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Physics-Informed Neural Networks (PINNs) have emerged as a key tool in Scientific Machine Learning since their introduction in 2017, enabling the efficient solution of ordinary and partial differential equations using sparse measurements. Over the past few years, significant advancements have been made in the training and optimization of PINNs, covering aspects such as network architectures, adaptive refinement, domain decomposition, and the use of adaptive weights and activation functions. A notable recent development is the Physics-Informed Kolmogorov-Arnold Networks (PIKANS), which leverage a representation model originally proposed by Kolmogorov in 1957, offering a promising alternative to traditional PINNs. In this review, we provide a comprehensive overview of the latest advancements in PINNs, focusing on improvements in network design, feature expansion, optimization techniques, uncertainty quantification, and theoretical insights. We also survey key applications across a range of fields, including biomedicine, fluid and solid mechanics, geophysics, dynamical systems, heat transfer, chemical engineering, and beyond. Finally, we review computational frameworks and software tools developed by both academia and industry to support PINN research and applications., Comment: physics-informed neural networks, Kolmogorov-Arnold networks, optimization algorithms, separable PINNs, self-adaptive weights, uncertainty quantification

In the field of pharmacokinetics and pharmacodynamics (PKPD) modeling, which plays a pivotal role in the drug development process, traditional models frequently encounter difficulties in fully encapsulating the complexities of drug absorption, distribution, and their impact on targets. Although multi-compartment models are frequently utilized to elucidate intricate drug dynamics, they can also be overly complex. To generalize modeling while maintaining simplicity, we propose an innovative approach that enhances PK and integrated PK-PD modeling by incorporating fractional calculus or time-varying parameter(s), combined with constant or piecewise constant parameters. These approaches effectively model anomalous diffusion, thereby capturing drug trapping and escape rates in heterogeneous tissues, which is a prevalent phenomenon in drug dynamics. Furthermore, this method provides insight into the dynamics of drug in cancer in multi-dose administrations. Our methodology employs a Physics-Informed Neural Network (PINN) and fractional Physics-Informed Neural Networks (fPINNs), integrating ordinary differential equations (ODEs) with integer/fractional derivative order from compartmental modeling with neural networks. This integration optimizes parameter estimation for variables that are time-variant, constant, piecewise constant, or related to the fractional derivative order. The results demonstrate that this methodology offers a robust framework that not only markedly enhances the model's depiction of drug absorption rates and distributed delayed responses but also unlocks different drug-effect dynamics, providing new insights into absorption rates, anomalous diffusion, drug resistance, peristance and pharmacokinetic tolerance, all within a system of just two (fractional) ODEs with explainable results.

The interplay between stochastic processes and optimal control has been extensively explored in the literature. With the recent surge in the use of diffusion models, stochastic processes have increasingly been applied to sample generation. This paper builds on the log transform, known as the Cole-Hopf transform in Brownian motion contexts, and extends it within a more abstract framework that includes a linear operator. Within this framework, we found that the well-known relationship between the Cole-Hopf transform and optimal transport is a particular instance where the linear operator acts as the infinitesimal generator of a stochastic process. We also introduce a novel scenario where the linear operator is the adjoint of the generator, linking to Bayesian inference under specific initial and terminal conditions. Leveraging this theoretical foundation, we develop a new algorithm, named the HJ-sampler, for Bayesian inference for the inverse problem of a stochastic differential equation with given terminal observations. The HJ-sampler involves two stages: (1) solving the viscous Hamilton-Jacobi partial differential equations, and (2) sampling from the associated stochastic optimal control problem. Our proposed algorithm naturally allows for flexibility in selecting the numerical solver for viscous HJ PDEs. We introduce two variants of the solver: the Riccati-HJ-sampler, based on the Riccati method, and the SGM-HJ-sampler, which utilizes diffusion models. We demonstrate the effectiveness and flexibility of the proposed methods by applying them to solve Bayesian inverse problems involving various stochastic processes and prior distributions, including applications that address model misspecifications and quantifying model uncertainty.

We integrate neural operators with diffusion models to address the spectral limitations of neural operators in surrogate modeling of turbulent flows. While neural operators offer computational efficiency, they exhibit deficiencies in capturing high-frequency flow dynamics, resulting in overly smooth approximations. To overcome this, we condition diffusion models on neural operators to enhance the resolution of turbulent structures. Our approach is validated for different neural operators on diverse datasets, including a high Reynolds number jet flow simulation and experimental Schlieren velocimetry. The proposed method significantly improves the alignment of predicted energy spectra with true distributions compared to neural operators alone. Additionally, proper orthogonal decomposition analysis demonstrates enhanced spectral fidelity in space-time. This work establishes a new paradigm for combining generative models with neural operators to advance surrogate modeling of turbulent systems, and it can be used in other scientific applications that involve microstructure and high-frequency content. See our project page: vivekoommen.github.io/NO_DM

Physics-informed machine learning (PIML) has emerged as a promising alternative to classical methods for predicting dynamical systems, offering faster and more generalizable solutions. However, existing models, including recurrent neural networks (RNNs), transformers, and neural operators, face challenges such as long-time integration, long-range dependencies, chaotic dynamics, and extrapolation, to name a few. To this end, this paper introduces state-space models implemented in Mamba for accurate and efficient dynamical system operator learning. Mamba addresses the limitations of existing architectures by dynamically capturing long-range dependencies and enhancing computational efficiency through reparameterization techniques. To extensively test Mamba and compare against another 11 baselines, we introduce several strict extrapolation testbeds that go beyond the standard interpolation benchmarks. We demonstrate Mamba's superior performance in both interpolation and challenging extrapolation tasks. Mamba consistently ranks among the top models while maintaining the lowest computational cost and exceptional extrapolation capabilities. Moreover, we demonstrate the good performance of Mamba for a real-world application in quantitative systems pharmacology for assessing the efficacy of drugs in tumor growth under limited data scenarios. Taken together, our findings highlight Mamba's potential as a powerful tool for advancing scientific machine learning in dynamical systems modeling. (The code will be available at https://github.com/zheyuanhu01/State_Space_Model_Neural_Operator upon acceptance.), Comment: 34 pages

We propose a new two-stage initial-value iterative neural network (IINN) algorithm for solitary wave computations of nonlinear wave equations based on traditional numerical iterative methods and physics-informed neural networks (PINNs). Specifically, the IINN framework consists of two subnetworks, one of which is used to fit a given initial value, and the other incorporates physical information and continues training on the basis of the first subnetwork. Importantly, the IINN method does not require any additional data information including boundary conditions, apart from the given initial value. Corresponding theoretical guarantees are provided to demonstrate the effectiveness of our IINN method. The proposed IINN method is efficiently applied to learn some types of solutions in different nonlinear wave equations, including the one-dimensional (1D) nonlinear Schr\"odinger equations (NLS) equation (with and without potentials), the 1D saturable NLS equation with PT -symmetric optical lattices, the 1D focusing-defocusing coupled NLS equations, the KdV equation, the two-dimensional (2D) NLS equation with potentials, the 2D amended GP equation with a potential, the (2+1)-dimensional KP equation, and the 3D NLS equation with a potential. These applications serve as evidence for the efficacy of our method. Finally, by comparing with the traditional methods, we demonstrate the advantages of the proposed IINN method., Comment: 25 pages, 17 figures

