemented in the \texttt{ode45} and \texttt{ode15s} MATLAB functions, respectively. We show that the proposed scheme yields good approximation accuracy, thus outperforming \texttt{ode45} and \texttt{ode15s}, especially in the cases where steep gradients arise. Furthermore, the computational times of our approach are comparable with those of the two MATLAB solvers for practical purposes.

math.NA↗

arXiv2021

Time Series Forecasting Using Manifold Learning

We address a three-tier numerical framework based on manifold learning for the forecasting of high-dimensional time series. At the first step, we embed the time series into a reduced low-dimensional space using a nonlinear manifold learning algorithm such as Locally Linear Embedding and Diffusion Maps. At the second step, we construct reduced-order regression models on the manifold, in particular Multivariate Autoregressive (MVAR) and Gaussian Process Regression (GPR) models, to forecast the embedded dynamics. At the final step, we lift the embedded time series back to the original high-dimensional space using Radial Basis Functions interpolation and Geometric Harmonics. For our illustrations, we test the forecasting performance of the proposed numerical scheme with four sets of time series: three synthetic stochastic ones resembling EEG signals produced from linear and nonlinear stochastic models with different model orders, and one real-world data set containing daily time series of 10 key foreign exchange rates (FOREX) spanning the time period 03/09/2001-29/10/2020. The forecasting performance of the proposed numerical scheme is assessed using the combinations of manifold learning, modelling and lifting approaches. We also provide a comparison with the Principal Component Analysis algorithm as well as with the naive random walk model and the MVAR and GPR models trained and implemented directly in the high-dimensional space.

math.NA↗

arXiv2021

A biophysical network model reveals the link between deficient inhibitory cognitive control and major neurotransmitter and neural connectivity hypotheses in schizophrenia

We address a biophysical network dynamical model to study how the modulation of dopamine (DA) activity and related N-methyl-d-aspartate (NMDA) glutamate receptor activity as well as the emerging Pre-Frontal Cortex (PFC) functional connectivity network (FCN) affect inhibitory cognitive function in schizophrenia in an antisaccade task. The values of the model parameters and the topology of the PFC-FCN were estimated by minimizing the differences between simulations and the observed distributions of reaction times (RT) during the performance of the antisaccade task in 30 patients with schizophrenia and 30 healthy controls. We show that the proposed model approximates remarkably well the predicted prefrontal cortical DA hypo-activity and the related NMDA receptor hypo-function as well as the FCN dysconnection pattern that are considered as the major etio-pathological hypotheses to explain cognitive deficits in schizophrenia.

q-bio.NC↗

arXiv2021

Numerical Solution and Bifurcation Analysis of Nonlinear Partial Differential Equations with Extreme Learning Machines

We address a new numerical scheme based on a class of machine learning methods, the so-called Extreme Learning Machines with both sigmoidal and radial-basis functions, for the computation of steady-state solutions and the construction of (one dimensional) bifurcation diagrams of nonlinear partial differential equations (PDEs). For our illustrations, we considered two benchmark problems, namely (a) the one-dimensional viscous Burgers with both homogeneous (Dirichlet) and non-homogeneous mixed boundary conditions, and, (b) the one and two-dimensional Liouville-Bratu-Gelfand PDEs with homogeneous Dirichlet boundary conditions. For the one-dimensional Burgers and Bratu PDEs, exact analytical solutions are available and used for comparison purposes against the numerical derived solutions. Furthermore, the numerical efficiency (in terms of accuracy and size of the grid) of the proposed numerical machine learning scheme is compared against central finite differences (FD) and Galerkin weighted-residuals finite-element methods (FEM). We show that the proposed ELM numerical method outperforms both FD and FEM methods for medium to large sized grids, while provides equivalent results with the FEM for low to medium sized grids.

math.NA↗

arXiv2020

Extreme learning machine collocation for the numerical solution of elliptic PDEs with sharp gradients

We introduce a new numerical method based on machine learning to approximate the solution of elliptic partial differential equations with collocation using a set of sigmoidal functions. We show that a feedforward neural network with a single hidden layer with sigmoidal functions and fixed, random, internal weights and biases can be used to compute accurately a collocation solution. The choice to fix internal weights and bias leads to the so-called Extreme Learning Machine network. We discuss how to determine the range for both internal weights and biases in order to obtain a good underlining approximating space, and we explore the required number of collocation points. We demonstrate the efficiency of the proposed method with several one-dimensional diffusion-advection-reaction problems that exhibit steep behaviors, such as boundary layers. The boundary conditions are imposed directly as collocation equations. We point out that there is no need of training the network, as the proposed numerical approach results to a linear problem that can be easily solved using least-squares. Numerical results show that the proposed method achieves a good accuracy. Finally, we compare the proposed method with finite differences and point out the significant improvements in terms of computational cost, thus avoiding the time-consuming training phase.

math.NA↗

arXiv2020

Construction of embedded fMRI resting state functional connectivity networks using manifold learning

We construct embedded functional connectivity networks (FCN) from benchmark resting-state functional magnetic resonance imaging (rsfMRI) data acquired from patients with schizophrenia and healthy controls based on linear and nonlinear manifold learning algorithms, namely, Multidimensional Scaling (MDS), Isometric Feature Mapping (ISOMAP) and Diffusion Maps. Furthermore, based on key global graph-theoretical properties of the embedded FCN, we compare their classification potential using machine learning techniques. We also assess the performance of two metrics that are widely used for the construction of FCN from fMRI, namely the Euclidean distance and the lagged cross-correlation metric. We show that the FCN constructed with Diffusion Maps and the lagged cross-correlation metric outperform the other combinations.

q-bio.NC↗