arXiv subjects

Chris Rackauckas

Publications and source records attributed to Chris Rackauckas.

At least 19 recordsLinked to original sources

arXiv2026

Scientific Machine Learning-assisted Model Discovery from Telemetry Data

Calibration of dynamic models to data is an important step in building building digital twins of HVAC equipment, thermal loads and control systems. Sometimes, when a model fails to calibrate to data, a possible cause is that the model has made too many sim- plifying assumptions and is missing physics. In this paper we propose a semi-automated approach, called Dyad Model Discovery, that can augment the physical equations of the model with symbolic expressions discovered from the data. We demonstrate this method on a digital twin of a transportation refrigeration unit to improve its predictive performance, trained using telemetry data. An engineer-in-the-loop workflow is proposed, which provides suggestions to the user which can then be accepted or rejected. This is the first AI-assisted engineering design workflow to our knowledge.

cs.CE↗

arXiv2025

NonlinearSolve.jl: High-Performance and Robust Solvers for Systems of Nonlinear Equations in Julia

Efficiently solving nonlinear equations underpins numerous scientific and engineering disciplines, yet scaling these solutions for challenging system models remains a challenge. This paper presents NonlinearSolve.jl -- a suite of high-performance open-source nonlinear equation solvers implemented natively in the Julia programming language. NonlinearSolve.jl distinguishes itself by offering a unified API that accommodates a diverse range of solver specifications alongside features such as automatic algorithm selection based on runtime analysis, support for GPU-accelerated computation through static array kernels, and the utilization of sparse automatic differentiation and Jacobian-free Krylov methods for large-scale problem-solving. Through rigorous comparison with established tools such as PETSc SNES, Sundials KINSOL, and MINPACK, NonlinearSolve.jl demonstrates robustness and efficiency, achieving significant advancements in solving nonlinear equations while being implemented in a high-level programming language. The capabilities of NonlinearSolve.jl unlock new potentials in modeling and simulation across various domains, making it a valuable addition to the computational toolkit of researchers and practitioners alike.

math.NA↗

arXiv2025

C codegen considered unnecessary: go directly to binary, do not pass C. Compilation of Julia code for deployment in model-based engineering

Since time immemorial an old adage has always seemed to ring true: you cannot use a high-level productive programming language like Python or R for real-time control and embedded-systems programming, you must rewrite your program in C. We present a counterexample to this mantra by demonstrating how recent compiler developments in the Julia programming language allow users of Julia and the equation-based modeling language ModelingToolkit to compile and deploy binaries for real-time model-based estimation and control. Contrary to the approach taken by a majority of modeling and simulation tools, we do not generate C code, and instead demonstrate how we may use the native Julia code-generation pipeline through LLVM to compile architecture-specific binaries from high-level code. This approach avoids many of the restrictions typically placed on high-level languages to enable C-code generation. As case studies, we include a nonlinear state estimator derived from an equation-based model which is compiled into a program that performs state estimation for deployment onto a Raspberry Pi, as well as a PID controller library implemented in Julia and compiled into a shared library callable from a C program.

eess.SY↗

arXiv2025

Active Learning Enhanced Surrogate Modeling of Jet Engines in JuliaSim

Surrogate models are effective tools for accelerated design of complex systems. The result of a design optimization procedure using surrogate models can be used to initialize an optimization routine using the full order system. High accuracy of the surrogate model can be advantageous for fast convergence. In this work, we present an active learning approach to produce a very high accuracy surrogate model of a turbofan jet engine, that demonstrates 0.1\% relative error for all quantities of interest. We contrast this with a surrogate model produced using a more traditional brute-force data generation approach.

cs.CE↗

arXiv2023

Differentiable modeling to unify machine learning and physical models and advance Geosciences

Process-Based Modeling (PBM) and Machine Learning (ML) are often perceived as distinct paradigms in the geosciences. Here we present differentiable geoscientific modeling as a powerful pathway toward dissolving the perceived barrier between them and ushering in a paradigm shift. For decades, PBM offered benefits in interpretability and physical consistency but struggled to efficiently leverage large datasets. ML methods, especially deep networks, presented strong predictive skills yet lacked the ability to answer specific scientific questions. While various methods have been proposed for ML-physics integration, an important underlying theme -- differentiable modeling -- is not sufficiently recognized. Here we outline the concepts, applicability, and significance of differentiable geoscientific modeling (DG). "Differentiable" refers to accurately and efficiently calculating gradients with respect to model variables, critically enabling the learning of high-dimensional unknown relationships. DG refers to a range of methods connecting varying amounts of prior knowledge to neural networks and training them together, capturing a different scope than physics-guided machine learning and emphasizing first principles. Preliminary evidence suggests DG offers better interpretability and causality than ML, improved generalizability and extrapolation capability, and strong potential for knowledge discovery, while approaching the performance of purely data-driven ML. DG models require less training data while scaling favorably in performance and efficiency with increasing amounts of data. With DG, geoscientists may be better able to frame and investigate questions, test hypotheses, and discover unrecognized linkages.