In this paper, we review the new method Physics-Informed Neural Networks (PINNs) that has become the main pillar in scientific machine learning, we present recent practical extensions, and provide a specific example in data-driven discovery of governing differential equations., Comment: Frontiers of Science Awards 2024

Existing neural network models to learn Hamiltonian systems, such as SympNets, although accurate in low-dimensions, struggle to learn the correct dynamics for high-dimensional many-body systems. Herein, we introduce Symplectic Graph Neural Networks (SympGNNs) that can effectively handle system identification in high-dimensional Hamiltonian systems, as well as node classification. SympGNNs combines symplectic maps with permutation equivariance, a property of graph neural networks. Specifically, we propose two variants of SympGNNs: i) G-SympGNN and ii) LA-SympGNN, arising from different parameterizations of the kinetic and potential energy. We demonstrate the capabilities of SympGNN on two physical examples: a 40-particle coupled Harmonic oscillator, and a 2000-particle molecular dynamics simulation in a two-dimensional Lennard-Jones potential. Furthermore, we demonstrate the performance of SympGNN in the node classification task, achieving accuracy comparable to the state-of-the-art. We also empirically show that SympGNN can overcome the oversmoothing and heterophily problems, two key challenges in the field of graph neural networks., Comment: 17 pages, 10 figures

When predicting physical phenomena through simulation, quantification of the total uncertainty due to multiple sources is as crucial as making sure the underlying numerical model is accurate. Possible sources include irreducible aleatoric uncertainty due to noise in the data, epistemic uncertainty induced by insufficient data or inadequate parameterization, and model-form uncertainty related to the use of misspecified model equations. Physics-based regularization interacts in nontrivial ways with aleatoric, epistemic and model-form uncertainty and their combination, and a better understanding of this interaction is needed to improve the predictive performance of physics-informed digital twins that operate under real conditions. With a specific focus on biological and physiological models, this study investigates the decomposition of total uncertainty in the estimation of states and parameters of a differential system simulated with MC X-TFC, a new physics-informed approach for uncertainty quantification based on random projections and Monte-Carlo sampling. MC X-TFC is applied to a six-compartment stiff ODE system, the CVSim-6 model, developed in the context of human physiology. The system is analyzed by progressively removing data while estimating an increasing number of parameters and by investigating total uncertainty under model-form misspecification of non-linear resistance in the pulmonary compartment. In particular, we focus on the interaction between the formulation of the discrepancy term and quantification of model-form uncertainty, and show how additional physics can help in the estimation process. The method demonstrates robustness and efficiency in estimating unknown states and parameters, even with limited, sparse, and noisy data. It also offers great flexibility in integrating data with physics for improved estimation, even in cases of model misspecification.

We propose a novel neural network architecture (TSympOCNet) to address high--dimensional optimal control problems with linear and nonlinear dynamics. An important application of this method is to solve the path planning problem of multi-agent vehicles in real time. The new method extends our previous SympOCNet framework by introducing a time-dependent symplectic network into the architecture. In addition, we propose a more general latent representation, which greatly improves model expressivity based on the universal approximation theorem. We demonstrate the efficacy of TSympOCNet in path planning problems with obstacle and collision avoidance, including systems with Newtonian dynamics and non-convex environments, up to dimension 512. Our method shows significant promise in handling efficiently both complex dynamics and constraints.

The properties of constrained fluids have increasingly gained relevance for applications ranging from materials to biology. In this work, we propose a multiscale model using twin neural networks to investigate the properties of a fluid constrained between solid surfaces with complex shapes. The atomic scale model and the mesoscale model are connected by the coarse-grained potential which is represented by the first neural network. Then we train the second neural network model as a surrogate to predict the velocity profile of the constrained fluid with complex boundary conditions at the mesoscale. The effect of complex boundary conditions on the fluid dynamics properties and the accuracy of the neural network model prediction are systematically investigated. We demonstrate that the neural network-enhanced multiscale framework can connect simulations at atomic scale and mesoscale and reproduce the properties of a constrained fluid at mesoscale. This work provides insight into multiscale model development with the aid of machine learning techniques and the developed model can be used for modern nanotechnology applications such as enhanced oil recovery and porous materials design.

Multi-task learning (MTL) is an inductive transfer mechanism designed to leverage useful information from multiple tasks to improve generalization performance compared to single-task learning. It has been extensively explored in traditional machine learning to address issues such as data sparsity and overfitting in neural networks. In this work, we apply MTL to problems in science and engineering governed by partial differential equations (PDEs). However, implementing MTL in this context is complex, as it requires task-specific modifications to accommodate various scenarios representing different physical processes. To this end, we present a multi-task deep operator network (MT-DeepONet) to learn solutions across various functional forms of source terms in a PDE and multiple geometries in a single concurrent training session. We introduce modifications in the branch network of the vanilla DeepONet to account for various functional forms of a parameterized coefficient in a PDE. Additionally, we handle parameterized geometries by introducing a binary mask in the branch network and incorporating it into the loss term to improve convergence and generalization to new geometry tasks. Our approach is demonstrated on three benchmark problems: (1) learning different functional forms of the source term in the Fisher equation; (2) learning multiple geometries in a 2D Darcy Flow problem and showcasing better transfer learning capabilities to new geometries; and (3) learning 3D parameterized geometries for a heat transfer problem and demonstrate the ability to predict on new but similar geometries. Our MT-DeepONet framework offers a novel approach to solving PDE problems in engineering and science under a unified umbrella based on synergistic learning that reduces the overall training cost for neural operators.

Multiphysics problems that are characterized by complex interactions among fluid dynamics, heat transfer, structural mechanics, and electromagnetics, are inherently challenging due to their coupled nature. While experimental data on certain state variables may be available, integrating these data with numerical solvers remains a significant challenge. Physics-informed neural networks (PINNs) have shown promising results in various engineering disciplines, particularly in handling noisy data and solving inverse problems in partial differential equations (PDEs). However, their effectiveness in forecasting nonlinear phenomena in multiphysics regimes, particularly involving turbulence, is yet to be fully established. This study introduces NeuroSEM, a hybrid framework integrating PINNs with the high-fidelity Spectral Element Method (SEM) solver, Nektar++. NeuroSEM leverages the strengths of both PINNs and SEM, providing robust solutions for multiphysics problems. PINNs are trained to assimilate data and model physical phenomena in specific subdomains, which are then integrated into the Nektar++ solver. We demonstrate the efficiency and accuracy of NeuroSEM for thermal convection in cavity flow and flow past a cylinder. We applied NeuroSEM to the Rayleigh-B\'enard convection system, including cases with missing thermal boundary conditions and noisy datasets, and to real particle image velocimetry (PIV) data to capture flow patterns characterized by horseshoe vortical structures. The framework's plug-and-play nature facilitates its extension to other multiphysics or multiscale problems. Furthermore, NeuroSEM is optimized for efficient execution on emerging integrated GPU-CPU architectures. This hybrid approach enhances the accuracy and efficiency of simulations, making it a powerful tool for tackling complex engineering challenges in various scientific domains.

