David M. Bortz

David M. Bortz, Daniel A. Messenger, Vanja Dukic

We introduce the Weak-form Estimation of Nonlinear Dynamics (WENDy) method for estimating model parameters for non-linear systems of ODEs. Without relying on any numerical differential equation solvers, WENDy computes accurate estimates and is robust to large (biologically relevant) levels of measurement noise. For low dimensional systems with modest amounts of data, WENDy is competitive with conventional forward solver-based nonlinear least squares methods in terms of speed and accuracy. For both higher dimensional systems and stiff systems, WENDy is typically both faster (often by orders of magnitude) and more accurate than forward solver-based approaches. The core mathematical idea involves an efficient conversion of the strong form representation of a model to its weak form, and then solving a regression problem to perform parameter inference. The core statistical idea rests on the Errors-In-Variables framework, which necessitates the use of the iteratively reweighted least squares algorithm. Further improvements are obtained by using orthonormal test functions, created from a set of C-infinity bump functions of varying support sizes. We demonstrate the high robustness and computational efficiency by applying WENDy to estimate parameters in some common models from population biology, neuroscience, and biochemistry, including logistic growth, Lotka-Volterra, FitzHugh-Nagumo, Hindmarsh-Rose, and a Protein Transduction Benchmark model. Software and code for reproducing the examples is available at (https://github.com/MathBioCU/WENDy).

April Tran, Xiaolong He, Daniel A. Messenger et al.

Recent work in data-driven modeling has demonstrated that a weak formulation of model equations enhances the noise robustness of a wide range of computational methods. In this paper, we demonstrate the power of the weak form to enhance the LaSDI (Latent Space Dynamics Identification) algorithm, a recently developed data-driven reduced order modeling technique. We introduce a weak form-based version WLaSDI (Weak-form Latent Space Dynamics Identification). WLaSDI first compresses data, then projects onto the test functions and learns the local latent space models. Notably, WLaSDI demonstrates significantly enhanced robustness to noise. With WLaSDI, the local latent space is obtained using weak-form equation learning techniques. Compared to the standard sparse identification of nonlinear dynamics (SINDy) used in LaSDI, the variance reduction of the weak form guarantees a robust and precise latent space recovery, hence allowing for a fast, robust, and accurate simulation. We demonstrate the efficacy of WLaSDI vs. LaSDI on several common benchmark examples including viscid and inviscid Burgers', radial advection, and heat conduction. For instance, in the case of 1D inviscid Burgers' simulations with the addition of up to 100% Gaussian white noise, the relative error remains consistently below 6% for WLaSDI, while it can exceed 10,000% for LaSDI. Similarly, for radial advection simulations, the relative errors stay below 15% for WLaSDI, in stark contrast to the potential errors of up to 10,000% with LaSDI. Moreover, speedups of several orders of magnitude can be obtained with WLaSDI. For example applying WLaSDI to 1D Burgers' yields a 140X speedup compared to the corresponding full order model. Python code to reproduce the results in this work is available at (https://github.com/MathBioCU/PyWSINDy_ODE) and (https://github.com/MathBioCU/PyWLaSDI).

Inom Mirzaev, David M. Bortz

Structured population models are a class of general evolution equations which are widely used in the study of biological systems. Many theoretical methods are available for establishing existence and stability of steady states of general evolution equations. However, except for very special cases, finding an analytical form of stationary solutions for evolution equations is a challenging task. In the present paper, we develop a numerical framework for computing approximations to stationary solutions of general evolution equations, which can also be used to produce existence and stability regions for steady states. In particular, we use the Trotter-Kato Theorem to approximate the infinitesimal generator of an evolution equation on a finite dimensional space, which in turn reduces the evolution equation into a system of ordinary differential equations. Consequently, we approximate and study the asymptotic behavior of stationary solutions. We illustrate the convergence of our numerical framework by applying it to a linear Sinko-Streifer structured population model for which the exact form of the steady state is known. To further illustrate the utility of our approach, we apply our framework to nonlinear population balance equation, which is an extension of well-known Smoluchowksi coagulation-fragmentation model to biological populations. We also demonstrate that our numerical framework can be used to gain insight about the theoretical stability of the stationary solutions of the evolution equations. Furthermore, the open source Python program that we have developed for our numerical simulations is freely available from our Github repository (github.com/MathBioCU).