cs.LG↗

arXiv2023

Robust Parameter Estimation for Rational Ordinary Differential Equations

We present a new approach for estimating parameters in rational ODE models from given (measured) time series data. In typical existing approaches, an initial guess for the parameter values is made from a given search interval. Then, in a loop, the corresponding outputs are computed by solving the ODE numerically, followed by computing the error from the given time series data. If the error is small, the loop terminates and the parameter values are returned. Otherwise, heuristics/theories are used to possibly improve the guess and continue the loop. These approaches tend to be non-robust in the sense that their accuracy depend on the search interval and the true parameter values; furthermore, they cannot handle the case where the parameters are locally identifiable. In this paper, we propose a new approach, which does not suffer from the above non-robustness. In particular, it does not require making good initial guesses for the parameter values or specifying search intervals. Instead, it uses differential algebra, interpolation of the data using rational functions, and multivariate polynomial system solving. We also compare the performance of the resulting software with several other estimation software packages.

cs.MS↗

arXiv2023

Physics-enhanced deep surrogates for partial differential equations

Many physics and engineering applications demand Partial Differential Equations (PDE) property evaluations that are traditionally computed with resource-intensive high-fidelity numerical solvers. Data-driven surrogate models provide an efficient alternative but come with a significant cost of training. Emerging applications would benefit from surrogates with an improved accuracy-cost tradeoff, while studied at scale. Here we present a "physics-enhanced deep-surrogate" ("PEDS") approach towards developing fast surrogate models for complex physical systems, which is described by PDEs. Specifically, a combination of a low-fidelity, explainable physics simulator and a neural network generator is proposed, which is trained end-to-end to globally match the output of an expensive high-fidelity numerical solver. Experiments on three exemplar testcases, diffusion, reaction-diffusion, and electromagnetic scattering models, show that a PEDS surrogate can be up to 3$\times$ more accurate than an ensemble of feedforward neural networks with limited data ($\approx 10^3$ training points), and reduces the training data need by at least a factor of 100 to achieve a target error of 5%. Experiments reveal that PEDS provides a general, data-driven strategy to bridge the gap between a vast array of simplified physical models with corresponding brute-force numerical solvers modeling complex systems, offering accuracy, speed, data efficiency, as well as physical insights into the process.

cs.LG↗

arXiv2023

Locally Regularized Neural Differential Equations: Some Black Boxes Were Meant to Remain Closed!

Implicit layer deep learning techniques, like Neural Differential Equations, have become an important modeling framework due to their ability to adapt to new problems automatically. Training a neural differential equation is effectively a search over a space of plausible dynamical systems. However, controlling the computational cost for these models is difficult since it relies on the number of steps the adaptive solver takes. Most prior works have used higher-order methods to reduce prediction timings while greatly increasing training time or reducing both training and prediction timings by relying on specific training algorithms, which are harder to use as a drop-in replacement due to strict requirements on automatic differentiation. In this manuscript, we use internal cost heuristics of adaptive differential equation solvers at stochastic time points to guide the training toward learning a dynamical system that is easier to integrate. We "close the black-box" and allow the use of our method with any adjoint technique for gradient calculations of the differential equation solution. We perform experimental studies to compare our method to global regularization to show that we attain similar performance numbers without compromising the flexibility of implementation on ordinary differential equations (ODEs) and stochastic differential equations (SDEs). We develop two sampling strategies to trade off between performance and training time. Our method reduces the number of function evaluations to 0.556-0.733x and accelerates predictions by 1.3-2x.

cs.LG↗

arXiv2023

Efficient hybrid modeling and sorption model discovery for non-linear advection-diffusion-sorption systems: A systematic scientific machine learning approach

This study presents a systematic machine learning approach for creating efficient hybrid models and discovering sorption uptake models in non-linear advection-diffusion-sorption systems. It demonstrates an effective method to train these complex systems using gradient based optimizers, adjoint sensitivity analysis, and JIT-compiled vector Jacobian products, combined with spatial discretization and adaptive integrators. Sparse and symbolic regression were employed to identify missing functions in the artificial neural network. The robustness of the proposed method was tested on an in-silico data set of noisy breakthrough curve observations of fixed-bed adsorption, resulting in a well-fitted hybrid model. The study successfully reconstructed sorption uptake kinetics using sparse and symbolic regression, and accurately predicted breakthrough curves using identified polynomials, highlighting the potential of the proposed framework for discovering sorption kinetic law structures.