We propose the Artificial Intelligence Velocimetry-Thermometry (AIVT) method to infer hidden temperature fields from experimental turbulent velocity data. This physics-informed machine learning method enables us to infer continuous temperature fields using only sparse velocity data, hence eliminating the need for direct temperature measurements. Specifically, AIVT is based on physics-informed Kolmogorov-Arnold Networks (not neural networks) and is trained by optimizing a combined loss function that minimizes the residuals of the velocity data, boundary conditions, and the governing equations. We apply AIVT to a unique set of experimental volumetric and simultaneous temperature and velocity data of Rayleigh-B\'enard convection (RBC) that we acquired by combining Particle Image Thermometry and Lagrangian Particle Tracking. This allows us to compare AIVT predictions and measurements directly. We demonstrate that we can reconstruct and infer continuous and instantaneous velocity and temperature fields from sparse experimental data at a fidelity comparable to direct numerical simulations (DNS) of turbulence. This, in turn, enables us to compute important quantities for quantifying turbulence, such as fluctuations, viscous and thermal dissipation, and QR distribution. This paradigm shift in processing experimental data using AIVT to infer turbulent fields at DNS-level fidelity is a promising avenue in breaking the current deadlock of quantitative understanding of turbulence at high Reynolds numbers, where DNS is computationally infeasible., Comment: turbulence, data assimilation, physics-informed machine learning, experimental methods, Kolmogorov-Arnold networks. 50 pages, 8 figures

Hypersonic boundary layer transition using high-order methods for direct numerical simulations (DNS) is largely unexplored, although a few references exist in the literature. Experimental data in the hypersonic regime are scarce, while almost all existing hypersonic codes have low-order accuracy, which could lead to erroneous results in long-time integration and at high Reynolds numbers. Here, we focus on the transition from laminar to turbulent flow, where the Nusselt number may be five times or higher than the Nusselt number in the turbulent regime. The hypersonic flow regime must be modeled accurately using realistic chemistry to predict heat flux on the surface correctly. In this study, we simulate hypersonic boundary layer transition on a flat plate to compute the thermal and shear stresses on the wall. The domain is initialized with a laminar Blasius solution of compressible boundary layer equations. The transition to turbulence is induced using suction and blowing from a thin strip on the wall. Sponge regions are defined at the inflow and outflow boundaries to eliminate the solution contamination due to the reflections of the boundary conditions. In the spanwise direction, periodic boundary conditions are imposed. The numerical method applied here is a sixth-order compact finite difference in the interior of the domain coupled with a fourth-order Runge-Kutta time-stepping scheme for a structured Cartesian grid using staggered variables. The base finite difference code can perform simulations of non-equilibrium hypersonic flows. The numerical scheme is stabilized using the approximate deconvolution model (ADM) and artificial diffusion coefficients. We investigated the effect of non-equilibrium chemistry on the non-linear instability growth with hypersonic boundary layers. We also quantify thermal loads during the boundary layer laminar to turbulent transition for Mach number 10.

Fractional and tempered fractional partial differential equations (PDEs) are effective models of long-range interactions, anomalous diffusion, and non-local effects. Traditional numerical methods for these problems are mesh-based, thus struggling with the curse of dimensionality (CoD). Physics-informed neural networks (PINNs) offer a promising solution due to their universal approximation, generalization ability, and mesh-free training. In principle, Monte Carlo fractional PINN (MC-fPINN) estimates fractional derivatives using Monte Carlo methods and thus could lift CoD. However, this may cause significant variance and errors, hence affecting convergence; in addition, MC-fPINN is sensitive to hyperparameters. In general, numerical methods and specifically PINNs for tempered fractional PDEs are under-developed. Herein, we extend MC-fPINN to tempered fractional PDEs to address these issues, resulting in the Monte Carlo tempered fractional PINN (MC-tfPINN). To reduce possible high variance and errors from Monte Carlo sampling, we replace the one-dimensional (1D) Monte Carlo with 1D Gaussian quadrature, applicable to both MC-fPINN and MC-tfPINN. We validate our methods on various forward and inverse problems of fractional and tempered fractional PDEs, scaling up to 100,000 dimensions. Our improved MC-fPINN/MC-tfPINN using quadrature consistently outperforms the original versions in accuracy and convergence speed in very high dimensions., Comment: 15 pages

We introduce an innovative approach for solving high-dimensional Fokker-Planck-L\'evy (FPL) equations in modeling non-Brownian processes across disciplines such as physics, finance, and ecology. We utilize a fractional score function and Physical-informed neural networks (PINN) to lift the curse of dimensionality (CoD) and alleviate numerical overflow from exponentially decaying solutions with dimensions. The introduction of a fractional score function allows us to transform the FPL equation into a second-order partial differential equation without fractional Laplacian and thus can be readily solved with standard physics-informed neural networks (PINNs). We propose two methods to obtain a fractional score function: fractional score matching (FSM) and score-fPINN for fitting the fractional score function. While FSM is more cost-effective, it relies on known conditional distributions. On the other hand, score-fPINN is independent of specific stochastic differential equations (SDEs) but requires evaluating the PINN model's derivatives, which may be more costly. We conduct our experiments on various SDEs and demonstrate numerical stability and effectiveness of our method in dealing with high-dimensional problems, marking a significant advancement in addressing the CoD in FPL equations., Comment: 16 pages, 1 figure

We introduce a novel two-level overlapping additive Schwarz preconditioner for accelerating the training of scientific machine learning applications. The design of the proposed preconditioner is motivated by the nonlinear two-level overlapping additive Schwarz preconditioner. The neural network parameters are decomposed into groups (subdomains) with overlapping regions. In addition, the network's feed-forward structure is indirectly imposed through a novel subdomain-wise synchronization strategy and a coarse-level training step. Through a series of numerical experiments, which consider physics-informed neural networks and operator learning approaches, we demonstrate that the proposed two-level preconditioner significantly speeds up the convergence of the standard (LBFGS) optimizer while also yielding more accurate machine learning models. Moreover, the devised preconditioner is designed to take advantage of model-parallel computations, which can further reduce the training time., Comment: 24 pages, 9 figures

Kolmogorov-Arnold Networks (KANs) were recently introduced as an alternative representation model to MLP. Herein, we employ KANs to construct physics-informed machine learning models (PIKANs) and deep operator models (DeepOKANs) for solving differential equations for forward and inverse problems. In particular, we compare them with physics-informed neural networks (PINNs) and deep operator networks (DeepONets), which are based on the standard MLP representation. We find that although the original KANs based on the B-splines parameterization lack accuracy and efficiency, modified versions based on low-order orthogonal polynomials have comparable performance to PINNs and DeepONet although they still lack robustness as they may diverge for different random seeds or higher order orthogonal polynomials. We visualize their corresponding loss landscapes and analyze their learning dynamics using information bottleneck theory. Our study follows the FAIR principles so that other researchers can use our benchmarks to further advance this emerging topic.