Daniel A. Messenger, Emiliano Dall'Anese, David M. Bortz

This paper presents an online algorithm for identification of partial differential equations (PDEs) based on the weak-form sparse identification of nonlinear dynamics algorithm (WSINDy). The algorithm is online in a sense that if performs the identification task by processing solution snapshots that arrive sequentially. The core of the method combines a weak-form discretization of candidate PDEs with an online proximal gradient descent approach to the sparse regression problem. In particular, we do not regularize the $\ell_0$-pseudo-norm, instead finding that directly applying its proximal operator (which corresponds to a hard thresholding) leads to efficient online system identification from noisy data. We demonstrate the success of the method on the Kuramoto-Sivashinsky equation, the nonlinear wave equation with time-varying wavespeed, and the linear wave equation, in one, two, and three spatial dimensions, respectively. In particular, our examples show that the method is capable of identifying and tracking systems with coefficients that vary abruptly in time, and offers a streaming alternative to problems in higher dimensions.

Jason F. Hammond, Elizabeth J. Stewart, John G. Younger et al.

In this work we consider how surface-adherent bacterial biofilm communities respond in flowing systems. We simulate the fluid-structure interaction and separation process using the immersed boundary method. In these simulations we model and simulate different density and viscosity values of the biofilm than that of the surrounding fluid. The simulation also includes breakable springs connecting the bacteria in the biofilm. This allows the inclusion of erosion and detachment into the simulation. We use the incompressible Navier-Stokes (N-S) equations to describe the motion of the flowing fluid. We discretize the fluid equations using finite differences and use a geometric multigrid method to solve the resulting equations at each time step. The use of multigrid is necessary because of the dramatically different densities and viscosities between the biofilm and the surrounding fluid. We investigate and simulate the model in both two and three dimensions. Our method differs from previous attempts of using IBM for modeling biofilm/flow interactions in the following ways: the density and viscosity of the biofilm can differ from the surrounding fluid, and the Lagrangian node locations correspond to experimentally measured bacterial cell locations from 3D images taken of Staphylococcus epidermidis in a biofilm.

Daniel A. Messenger, Graycen E. Wheeler, Xuedong Liu et al.

Interacting particle system (IPS) models have proven to be highly successful for describing the spatial movement of organisms. However, it has proven challenging to infer the interaction rules directly from data. In the field of equation discovery, the Weak form Sparse Identification of Nonlinear Dynamics (WSINDy) methodology has been shown to be very computationally efficient for identifying the governing equations of complex systems, even in the presence of substantial noise. Motivated by the success of IPS models to describe the spatial movement of organisms, we develop WSINDy for second order IPSs to model the movement of communities of cells. Specifically, our approach learns the directional interaction rules that govern the dynamics of a heterogeneous population of migrating cells. Rather than aggregating cellular trajectory data into a single best-fit model, we learn the models for each individual cell. These models can then be efficiently classified according to the active classes of interactions present in the model. From these classifications, aggregated models are constructed hierarchically to simultaneously identify different species of cells present in the population and determine best-fit models for each species. We demonstrate the efficiency and proficiency of the method on several test scenarios, motivated by common cell migration experiments.

Daniel A. Messenger, David M. Bortz

In this work we study the asymptotic consistency of the weak-form sparse identification of nonlinear dynamics algorithm (WSINDy) in the identification of differential equations from noisy samples of solutions. We prove that the WSINDy estimator is unconditionally asymptotically consistent for a wide class of models which includes the Navier-Stokes equations and the Kuramoto-Sivashinsky equation. We thus provide a mathematically rigorous explanation for the observed robustness to noise of weak-form equation learning. Conversely, we also show that in general the WSINDy estimator is only conditionally asymptotically consistent, yielding discovery of spurious terms with probability one if the noise level is above some critical threshold and the nonlinearities exhibit sufficiently fast growth. We derive explicit bounds on the critical noise threshold in the case of Gaussian white noise and provide an explicit characterization of these spurious terms in the case of trigonometric and/or polynomial model nonlinearities. However, a silver lining to this negative result is that if the data is suitably denoised (a simple moving average filter is sufficient), then we recover unconditional asymptotic consistency on the class of models with locally-Lipschitz nonlinearities. Altogether, our results reveal several important aspects of weak-form equation learning which may be used to improve future algorithms. We demonstrate our results numerically using the Lorenz system, the cubic oscillator, a viscous Burgers growth model, and a Kuramoto-Sivashinsky-type higher-order PDE.