cs.CE↗

arXiv2023

A Practitioner's Guide to Bayesian Inference in Pharmacometrics using Pumas

This paper provides a comprehensive tutorial for Bayesian practitioners in pharmacometrics using Pumas workflows. We start by giving a brief motivation of Bayesian inference for pharmacometrics highlighting limitations in existing software that Pumas addresses. We then follow by a description of all the steps of a standard Bayesian workflow for pharmacometrics using code snippets and examples. This includes: model definition, prior selection, sampling from the posterior, prior and posterior simulations and predictions, counter-factual simulations and predictions, convergence diagnostics, visual predictive checks, and finally model comparison with cross-validation. Finally, the background and intuition behind many advanced concepts in Bayesian statistics are explained in simple language. This includes many important ideas and precautions that users need to keep in mind when performing Bayesian analysis. Many of the algorithms, codes, and ideas presented in this paper are highly applicable to clinical research and statistical learning at large but we chose to focus our discussions on pharmacometrics in this paper to have a narrower scope in mind and given the nature of Pumas as a software primarily for pharmacometricians.

stat.AP↗

arXiv2023

Automatic Differentiation of Programs with Discrete Randomness

Automatic differentiation (AD), a technique for constructing new programs which compute the derivative of an original program, has become ubiquitous throughout scientific computing and deep learning due to the improved performance afforded by gradient-based optimization. However, AD systems have been restricted to the subset of programs that have a continuous dependence on parameters. Programs that have discrete stochastic behaviors governed by distribution parameters, such as flipping a coin with probability $p$ of being heads, pose a challenge to these systems because the connection between the result (heads vs tails) and the parameters ($p$) is fundamentally discrete. In this paper we develop a new reparameterization-based methodology that allows for generating programs whose expectation is the derivative of the expectation of the original program. We showcase how this method gives an unbiased and low-variance estimator which is as automated as traditional AD mechanisms. We demonstrate unbiased forward-mode AD of discrete-time Markov chains, agent-based models such as Conway's Game of Life, and unbiased reverse-mode AD of a particle filter. Our code package is available at https://github.com/gaurav-arya/StochasticAD.jl.

cs.LG↗

arXiv2022

DelayDiffEq: Generating Delay Differential Equation Solvers via Recursive Embedding of Ordinary Differential Equation Solvers

Traditional solvers for delay differential equations (DDEs) are designed around only a single method and do not effectively use the infrastructure of their more-developed ordinary differential equation (ODE) counterparts. In this work we present DelayDiffEq, a Julia package for numerically solving delay differential equations (DDEs) which leverages the multitude of numerical algorithms in OrdinaryDiffEq for solving both stiff and non-stiff ODEs, and manages to solve challenging stiff DDEs. We describe how compiling the ODE integrator within itself, and accounting for discontinuity propagation, leads to a design that is effective for DDEs while using all of the ODE internals. We highlight some difficulties that a numerical DDE solver has to address, and explain how DelayDiffEq deals with these problems. We show how DelayDiffEq is able to solve difficult equations, how its stiff DDE solvers give efficiency on problems with time-scale separation, and how the design allows for generality and flexibility in usage such as being repurposed for generating solvers for stochastic delay differential equations.

math.NA↗

arXiv2022

ReservoirComputing.jl: An Efficient and Modular Library for Reservoir Computing Models

We introduce ReservoirComputing.jl, an open source Julia library for reservoir computing models. The software offers a great number of algorithms presented in the literature, and allows to expand on them with both internal and external tools in a simple way. The implementation is highly modular, fast and comes with a comprehensive documentation, which includes reproduced experiments from literature. The code and documentation are hosted on Github under an MIT license https://github.com/SciML/ReservoirComputing.jl.

cs.CE↗

arXiv2022

ModelingToolkit: A Composable Graph Transformation System For Equation-Based Modeling

Getting good performance out of numerical equation solvers requires that the user has provided stable and efficient functions representing their model. However, users should not be trusted to write good code. In this manuscript we describe ModelingToolkit (MTK), a symbolic equation-based modeling system which allows for composable transformations to generate stable, efficient, and parallelized model implementations. MTK blurs the lines of traditional symbolic computing by acting directly on a user's numerical code. We show the ability to apply graph algorithms for automatically parallelizing and performing index reduction on code written for differential-algebraic equation (DAE) solvers, "fixing" the performance and stability of the model without requiring any changes to on the user's part. We demonstrate how composable model transformations can be combined with automated data-driven surrogate generation techniques, allowing machine learning methods to generate accelerated approximate models within an acausal modeling framework. These reduced models are shown to outperform the Dymola Modelica compiler on an HVAC model by 590x at 3\% error. Together, this demonstrates MTK as a system for bringing the latest research in graph transformations directly to modeling applications.