Neural operator learning models have emerged as very effective surrogates in data-driven methods for partial differential equations (PDEs) across different applications from computational science and engineering. Such operator learning models not only predict particular instances of a physical or biological system in real-time but also forecast classes of solutions corresponding to a distribution of initial and boundary conditions or forcing terms. % DeepONet is the first neural operator model and has been tested extensively for a broad class of solutions, including Riemann problems. Transformers have not been used in that capacity, and specifically, they have not been tested for solutions of PDEs with low regularity. % In this work, we first establish the theoretical groundwork that transformers possess the universal approximation property as operator learning models. We then apply transformers to forecast solutions of diverse dynamical systems with solutions of finite regularity for a plurality of initial conditions and forcing terms. In particular, we consider three examples: the Izhikevich neuron model, the tempered fractional-order Leaky Integrate-and-Fire (LIF) model, and the one-dimensional Euler equation Riemann problem. For the latter problem, we also compare with variants of DeepONet, and we find that transformers outperform DeepONet in accuracy but they are computationally more expensive.

Neural networks are universal approximators that traditionally have been used to learn a map between function inputs and outputs. However, recent research has demonstrated that deep neural networks can be used to approximate operators, learning function-to-function mappings. Creating surrogate models to supplement computationally expensive hypersonic aerothermodynamic models in characterizing the response of flow fields at different angles of attack (AoA) is an ideal application of neural operators. We investigate the use of neural operators to infer flow fields (volume and surface quantities) around a geometry based on a 3D waverider model based on experimental data measured at the Arnold Engineering Development Center (AEDC) Hypervelocity Wind Tunnel Number 9. We use a DeepONet neural operator which consists of two neural networks, commonly called a branch and a trunk network. The final output is the inner product of the output of the branch network and the output of the trunk net. Because the flow field contains shocks across the entire volume, we conduct a two-step training approach of the DeepONet that facilitates accurate approximation of solutions even in the presence of discontinuities. We train various DeepONet models to understand and predict pressure $(p)$, density $(\rho)$, velocity $(u)$, heat flux $(Q_w)$, and total shear stress $(\tau_{w})$ for the AEDC waverider geometry at Ma=7.36 across AoA that range from $-10^{\circ}$ to $10^{\circ}$ for surface quantities and from $-14^{\circ}$ to $14^{\circ}$ for volume quantities., Comment: 71st JANNAF Propulsion Meeting, Oklahoma City, OK, 6-10 May 2024, 10 pages, 6 figures

We extend a recently proposed machine-learning-based iterative solver, i.e. the hybrid iterative transferable solver (HINTS), to solve the scattering problem described by the Helmholtz equation in an exterior domain with a complex absorbing boundary condition. The HINTS method combines neural operators (NOs) with standard iterative solvers, e.g. Jacobi and Gauss-Seidel (GS), to achieve better performance by leveraging the spectral bias of neural networks. In HINTS, some iterations of the conventional iterative method are replaced by inferences of the pre-trained NO. In this work, we employ HINTS to solve the scattering problem for both 2D and 3D problems, where the standard iterative solver fails. We consider square and triangular scatterers of various sizes in 2D, and a cube and a model submarine in 3D. We explore and illustrate the extrapolation capability of HINTS in handling diverse geometries of the scatterer, which is achieved by training the NO on non-scattering scenarios and then deploying it in HINTS to solve scattering problems. The accurate results demonstrate that the NO in HINTS method remains effective without retraining or fine-tuning it whenever a new scatterer is given. Taken together, our results highlight the adaptability and versatility of the extended HINTS methodology in addressing diverse scattering problems.

Physics-Informed Neural Networks (PINNs) have been widely used for solving partial differential equations (PDEs) of different types, including fractional PDEs (fPDES) [29]. Herein, we propose a new general (quasi) Monte Carlo PINN for solving fPDEs on irregular domains. Specifically, instead of approximating fractional derivatives by Monte Carlo approximations of integrals as was done previously in [31], we use a more general Monte Carlo approximation method to solve different fPDEs, which is valid for fractional differentiation under any definition. Moreover, based on the ensemble probability density function, the generated nodes are all located in denser regions near the target point where we perform the differentiation. This has an unexpected connection with known finite difference methods on non-equidistant or nested grids, and hence our method inherits their advantages. At the same time, the generated nodes exhibit a block-like dense distribution, leading to a good computational efficiency of this approach. We present the framework for using this algorithm and apply it to several examples. Our results demonstrate the effectiveness of GMC-PINNs in dealing with irregular domain problems and show a higher computational efficiency compared to the original fPINN method. We also include comparisons with the Monte Carlo fPINN [31]. Finally, we use examples to demonstrate the effectiveness of the method in dealing with fuzzy boundary location problems, and then use the method to solve the coupled 3D fractional Bloch-Torrey equation defined in the ventricular domain of the human brain, and compare the results with classical numerical methods.

Uncertainty quantification (UQ) in scientific machine learning (SciML) combines the powerful predictive power of SciML with methods for quantifying the reliability of the learned models. However, two major challenges remain: limited interpretability and expensive training procedures. We provide a new interpretation for UQ problems by establishing a new theoretical connection between some Bayesian inference problems arising in SciML and viscous Hamilton-Jacobi partial differential equations (HJ PDEs). Namely, we show that the posterior mean and covariance can be recovered from the spatial gradient and Hessian of the solution to a viscous HJ PDE. As a first exploration of this connection, we specialize to Bayesian inference problems with linear models, Gaussian likelihoods, and Gaussian priors. In this case, the associated viscous HJ PDEs can be solved using Riccati ODEs, and we develop a new Riccati-based methodology that provides computational advantages when continuously updating the model predictions. Specifically, our Riccati-based approach can efficiently add or remove data points to the training set invariant to the order of the data and continuously tune hyperparameters. Moreover, neither update requires retraining on or access to previously incorporated data. We provide several examples from SciML involving noisy data and \textit{epistemic uncertainty} to illustrate the potential advantages of our approach. In particular, this approach's amenability to data streaming applications demonstrates its potential for real-time inferences, which, in turn, allows for applications in which the predicted uncertainty is used to dynamically alter the learning process.