Daniel A. Messenger, Joshua W. Burby, David M. Bortz

The Weak-form Sparse Identification of Nonlinear Dynamics algorithm (WSINDy) has been demonstrated to offer coarse-graining capabilities in the context of interacting particle systems (https://doi.org/10.1016/j.physd.2022.133406). In this work we extend this capability to the problem of coarse-graining Hamiltonian dynamics which possess approximate symmetries associated with timescale separation. Such approximate symmetries often lead to the existence of a Hamiltonian system of reduced dimension that may be used to efficiently capture the dynamics of the symmetry-invariant dependent variables. Deriving such reduced systems, or approximating them numerically, is an ongoing challenge. We demonstrate that WSINDy can successfully identify this reduced Hamiltonian system in the presence of large intrinsic perturbations while remaining robust to extrinsic noise. This is significant in part due to the nontrivial means by which such systems are derived analytically. WSINDy also naturally preserves the Hamiltonian structure by restricting to a trial basis of Hamiltonian vector fields. The methodology is computational efficient, often requiring only a single trajectory to learn the global reduced Hamiltonian, and avoiding forward solves in the learning process. Using nearly-periodic Hamiltonian systems as a prototypical class of systems with approximate symmetries, we show that WSINDy robustly identifies the correct leading-order system, with dimension reduced by at least two, upon observation of the relevant degrees of freedom. We also provide a contribution to averaging theory by proving that first-order averaging at the level of vector fields preserves Hamiltonian structure in nearly-periodic Hamiltonian systems. We provide physically relevant examples, namely coupled oscillator dynamics, the Hénon-Heiles system for stellar motion within a galaxy, and the dynamics of charged particles.

David Bortz, Andrew Christlieb

We propose a novel approach which employs random sampling to generate an accurate non-uniform mesh for numerically solving Partial Differential Equation Boundary Value Problems (PDE-BVP's). From a uniform probability distribution U over a 1D domain, we sample M discretizations of size N where M>>N. The statistical moments of the solutions to a given BVP on each of the M ultra-sparse meshes provide insight into identifying highly accurate non-uniform meshes. Essentially, we use the pointwise mean and variance of the coarse-grid solutions to construct a mapping Q(x) from uniformly to non-uniformly spaced mesh-points. The error convergence properties of the approximate solution to the PDE-BVP on the non-uniform mesh are superior to a uniform mesh for a certain class of BVP's. In particular, the method works well for BVP's with locally non-smooth solutions. We present a framework for studying the sampled sparse-mesh solutions and provide numerical evidence for the utility of this approach as applied to a set of example BVP's. We conclude with a discussion of how the near-perfect paralellizability of our approach suggests that these strategies have the potential for highly efficient utilization of massively parallel multi-core technologies such as General Purpose Graphics Processing Units (GPGPU's). We believe that the proposed algorithm is beyond embarrassingly parallel; implementing it on anything but a massively multi-core architecture would be scandalous.

Daniel A. Messenger, April Tran, Vanja Dukic et al.

The weak form is a ubiquitous, well-studied, and widely-utilized mathematical tool in modern computational and applied mathematics. In this work we provide a survey of both the history and recent developments for several fields in which the weak form can play a critical role. In particular, we highlight several recent advances in weak form versions of equation learning, parameter estimation, and coarse graining, which offer surprising noise robustness, accuracy, and computational efficiency. We note that this manuscript is a companion piece to our October 2024 SIAM News article of the same name. Here we provide more detailed explanations of mathematical developments as well as a more complete list of references. Lastly, we note that the software with which to reproduce the results in this manuscript is also available on our group's GitHub website https://github.com/MathBioCU .

