arXiv subjects

George Karniadakis

Publications and source records attributed to George Karniadakis.

28 records · Page 2Linked to original sources

arXiv2022

Machine Learning in Heterogeneous Porous Materials

The "Workshop on Machine learning in heterogeneous porous materials" brought together international scientific communities of applied mathematics, porous media, and material sciences with experts in the areas of heterogeneous materials, machine learning (ML) and applied mathematics to identify how ML can advance materials research. Within the scope of ML and materials research, the goal of the workshop was to discuss the state-of-the-art in each community, promote crosstalk and accelerate multi-disciplinary collaborative research, and identify challenges and opportunities. As the end result, four topic areas were identified: ML in predicting materials properties, and discovery and design of novel materials, ML in porous and fractured media and time-dependent phenomena, Multi-scale modeling in heterogeneous porous materials via ML, and Discovery of materials constitutive laws and new governing equations. This workshop was part of the AmeriMech Symposium series sponsored by the National Academies of Sciences, Engineering and Medicine and the U.S. National Committee on Theoretical and Applied Mechanics.

cs.LG↗

arXiv2021

A physics-informed variational DeepONet for predicting the crack path in brittle materials

Failure trajectories, identifying the probable failure zones, and damage statistics are some of the key quantities of relevance in brittle fracture applications. High-fidelity numerical solvers that reliably estimate these relevant quantities exist but they are computationally demanding requiring a high resolution of the crack. Moreover, independent intensive simulations need to be carried out even for a small change in domain parameters and/or material properties. Therefore, fast and generalizable surrogate models are needed to alleviate the computational burden but the discontinuous nature of fracture mechanics presents a major challenge to developing such models. We propose a physics-informed variational formulation of DeepONet (V-DeepONet) for brittle fracture analysis. V-DeepONet is trained to map the initial configuration of the defect to the relevant fields of interests (e.g., damage and displacement fields). Once the network is trained, the entire global solution can be rapidly obtained for any initial crack configuration and loading steps on that domain. While the original DeepONet is solely data-driven, we take a different path to train the V-DeepONet by imposing the governing equations in variational form and we also use some labelled data. We demonstrate the effectiveness of V-DeepOnet through two benchmarks of brittle fracture, and we verify its accuracy using results from high-fidelity solvers. Encoding the physical laws and also some data to train the network renders the surrogate model capable of accurately performing both interpolation and extrapolation tasks, considering that fracture modeling is very sensitive to fluctuations. The proposed hybrid training of V-DeepONet is superior to state-of-the-art methods and can be applied to a wide array of dynamical systems with complex responses.

cs.LG↗

arXiv2021

Theory and simulation of electrokinetic fluctuations in electrolyte solutions at the mesoscale

Electrolyte solutions play an important role in energy storage devices, whose performance highly relies on the electrokinetic processes at sub-micron scales.\ Although fluctuations and stochastic features become more critical at small scales, the long-range Coulomb interactions pose a particular challenge for both theoretical analysis and simulation of fluid systems with fluctuating hydrodynamic and electrostatic interactions. Here, we present a theoretical framework based on the Landau-Lifshitz theory to derive closed-form expressions of fluctuation correlations in electrolyte solutions, indicating significantly different decorrelation processes of ionic concentration fluctuations from hydrodynamic fluctuations, which provides insights for understanding transport phenomena of coupled fluctuating hydrodynamics and electrokinetics. Furthermore, we simulate fluctuating electrokinetic systems using both molecular dynamics (MD) with explicit ions and mesoscopic charged dissipative particle dynamics (cDPD) with semi-implicit ions, from which we identify that the spatial probability density functions of local charge density follow Gamma distribution at sub-nanometer scale (i.e., 0.3 nm) and converge to Gaussian distribution above nanometer scales (i.e., 1.55 nm), indicating the existence of a lower limit of length scale for mesoscale models using Gaussian fluctuations. The temporal correlation functions of both hydrodynamic and electrokinetic fluctuations are computed from all-atom MD and mesoscale cDPD simulations, showing a good agreement with the theoretical predictions based on the linearized fluctuating hydrodynamics theory.

cond-mat.soft↗

arXiv2020

Multiscale modeling meets machine learning: What can we learn?