We solve high-dimensional steady-state Fokker-Planck equations on the whole space by applying tensor neural networks. The tensor networks are a linear combination of tensor products of one-dimensional feedforward networks or a linear combination of several selected radial basis functions. The use of tensor feedforward networks allows us to efficiently exploit auto-differentiation (in physical variables) in major Python packages while using radial basis functions can fully avoid auto-differentiation, which is rather expensive in high dimensions. We then use the physics-informed neural networks and stochastic gradient descent methods to learn the tensor networks. One essential step is to determine a proper bounded domain or numerical support for the Fokker-Planck equation. To better train the tensor radial basis function networks, we impose some constraints on parameters, which lead to relatively high accuracy. We demonstrate numerically that the tensor neural networks in physics-informed machine learning are efficient for steady-state Fokker-Planck equations from two to ten dimensions.

We investigate the learning dynamics of fully-connected neural networks through the lens of gradient signal-to-noise ratio (SNR), examining the behavior of first-order optimizers like Adam in non-convex objectives. By interpreting the drift/diffusion phases in the information bottleneck theory, focusing on gradient homogeneity, we identify a third phase termed ``total diffusion", characterized by equilibrium in the learning rates and homogeneous gradients. This phase is marked by an abrupt SNR increase, uniform residuals across the sample space and the most rapid training convergence. We propose a residual-based re-weighting scheme to accelerate this diffusion in quadratic loss functions, enhancing generalization. We also explore the information compression phenomenon, pinpointing a significant saturation-induced compression of activations at the total diffusion phase, with deeper layers experiencing negligible information loss. Supported by experimental data on physics-informed neural networks (PINNs), which underscore the importance of gradient homogeneity due to their PDE-based sample inter-dependence, our findings suggest that recognizing phase transitions could refine ML optimization strategies for improved generalization.

The intricate process of bubble growth dynamics involves a broad spectrum of physical phenomena from microscale mechanics of bubble formation to macroscale interplay between bubbles and surrounding thermo-hydrodynamics. Traditional bubble dynamics models including atomistic approaches and continuum-based methods segment the bubble dynamics into distinct scale-specific models. In order to bridge the gap between microscale stochastic fluid models and continuum-based fluid models for bubble dynamics, we develop a composite neural operator model to unify the analysis of nonlinear bubble dynamics across microscale and macroscale regimes by integrating a many-body dissipative particle dynamics (mDPD) model with a continuum-based Rayleigh-Plesset (RP) model through a novel neural network architecture, which consists of a deep operator network for learning the mean behavior of bubble growth subject to pressure variations and a long short-term memory network for learning the statistical features of correlated fluctuations in microscale bubble dynamics. Training and testing data are generated by conducting mDPD and RP simulations for nonlinear bubble dynamics with initial bubble radii ranging from 0.1 to 1.5 micrometers. Results show that the trained composite neural operator model can accurately predict bubble dynamics across scales, with a 99% accuracy for the time evaluation of the bubble radius under varying external pressure while containing correct size-dependent stochastic fluctuations in microscale bubble growth dynamics. The composite neural operator is the first deep learning surrogate for multiscale bubble growth dynamics that can capture correct stochastic fluctuations in microscopic fluid phenomena, which sets a new direction for future research in multiscale fluid dynamics modeling., Comment: 19 pages, 9 figures

We propose a two-scale neural network method for solving partial differential equations (PDEs) with small parameters using physics-informed neural networks (PINNs). We directly incorporate the small parameters into the architecture of neural networks. The proposed method enables solving PDEs with small parameters in a simple fashion, without adding Fourier features or other computationally taxing searches of truncation parameters. Various numerical examples demonstrate reasonable accuracy in capturing features of large derivatives in the solutions caused by small parameters.

The Fokker-Planck (FP) equation is a foundational PDE in stochastic processes. However, curse of dimensionality (CoD) poses challenge when dealing with high-dimensional FP PDEs. Although Monte Carlo and vanilla Physics-Informed Neural Networks (PINNs) have shown the potential to tackle CoD, both methods exhibit numerical errors in high dimensions when dealing with the probability density function (PDF) associated with Brownian motion. The point-wise PDF values tend to decrease exponentially as dimension increases, surpassing the precision of numerical simulations and resulting in substantial errors. Moreover, due to its massive sampling, Monte Carlo fails to offer fast sampling. Modeling the logarithm likelihood (LL) via vanilla PINNs transforms the FP equation into a difficult HJB equation, whose error grows rapidly with dimension. To this end, we propose a novel approach utilizing a score-based solver to fit the score function in SDEs. The score function, defined as the gradient of the LL, plays a fundamental role in inferring LL and PDF and enables fast SDE sampling. Three fitting methods, Score Matching (SM), Sliced SM (SSM), and Score-PINN, are introduced. The proposed score-based SDE solver operates in two stages: first, employing SM, SSM, or Score-PINN to acquire the score; and second, solving the LL via an ODE using the obtained score. Comparative evaluations across these methods showcase varying trade-offs. The proposed method is evaluated across diverse SDEs, including anisotropic OU processes, geometric Brownian, and Brownian with varying eigenspace. We also test various distributions, including Gaussian, Log-normal, Laplace, and Cauchy. The numerical results demonstrate the score-based SDE solver's stability, speed, and performance across different settings, solidifying its potential as a solution to CoD for high-dimensional FP equations., Comment: 22 pages

Developing the proper representations for simulating high-speed flows with strong shock waves, rarefactions, and contact discontinuities has been a long-standing question in numerical analysis. Herein, we employ neural operators to solve Riemann problems encountered in compressible flows for extreme pressure jumps (up to $10^{10}$ pressure ratio). In particular, we first consider the DeepONet that we train in a two-stage process, following the recent work of \cite{lee2023training}, wherein the first stage, a basis is extracted from the trunk net, which is orthonormalized and subsequently is used in the second stage in training the branch net. This simple modification of DeepONet has a profound effect on its accuracy, efficiency, and robustness and leads to very accurate solutions to Riemann problems compared to the vanilla version. It also enables us to interpret the results physically as the hierarchical data-driven produced basis reflects all the flow features that would otherwise be introduced using ad hoc feature expansion layers. We also compare the results with another neural operator based on the U-Net for low, intermediate, and very high-pressure ratios that are very accurate for Riemann problems, especially for large pressure ratios, due to their multiscale nature but computationally more expensive. Overall, our study demonstrates that simple neural network architectures, if properly pre-trained, can achieve very accurate solutions of Riemann problems for real-time forecasting. The source code, along with its corresponding data, can be found at the following URL: https://github.com/apey236/RiemannONet/tree/main

We introduce a new class of hybrid preconditioners for solving parametric linear systems of equations. The proposed preconditioners are constructed by hybridizing the deep operator network, namely DeepONet, with standard iterative methods. Exploiting the spectral bias, DeepONet-based components are harnessed to address low-frequency error components, while conventional iterative methods are employed to mitigate high-frequency error components. Our preconditioning framework comprises two distinct hybridization approaches: direct preconditioning (DP) and trunk basis (TB) approaches. In the DP approach, DeepONet is used to approximate an action of an inverse operator to a vector during each preconditioning step. In contrast, the TB approach extracts basis functions from the trained DeepONet to construct a map to a smaller subspace, in which the low-frequency component of the error can be effectively eliminated. Our numerical results demonstrate that utilizing the TB approach enhances the convergence of Krylov methods by a large margin compared to standard non-hybrid preconditioning strategies. Moreover, the proposed hybrid preconditioners exhibit robustness across a wide range of model parameters and problem resolutions., Comment: 35 pages