Inom Mirzaev, David M. Bortz

Flocculation is the process whereby particles (i.e., flocs) in suspension reversibly combine and separate. The process is widespread in soft matter and aerosol physics as well as environmental science and engineering. We consider a general size-structured flocculation model, which describes the evolution of floc size distribution in an aqueous environment. Our work provides a unified treatment for many size-structured models in the environmental, industrial, medical, and marine engineering literature. In particular, the mathematical model considered in this work accounts for basic biological phenomena in a population of microorganisms including growth, death, sedimentation, predation, surface erosion, renewal, fragmentation and aggregation. The central objective of this work is to prove existence of positive steady states of this generalized flocculation model. Using results from fixed point theory we derive conditions for the existence of continuous, non-trivial stationary solutions. We further develop a numerical scheme based on spectral collocation method to approximate these positive stationary solutions. We explore the stationary solutions of the model for various biologically relevant parameters and give valuable insights for the efficient removal of suspended particles.

John T. Nardini, D. M. Bortz

The inverse problem methodology is a commonly-used framework in the sciences for parameter estimation and inference. It is typically performed by fitting a mathematical model to noisy experimental data. There are two significant sources of error in the process: 1.\ Noise from the measurement and collection of experimental data and 2.\ numerical error in approximating the true solution to the mathematical model. Little attention has been paid to how this second source of error alters the results of an inverse problem. As a first step towards a better understanding of this problem, we present a modeling and simulation study using a simple advection-driven PDE model. We present both analytical and computational results concerning how the different sources of error impact the least squares cost function as well as parameter estimation and uncertainty quantification. We investigate residual patterns to derive an autocorrelative statistical model that can improve parameter estimation and confidence interval computation for first order methods. Building on the results of our investigation, we provide guidelines for practitioners to determine when numerical or experimental error is the main source of error in their inference, along with suggestions of how to efficiently improve their results.

Christophe Bonneville, Xiaolong He, April Tran et al.

Numerical solvers of partial differential equations (PDEs) have been widely employed for simulating physical systems. However, the computational cost remains a major bottleneck in various scientific and engineering applications, which has motivated the development of reduced-order models (ROMs). Recently, machine-learning-based ROMs have gained significant popularity and are promising for addressing some limitations of traditional ROM methods, especially for advection dominated systems. In this chapter, we focus on a particular framework known as Latent Space Dynamics Identification (LaSDI), which transforms the high-fidelity data, governed by a PDE, to simpler and low-dimensional latent-space data, governed by ordinary differential equations (ODEs). These ODEs can be learned and subsequently interpolated to make ROM predictions. Each building block of LaSDI can be easily modulated depending on the application, which makes the LaSDI framework highly flexible. In particular, we present strategies to enforce the laws of thermodynamics into LaSDI models (tLaSDI), enhance robustness in the presence of noise through the weak form (WLaSDI), select high-fidelity training data efficiently through active learning (gLaSDI, GPLaSDI), and quantify the ROM prediction uncertainty through Gaussian processes (GPLaSDI). We demonstrate the performance of different LaSDI approaches on Burgers equation, a non-linear heat conduction problem, and a plasma physics problem, showing that LaSDI algorithms can achieve relative errors of less than a few percent and up to thousands of times speed-ups.

Nic Rummel, Daniel A. Messenger, Stephen Becker et al.

The Weak-form Estimation of Non-linear Dynamics (WENDy) framework is a recently developed approach for parameter estimation and inference of systems of ordinary differential equations (ODEs). Prior work demonstrated WENDy to be robust, computationally efficient, and accurate, but only works for ODEs which are linear-in-parameters. In this work, we derive a novel extension to accommodate systems of a more general class of ODEs that are nonlinear-in-parameters. Our new WENDy-MLE algorithm approximates a maximum likelihood estimator via local non-convex optimization methods. This is made possible by the availability of analytic expressions for the likelihood function and its first and second order derivatives. WENDy-MLE has better accuracy, a substantially larger domain of convergence, and is often faster than other weak form methods and the conventional output error least squares method. Moreover, we extend the framework to accommodate data corrupted by multiplicative log-normal noise. The WENDy.jl algorithm is efficiently implemented in Julia. In order to demonstrate the practical benefits of our approach, we present extensive numerical results comparing our method, other weak form methods, and output error least squares on a suite of benchmark systems of ODEs in terms of accuracy, precision, bias, and coverage.