cs.MS↗

arXiv2022

Bayesian Neural Ordinary Differential Equations

Recently, Neural Ordinary Differential Equations has emerged as a powerful framework for modeling physical simulations without explicitly defining the ODEs governing the system, but instead learning them via machine learning. However, the question: "Can Bayesian learning frameworks be integrated with Neural ODE's to robustly quantify the uncertainty in the weights of a Neural ODE?" remains unanswered. In an effort to address this question, we primarily evaluate the following categories of inference methods: (a) The No-U-Turn MCMC sampler (NUTS), (b) Stochastic Gradient Hamiltonian Monte Carlo (SGHMC) and (c) Stochastic Langevin Gradient Descent (SGLD). We demonstrate the successful integration of Neural ODEs with the above Bayesian inference frameworks on classical physical systems, as well as on standard machine learning datasets like MNIST, using GPU acceleration. On the MNIST dataset, we achieve a posterior sample accuracy of 98.5% on the test ensemble of 10,000 images. Subsequently, for the first time, we demonstrate the successful integration of variational inference with normalizing flows and Neural ODEs, leading to a powerful Bayesian Neural ODE object. Finally, considering a predator-prey model and an epidemiological system, we demonstrate the probabilistic identification of model specification in partially-described dynamical systems using universal ordinary differential equations. Together, this gives a scientific machine learning tool for probabilistic estimation of epistemic uncertainties.

cs.LG↗

arXiv2022

Symbolic-Numeric Integration of Univariate Expressions based on Sparse Regression

Most computer algebra systems (CAS) support symbolic integration as core functionality. The majority of the integration packages use a combination of heuristic algebraic and rule-based (integration table) methods. In this paper, we present a hybrid (symbolic-numeric) methodology to calculate the indefinite integrals of univariate expressions. The primary motivation for this work is to add symbolic integration functionality to a modern CAS (the symbolic manipulation packages of SciML, the Scientific Machine Learning ecosystem of the Julia programming language), which is mainly designed toward numerical and machine learning applications and has a different set of features than traditional CAS. The symbolic part of our method is based on the combination of candidate terms generation (borrowed from the Homotopy operators theory) with rule-based expression transformations provided by the underlying CAS. The numeric part is based on sparse-regression, a component of Sparse Identification of Nonlinear Dynamics (SINDy) technique. We show that this system can solve a large variety of common integration problems using only a few dozen basic integration rules.

cs.SC↗

arXiv2022

AbstractDifferentiation.jl: Backend-Agnostic Differentiable Programming in Julia

No single Automatic Differentiation (AD) system is the optimal choice for all problems. This means informed selection of an AD system and combinations can be a problem-specific variable that can greatly impact performance. In the Julia programming language, the major AD systems target the same input and thus in theory can compose. Hitherto, switching between AD packages in the Julia Language required end-users to familiarize themselves with the user-facing API of the respective packages. Furthermore, implementing a new, usable AD package required AD package developers to write boilerplate code to define convenience API functions for end-users. As a response to these issues, we present AbstractDifferentiation.jl for the automatized generation of an extensive, unified, user-facing API for any AD package. By splitting the complexity between AD users and AD developers, AD package developers only need to implement one or two primitive definitions to support various utilities for AD users like Jacobians, Hessians and lazy product operators from native primitives such as pullbacks or pushforwards, thus removing tedious -- but so far inevitable -- boilerplate code, and enabling the easy switching and composing between AD implementations for end-users.

cs.MS↗

arXiv2021

NeuralPDE: Automating Physics-Informed Neural Networks (PINNs) with Error Approximations

Physics-informed neural networks (PINNs) are an increasingly powerful way to solve partial differential equations, generate digital twins, and create neural surrogates of physical models. In this manuscript we detail the inner workings of NeuralPDE.jl and show how a formulation structured around numerical quadrature gives rise to new loss functions which allow for adaptivity towards bounded error tolerances. We describe the various ways one can use the tool, detailing mathematical techniques like using extended loss functions for parameter estimation and operator discovery, to help potential users adopt these PINN-based techniques into their workflow. We showcase how NeuralPDE uses a purely symbolic formulation so that all of the underlying training code is generated from an abstract formulation, and show how to make use of GPUs and solve systems of PDEs. Afterwards we give a detailed performance analysis which showcases the trade-off between training techniques on a large set of PDEs. We end by focusing on a complex multiphysics example, the Doyle-Fuller-Newman (DFN) Model, and showcase how this PDE can be formulated and solved with NeuralPDE. Together this manuscript is meant to be a detailed and approachable technical report to help potential users of the technique quickly get a sense of the real-world performance trade-offs and use cases of the PINN techniques.

cs.MS↗