This paper explores the impact of biologically plausible neuron models on the performance of Spiking Neural Networks (SNNs) for regression tasks. While SNNs are widely recognized for classification tasks, their application to Scientific Machine Learning and regression remains underexplored. We focus on the membrane component of SNNs, comparing four neuron models: Leaky Integrate-and-Fire, FitzHugh-Nagumo, Izhikevich, and Hodgkin-Huxley. We investigate their effect on SNN accuracy and efficiency for function regression tasks, by using Euler and Runge-Kutta 4th-order approximation schemes. We show how more biologically plausible neuron models improve the accuracy of SNNs while reducing the number of spikes in the system. The latter represents an energetic gain on actual neuromorphic chips since it directly reflects the amount of energy required for the computations.

We introduce a physics-informed neural network (PINN) method to study thermoacoustic interactions leading to combustion instability in combustors. Specifically, we employ a PINN to investigate thermoacoustic interactions in a bluff body anchored flame combustor, representative of ramjet and industrial combustors. Vortex shedding and acoustic oscillations appear in such combustors, and their interactions lead to the phenomenon of vortex-acoustic lock-in. Acoustic pressure fluctuations at three locations and the total flame heat release rate serve as the measured data. The coupled parameterized model is based on the acoustic equations and the van der Pol oscillator for vortex shedding. The PINN was applied in the combustor, where the measurements suitable for a future machine learning application were not anticipated at the time of the experiments, as is the case in the vast majority of available data in the literature. We demonstrate a good performance of PINN in generating the acoustic field (pressure and velocity fluctuations) in the entire spatiotemporal domain, along with estimating all the parameters of the model. Therefore, this PINN-based model can potentially serve as an effective tool in improving existing combustors or designing new thermoacoustically stable and structurally efficient combustors.

Physics-Informed Neural Networks (PINNs) have proven effective in solving partial differential equations (PDEs), especially when some data are available by seamlessly blending data and physics. However, extending PINNs to high-dimensional and even high-order PDEs encounters significant challenges due to the computational cost associated with automatic differentiation in the residual loss. Herein, we address the limitations of PINNs in handling high-dimensional and high-order PDEs by introducing Hutchinson Trace Estimation (HTE). Starting with the second-order high-dimensional PDEs ubiquitous in scientific computing, HTE transforms the calculation of the entire Hessian matrix into a Hessian vector product (HVP). This approach alleviates the computational bottleneck via Taylor-mode automatic differentiation and significantly reduces memory consumption from the Hessian matrix to HVP. We further showcase HTE's convergence to the original PINN loss and its unbiased behavior under specific conditions. Comparisons with Stochastic Dimension Gradient Descent (SDGD) highlight the distinct advantages of HTE, particularly in scenarios with significant variance among dimensions. We further extend HTE to higher-order and higher-dimensional PDEs, specifically addressing the biharmonic equation. By employing tensor-vector products (TVP), HTE efficiently computes the colossal tensor associated with the fourth-order high-dimensional biharmonic equation, saving memory and enabling rapid computation. The effectiveness of HTE is illustrated through experimental setups, demonstrating comparable convergence rates with SDGD under memory and speed constraints. Additionally, HTE proves valuable in accelerating the Gradient-Enhanced PINN (gPINN) version as well as the Biharmonic equation. Overall, HTE opens up a new capability in scientific machine learning for tackling high-order and high-dimensional PDEs., Comment: Published in Computer Methods in Applied Mechanics and Engineering

Discovering mathematical models that characterize the observed behavior of dynamical systems remains a major challenge, especially for systems in a chaotic regime. The challenge is even greater when the physics underlying such systems is not yet understood, and scientific inquiry must solely rely on empirical data. Driven by the need to fill this gap, we develop a framework that learns mathematical expressions modeling complex dynamical behaviors by identifying differential equations from noisy and sparse observable data. We train a small neural network to learn the dynamics of a system, its rate of change in time, and missing model terms, which are used as input for a symbolic regression algorithm to autonomously distill the explicit mathematical terms. This, in turn, enables us to predict the future evolution of the dynamical behavior. The performance of this framework is validated by recovering the right-hand sides and unknown terms of certain complex, chaotic systems such as the well-known Lorenz system, a six-dimensional hyperchaotic system, and the non-autonomous Sprott chaotic system, and comparing them with their known analytical expressions., Comment: 28 pages, 15 figures, 9 tables

Direct numerical simulations (DNS) are accurate but computationally expensive for predicting materials evolution across timescales, due to the complexity of the underlying evolution equations, the nature of multiscale spatio-temporal interactions, and the need to reach long-time integration. We develop a new method that blends numerical solvers with neural operators to accelerate such simulations. This methodology is based on the integration of a community numerical solver with a U-Net neural operator, enhanced by a temporal-conditioning mechanism that enables accurate extrapolation and efficient time-to-solution predictions of the dynamics. We demonstrate the effectiveness of this framework on simulations of microstructure evolution during physical vapor deposition modeled via the phase-field method. Such simulations exhibit high spatial gradients due to the co-evolution of different material phases with simultaneous slow and fast materials dynamics. We establish accurate extrapolation of the coupled solver with up to 16.5$\times$ speed-up compared to DNS. This methodology is generalizable to a broad range of evolutionary models, from solid mechanics, to fluid dynamics, geophysics, climate, and more.

The new polymath Large Language Models (LLMs) can speed-up greatly scientific reviews, possibly using more unbiased quantitative metrics, facilitating cross-disciplinary connections, and identifying emerging trends and research gaps by analyzing large volumes of data. However, at the present time, they lack the required deep understanding of complex methodologies, they have difficulty in evaluating innovative claims, and they are unable to assess ethical issues and conflicts of interest. Herein, we consider 13 GPT-related papers across different scientific domains, reviewed by a human reviewer and SciSpace, a large language model, with the reviews evaluated by three distinct types of evaluators, namely GPT-3.5, a crowd panel, and GPT-4. We found that 50% of SciSpace's responses to objective questions align with those of a human reviewer, with GPT-4 (informed evaluator) often rating the human reviewer higher in accuracy, and SciSpace higher in structure, clarity, and completeness. In subjective questions, the uninformed evaluators (GPT-3.5 and crowd panel) showed varying preferences between SciSpace and human responses, with the crowd panel showing a preference for the human responses. However, GPT-4 rated them equally in accuracy and structure but favored SciSpace for completeness.