Seth Minor, Bret D. Elderd, Benjamin Van Allen et al.

Insect species subject to infection, predation, and anisotropic environmental conditions may exhibit preferential movement patterns. Given the innate stochasticity of exogenous factors driving these patterns over short timescales, individual insect trajectories typically obey overdamped stochastic dynamics. In practice, data-driven modeling approaches designed to learn the underlying Fokker-Planck equations from observed insect distributions serve as ideal tools for understanding and predicting such behavior. Understanding dispersal dynamics of crop and silvicultural pests can lead to a better forecasting of outbreak intensity and location, which can result in better pest management. In this work, we extend weak-form equation learning techniques, coupled with kernel density estimation, to learn effective models for lepidopteran larval population movement from highly sparse experimental data. Galerkin methods such as the Weak form Sparse Identification of Nonlinear Dynamics (WSINDy) algorithm have recently proven useful for learning governing equations in several scientific contexts. We demonstrate the utility of the method on a sparse dataset of position measurements of fall armyworms (Spodoptera frugiperda) obtained in simulated agricultural conditions with varied plant resources and infection status.

Abhi Chawla, David M. Bortz, Vanja Dukic

The Weak form Estimation of Nonlinear Dynamics (WENDy) method is a recently proposed class of parameter estimation algorithms that exhibits notable noise robustness and computational efficiency. This work examines the coverage and bias properties of the original WENDy-IRLS algorithm's parameter and state estimators in the context of the following differential equations: Logistic, Lotka-Volterra, FitzHugh-Nagumo, Hindmarsh-Rose, and a Protein Transduction Benchmark. The estimators' performance was studied in simulated data examples, under four different noise distributions (normal, log-normal, additive censored normal, and additive truncated normal), and a wide range of noise, reaching levels much higher than previously tested for this algorithm.

April Tran, David Bortz

Weak form Scientific Machine Learning (WSciML) is a recently developed framework for data-driven modeling and scientific discovery. It leverages the weak form of equation error residuals to provide enhanced noise robustness in system identification via convolving model equations with test functions, reformulating the problem to avoid direct differentiation of data. The performance, however, relies on wisely choosing a set of compactly supported test functions. In this work, we mathematically motivate a novel data-driven method for constructing Single-scale-Local reference functions for creating the set of test functions. Our approach numerically approximates the integration error introduced by the quadrature and identifies the support size for which the error is minimal, without requiring access to the model parameter values. Through numerical experiments across various models, noise levels, and temporal resolutions, we demonstrate that the selected supports consistently align with regions of minimal parameter estimation error. We also compare the proposed method against the strategy for constructing Multi-scale-Global (and orthogonal) test functions introduced in our prior work, demonstrating the improved computational efficiency.

Seth Minor, Daniel A. Messenger, Vanja Dukic et al.

The multiscale and turbulent nature of Earth's atmosphere has historically rendered accurate weather modeling a hard problem. Recently, there has been an explosion of interest surrounding data-driven approaches to weather modeling, which in many cases show improved forecasting accuracy and computational efficiency when compared to traditional methods. However, many of the current data-driven approaches employ highly parameterized neural networks, often resulting in uninterpretable models and limited gains in scientific understanding. In this work, we address the interpretability problem by explicitly discovering partial differential equations governing atmospheric phenomena, identifying symbolic mathematical models with direct physical interpretations. The purpose of this paper is to demonstrate that, in particular, the Weak form Sparse Identification of Nonlinear Dynamics (WSINDy) algorithm can learn effective atmospheric models from both simulated and assimilated data. Our approach adapts the standard WSINDy algorithm to work with high-dimensional fluid data of arbitrary spatial dimension.

Xiaolong He, April Tran, David M. Bortz et al.