Time-To-First-Spike (TTFS) coding in Spiking Neural Networks (SNNs) offers significant advantages in terms of energy efficiency, closely mimicking the behavior of biological neurons. In this work, we delve into the role of skip connections, a widely used concept in Artificial Neural Networks (ANNs), within the domain of SNNs with TTFS coding. Our focus is on two distinct types of skip connection architectures: (1) addition-based skip connections, and (2) concatenation-based skip connections. We find that addition-based skip connections introduce an additional delay in terms of spike timing. On the other hand, concatenation-based skip connections circumvent this delay but produce time gaps between after-convolution and skip connection paths, thereby restricting the effective mixing of information from these two paths. To mitigate these issues, we propose a novel approach involving a learnable delay for skip connections in the concatenation-based skip connection architecture. This approach successfully bridges the time gap between the convolutional and skip branches, facilitating improved information mixing. We conduct experiments on public datasets including MNIST and Fashion-MNIST, illustrating the advantage of the skip connection in TTFS coding architectures. Additionally, we demonstrate the applicability of TTFS coding on beyond image recognition tasks and extend it to scientific machine-learning tasks, broadening the potential uses of SNNs.

Machine learning (ML) is emerging as a transformative tool for the design of architected materials, offering properties that far surpass those achievable through lab-based trial-and-error methods. However, a major challenge in current inverse design strategies is their reliance on extensive computational and/or experimental datasets, which becomes particularly problematic for designing micro-scale stochastic architected materials that exhibit nonlinear mechanical behaviors. Here, we introduce a new end-to-end scientific ML framework, leveraging deep neural operators (DeepONet), to directly learn the relationship between the complete microstructure and mechanical response of architected metamaterials from sparse but high-quality in situ experimental data. The approach facilitates the inverse design of structures tailored to specific nonlinear mechanical behaviors. Results obtained from spinodal microstructures, printed using two-photon lithography, reveal that the prediction error for mechanical responses is within a range of 5 - 10%. Our work underscores that by employing neural operators with advanced micro-mechanics experimental techniques, the design of complex micro-architected materials with desired properties becomes feasible, even in scenarios constrained by data scarcity. Our work marks a significant advancement in the field of materials-by-design, potentially heralding a new era in the discovery and development of next-generation metamaterials with unparalleled mechanical characteristics derived directly from experimental insights., Comment: 29 pages, 5 figures

Uncertainty quantification (UQ) in scientific machine learning (SciML) becomes increasingly critical as neural networks (NNs) are being widely adopted in addressing complex problems across various scientific disciplines. Representative SciML models are physics-informed neural networks (PINNs) and neural operators (NOs). While UQ in SciML has been increasingly investigated in recent years, very few works have focused on addressing the uncertainty caused by the noisy inputs, such as spatial-temporal coordinates in PINNs and input functions in NOs. The presence of noise in the inputs of the models can pose significantly more challenges compared to noise in the outputs of the models, primarily due to the inherent nonlinearity of most SciML algorithms. As a result, UQ for noisy inputs becomes a crucial factor for reliable and trustworthy deployment of these models in applications involving physical knowledge. To this end, we introduce a Bayesian approach to quantify uncertainty arising from noisy inputs-outputs in PINNs and NOs. We show that this approach can be seamlessly integrated into PINNs and NOs, when they are employed to encode the physical information. PINNs incorporate physics by including physics-informed terms via automatic differentiation, either in the loss function or the likelihood, and often take as input the spatial-temporal coordinate. Therefore, the present method equips PINNs with the capability to address problems where the observed coordinate is subject to noise. On the other hand, pretrained NOs are also commonly employed as equation-free surrogates in solving differential equations and Bayesian inverse problems, in which they take functions as inputs. The proposed approach enables them to handle noisy measurements for both input and output functions with UQ.

We address two major challenges in scientific machine learning (SciML): interpretability and computational efficiency. We increase the interpretability of certain learning processes by establishing a new theoretical connection between optimization problems arising from SciML and a generalized Hopf formula, which represents the viscosity solution to a Hamilton-Jacobi partial differential equation (HJ PDE) with time-dependent Hamiltonian. Namely, we show that when we solve certain regularized learning problems with integral-type losses, we actually solve an optimal control problem and its associated HJ PDE with time-dependent Hamiltonian. This connection allows us to reinterpret incremental updates to learned models as the evolution of an associated HJ PDE and optimal control problem in time, where all of the previous information is intrinsically encoded in the solution to the HJ PDE. As a result, existing HJ PDE solvers and optimal control algorithms can be reused to design new efficient training approaches for SciML that naturally coincide with the continual learning framework, while avoiding catastrophic forgetting. As a first exploration of this connection, we consider the special case of linear regression and leverage our connection to develop a new Riccati-based methodology for solving these learning problems that is amenable to continual learning applications. We also provide some corresponding numerical examples that demonstrate the potential computational and memory advantages our Riccati-based approach can provide.

Physics-informed Neural Networks (PINNs) have been shown as a promising approach for solving both forward and inverse problems of partial differential equations (PDEs). Meanwhile, the neural operator approach, including methods such as Deep Operator Network (DeepONet) and Fourier neural operator (FNO), has been introduced and extensively employed in approximating solution of PDEs. Nevertheless, to solve problems consisting of sharp solutions poses a significant challenge when employing these two approaches. To address this issue, we propose in this work a novel framework termed Operator Learning Enhanced Physics-informed Neural Networks (OL-PINN). Initially, we utilize DeepONet to learn the solution operator for a set of smooth problems relevant to the PDEs characterized by sharp solutions. Subsequently, we integrate the pre-trained DeepONet with PINN to resolve the target sharp solution problem. We showcase the efficacy of OL-PINN by successfully addressing various problems, such as the nonlinear diffusion-reaction equation, the Burgers equation and the incompressible Navier-Stokes equation at high Reynolds number. Compared with the vanilla PINN, the proposed method requires only a small number of residual points to achieve a strong generalization capability. Moreover, it substantially enhances accuracy, while also ensuring a robust training process. Furthermore, OL-PINN inherits the advantage of PINN for solving inverse problems. To this end, we apply the OL-PINN approach for solving problems with only partial boundary conditions, which usually cannot be solved by the classical numerical methods, showing its capacity in solving ill-posed problems and consequently more complex inverse problems., Comment: Preprint submitted to Elsevier

Data-driven discovery of governing equations in computational science has emerged as a new paradigm for obtaining accurate physical models and as a possible alternative to theoretical derivations. The recently developed physics-informed neural networks (PINNs) have also been employed to learn governing equations given data across diverse scientific disciplines. Despite the effectiveness of PINNs for discovering governing equations, the physical models encoded in PINNs may be misspecified in complex systems as some of the physical processes may not be fully understood, leading to the poor accuracy of PINN predictions. In this work, we present a general approach to correct the misspecified physical models in PINNs for discovering governing equations, given some sparse and/or noisy data. Specifically, we first encode the assumed physical models, which may be misspecified, then employ other deep neural networks (DNNs) to model the discrepancy between the imperfect models and the observational data. Due to the expressivity of DNNs, the proposed method is capable of reducing the computational errors caused by the model misspecification and thus enables the applications of PINNs in complex systems where the physical processes are not exactly known. Furthermore, we utilize the Bayesian PINNs (B-PINNs) and/or ensemble PINNs to quantify uncertainties arising from noisy and/or gappy data in the discovered governing equations. A series of numerical examples including non-Newtonian channel and cavity flows demonstrate that the added DNNs are capable of correcting the model misspecification in PINNs and thus reduce the discrepancy between the physical models and the observational data. We envision that the proposed approach will extend the applications of PINNs for discovering governing equations in problems where the physico-chemical or biological processes are not well understood.