The parametric greedy latent space dynamics identification (gLaSDI) framework has demonstrated promising potential for accurate and efficient modeling of high-dimensional nonlinear physical systems. However, it remains challenging to handle noisy data. To enhance robustness against noise, we incorporate the weak-form estimation of nonlinear dynamics (WENDy) into gLaSDI. In the proposed weak-form gLaSDI (WgLaSDI) framework, an autoencoder and WENDy are trained simultaneously to discover intrinsic nonlinear latent-space dynamics of high-dimensional data. Compared to the standard sparse identification of nonlinear dynamics (SINDy) employed in gLaSDI, WENDy enables variance reduction and robust latent space discovery, therefore leading to more accurate and efficient reduced-order modeling. Furthermore, the greedy physics-informed active learning in WgLaSDI enables adaptive sampling of optimal training data on the fly for enhanced modeling accuracy. The effectiveness of the proposed framework is demonstrated by modeling various nonlinear dynamical problems, including viscous and inviscid Burgers' equations, time-dependent radial advection, and the Vlasov equation for plasma physics. With data that contains 5-10% Gaussian white noise, WgLaSDI outperforms gLaSDI by orders of magnitude, achieving 1-7% relative errors. Compared with the high-fidelity models, WgLaSDI achieves 121 to 1,779x speed-up.

Daniel A. Messenger, David M. Bortz

We develop a weak-form sparse identification method for interacting particle systems (IPS) with the primary goals of reducing computational complexity for large particle number $N$ and offering robustness to either intrinsic or extrinsic noise. In particular, we use concepts from mean-field theory of IPS in combination with the weak-form sparse identification of nonlinear dynamics algorithm (WSINDy) to provide a fast and reliable system identification scheme for recovering the governing stochastic differential equations for an IPS when the number of particles per experiment $N$ is on the order of several thousand and the number of experiments $M$ is less than 100. This is in contrast to existing work showing that system identification for $N$ less than 100 and $M$ on the order of several thousand is feasible using strong-form methods. We prove that under some standard regularity assumptions the scheme converges with rate $\mathcal{O}(N^{-1/2})$ in the ordinary least squares setting and we demonstrate the convergence rate numerically on several systems in one and two spatial dimensions. Our examples include a canonical problem from homogenization theory (as a first step towards learning coarse-grained models), the dynamics of an attractive-repulsive swarm, and the IPS description of the parabolic-elliptic Keller-Segel model for chemotaxis.

Daniel A. Messenger, David M. Bortz

Sparse Identification of Nonlinear Dynamics (SINDy) is a method of system discovery that has been shown to successfully recover governing dynamical systems from data (Brunton et al., PNAS, '16; Rudy et al., Sci. Adv. '17). Recently, several groups have independently discovered that the weak formulation provides orders of magnitude better robustness to noise. Here we extend our Weak SINDy (WSINDy) framework introduced in (arXiv:2005.04339) to the setting of partial differential equations (PDEs). The elimination of pointwise derivative approximations via the weak form enables effective machine-precision recovery of model coefficients from noise-free data (i.e. below the tolerance of the simulation scheme) as well as robust identification of PDEs in the large noise regime (with signal-to-noise ratio approaching one in many well-known cases). This is accomplished by discretizing a convolutional weak form of the PDE and exploiting separability of test functions for efficient model identification using the Fast Fourier Transform. The resulting WSINDy algorithm for PDEs has a worst-case computational complexity of $\mathcal{O}(N^{D+1}\log(N))$ for datasets with $N$ points in each of $D+1$ dimensions (i.e. $\mathcal{O}(\log(N))$ operations per datapoint). Furthermore, our Fourier-based implementation reveals a connection between robustness to noise and the spectra of test functions, which we utilize in an \textit{a priori} selection algorithm for test functions. Finally, we introduce a learning algorithm for the threshold in sequential-thresholding least-squares (STLS) that enables model identification from large libraries, and we utilize scale-invariance at the continuum level to identify PDEs from poorly-scaled datasets. We demonstrate WSINDy's robustness, speed and accuracy on several challenging PDEs.