Electrical submersible pumps (ESPs) are prevalently utilized as artificial lift systems in the oil and gas industry. These pumps frequently encounter multiphase flows comprising a complex mixture of hydrocarbons, water, and sediments. Such mixtures lead to the formation of emulsions, characterized by an effective viscosity distinct from that of the individual phases. Traditional multiphase flow meters, employed to assess these conditions, are burdened by high operational costs and susceptibility to degradation. To this end, this study introduces a physics-informed neural network (PINN) model designed to indirectly estimate the fluid properties, dynamic states, and crucial parameters of an ESP system. A comprehensive structural and practical identifiability analysis was performed to delineate the subset of parameters that can be reliably estimated through the use of intake and discharge pressure measurements from the pump. The efficacy of the PINN model was validated by estimating the unknown states and parameters using these pressure measurements as input data. Furthermore, the performance of the PINN model was benchmarked against the particle filter method utilizing both simulated and experimental data across varying water content scenarios. The comparative analysis suggests that the PINN model holds significant potential as a viable alternative to conventional multiphase flow meters, offering a promising avenue for enhancing operational efficiency and reducing costs in ESP applications.

Deep operator networks (DeepONets, DONs) offer a distinct advantage over traditional neural networks in their ability to be trained on multi-resolution data. This property becomes especially relevant in real-world scenarios where high-resolution measurements are difficult to obtain, while low-resolution data is more readily available. Nevertheless, DeepONets alone often struggle to capture and maintain dependencies over long sequences compared to other state-of-the-art algorithms. We propose a novel architecture, named DON-LSTM, which extends the DeepONet with a long short-term memory network (LSTM). Combining these two architectures, we equip the network with explicit mechanisms to leverage multi-resolution data, as well as capture temporal dependencies in long sequences. We test our method on long-time-evolution modeling of multiple non-linear systems and show that the proposed multi-resolution DON-LSTM achieves significantly lower generalization error and requires fewer high-resolution samples compared to its vanilla counterparts., Comment: 18 pages, 3 figures

Discovering mathematical equations that govern physical and biological systems from observed data is a fundamental challenge in scientific research. We present a new physics-informed framework for parameter estimation and missing physics identification (gray-box) in the field of Systems Biology. The proposed framework -- named AI-Aristotle -- combines eXtreme Theory of Functional Connections (X-TFC) domain-decomposition and Physics-Informed Neural Networks (PINNs) with symbolic regression (SR) techniques for parameter discovery and gray-box identification. We test the accuracy, speed, flexibility and robustness of AI-Aristotle based on two benchmark problems in Systems Biology: a pharmacokinetics drug absorption model, and an ultradian endocrine model for glucose-insulin interactions. We compare the two machine learning methods (X-TFC and PINNs), and moreover, we employ two different symbolic regression techniques to cross-verify our results. While the current work focuses on the performance of AI-Aristotle based on synthetic data, it can equally handle noisy experimental data and can even be used for black-box identification in just a few minutes on a laptop. More broadly, our work provides insights into the accuracy, cost, scalability, and robustness of integrating neural networks with symbolic regressors, offering a comprehensive guide for researchers tackling gray-box identification challenges in complex dynamical systems in biomedicine and beyond.

Physics-informed neural networks (PINNs) have emerged as a new simulation paradigm for fluid flows and are especially effective for inverse and hybrid problems. However, vanilla PINNs often fail in forward problems, especially at high Reynolds (Re) number flows. Herein, we study systematically the classical lid-driven cavity flow at $Re=2,000$, $3,000$ and $5,000$. We observe that vanilla PINNs obtain two classes of solutions, one class that agrees with direct numerical simulations (DNS), and another that is an unstable solution to the Navier-Stokes equations and not physically realizable. We attribute this solution multiplicity to singularities and unbounded vorticity, and we propose regularization methods that restore a unique solution within 1\% difference from the DNS solution. In particular, we introduce a parameterized entropy-viscosity method as artificial eddy viscosity and identify suitable parameters that drive the PINNs solution towards the DNS solution. Furthermore, we solve the inverse problem by subsampling the DNS solution, and identify a new eddy viscosity distribution that leads to velocity and pressure fields almost identical to their DNS counterparts. Surprisingly, a single measurement at a random point suffices to obtain a unique PINNs DNS-like solution even without artificial viscosity, which suggests possible pathways in simulating high Reynolds number turbulent flows using vanilla PINNs.

We introduce a method to convert Physics-Informed Neural Networks (PINNs), commonly used in scientific machine learning, to Spiking Neural Networks (SNNs), which are expected to have higher energy efficiency compared to traditional Artificial Neural Networks (ANNs). We first extend the calibration technique of SNNs to arbitrary activation functions beyond ReLU, making it more versatile, and we prove a theorem that ensures the effectiveness of the calibration. We successfully convert PINNs to SNNs, enabling computational efficiency for diverse regression tasks in solving multiple differential equations, including the unsteady Navier-Stokes equations. We demonstrate great gains in terms of overall efficiency, including Separable PINNs (SPINNs), which accelerate the training process. Overall, this is the first work of this kind and the proposed method achieves relatively good accuracy with low spike rates.

We address the challenge of sound propagation simulations in 3D virtual rooms with moving sources, which have applications in virtual/augmented reality, game audio, and spatial computing. Solutions to the wave equation can describe wave phenomena such as diffraction and interference. However, simulating them using conventional numerical discretization methods with hundreds of source and receiver positions is intractable, making stimulating a sound field with moving sources impractical. To overcome this limitation, we propose using deep operator networks to approximate linear wave-equation operators. This enables the rapid prediction of sound propagation in realistic 3D acoustic scenes with moving sources, achieving millisecond-scale computations. By learning a compact surrogate model, we avoid the offline calculation and storage of impulse responses for all relevant source/listener pairs. Our experiments, including various complex scene geometries, show good agreement with reference solutions, with root mean squared errors ranging from 0.02 Pa to 0.10 Pa. Notably, our method signifies a paradigm shift as no prior machine learning approach has achieved precise predictions of complete wave fields within realistic domains. We anticipate that our findings will drive further exploration of deep neural operator methods, advancing research in immersive user experiences within virtual environments.$, Comment: 25 pages, 10 figures, 4 tables