Machine learning is increasingly recognized as a promising technology in the biological, biomedical, and behavioral sciences. There can be no argument that this technique is incredibly successful in image recognition with immediate applications in diagnostics including electrophysiology, radiology, or pathology, where we have access to massive amounts of annotated data. However, machine learning often performs poorly in prognosis, especially when dealing with sparse data. This is a field where classical physics-based simulation seems to remain irreplaceable. In this review, we identify areas in the biomedical sciences where machine learning and multiscale modeling can mutually benefit from one another: Machine learning can integrate physics-based knowledge in the form of governing equations, boundary conditions, or constraints to manage ill-posted problems and robustly handle sparse and noisy data; multiscale modeling can integrate machine learning to create surrogate models, identify system dynamics and parameters, analyze sensitivities, and quantify uncertainty to bridge the scales and understand the emergence of function. With a view towards applications in the life sciences, we discuss the state of the art of combining machine learning and multiscale modeling, identify applications and opportunities, raise open questions, and address potential challenges and limitations. We anticipate that it will stimulate discussion within the community of computational mechanics and reach out to other disciplines including mathematics, statistics, computer science, artificial intelligence, biomedicine, systems biology, and precision medicine to join forces towards creating robust and efficient models for biological systems.

physics.bio-ph↗

arXiv2019

Learning functionals via LSTM neural networks for predicting vessel dynamics in extreme sea states

Predicting motions of vessels in extreme sea states represents one of the most challenging problems in naval hydrodynamics. It involves computing complex nonlinear wave-body interactions, hence taxing heavily computational resources. Here, we put forward a new simulation paradigm by training recurrent type neural networks (RNNs) that take as input the stochastic wave elevation at a certain sea state and output the main vessel motions, e.g., pitch, heave and roll. We first compare the performance of standard RNNs versus GRU and LSTM neural networks (NNs) and show that LSTM NNs lead to the best performance. We then examine the testing error of two representative vessels, a catamaran in sea state 1 and a battleship in sea state 8. We demonstrate that good accuracy is achieved for both cases in predicting the vessel motions for unseen wave elevations. We train the NNs with expensive CFD simulations offline, but upon training, the prediction of the vessel dynamics online can be obtained at a fraction of a second. This work is motivated by the universal approximation theorem for functionals [1], and it is the first implementation of such theory to realistic engineering problems.

cs.LG↗

arXiv2019

Highly-scalable, physics-informed GANs for learning solutions of stochastic PDEs

Uncertainty quantification for forward and inverse problems is a central challenge across physical and biomedical disciplines. We address this challenge for the problem of modeling subsurface flow at the Hanford Site by combining stochastic computational models with observational data using physics-informed GAN models. The geographic extent, spatial heterogeneity, and multiple correlation length scales of the Hanford Site require training a computationally intensive GAN model to thousands of dimensions. We develop a hierarchical scheme for exploiting domain parallelism, map discriminators and generators to multiple GPUs, and employ efficient communication schemes to ensure training stability and convergence. We developed a highly optimized implementation of this scheme that scales to 27,500 NVIDIA Volta GPUs and 4584 nodes on the Summit supercomputer with a 93.1% scaling efficiency, achieving peak and sustained half-precision rates of 1228 PF/s and 1207 PF/s.

physics.comp-ph↗

arXiv2019

Integrating Machine Learning and Multiscale Modeling: Perspectives, Challenges, and Opportunities in the Biological, Biomedical, and Behavioral Sciences

Fueled by breakthrough technology developments, the biological, biomedical, and behavioral sciences are now collecting more data than ever before. There is a critical need for time- and cost-efficient strategies to analyze and interpret these data to advance human health. The recent rise of machine learning as a powerful technique to integrate multimodality, multifidelity data, and reveal correlations between intertwined phenomena presents a special opportunity in this regard. However, classical machine learning techniques often ignore the fundamental laws of physics and result in ill-posed problems or non-physical solutions. Multiscale modeling is a successful strategy to integrate multiscale, multiphysics data and uncover mechanisms that explain the emergence of function. However, multiscale modeling alone often fails to efficiently combine large data sets from different sources and different levels of resolution. We show how machine learning and multiscale modeling can complement each other to create robust predictive models that integrate the underlying physics to manage ill-posed problems and explore massive design spaces. We critically review the current literature, highlight applications and opportunities, address open questions, and discuss potential challenges and limitations in four overarching topical areas: ordinary differential equations, partial differential equations, data-driven approaches, and theory-driven approaches. Towards these goals, we leverage expertise in applied mathematics, computer science, computational biology, biophysics, biomechanics, engineering mechanics, experimentation, and medicine. Our multidisciplinary perspective suggests that integrating machine learning and multiscale modeling can provide new insights into disease mechanisms, help identify new targets and treatment strategies, and inform decision making for the benefit of human health.

q-bio.QM↗

arXiv2019

Machine Learning of Space-Fractional Differential Equations

Data-driven discovery of "hidden physics" -- i.e., machine learning of differential equation models underlying observed data -- has recently been approached by embedding the discovery problem into a Gaussian Process regression of spatial data, treating and discovering unknown equation parameters as hyperparameters of a modified "physics informed" Gaussian Process kernel. This kernel includes the parametrized differential operators applied to a prior covariance kernel. We extend this framework to linear space-fractional differential equations. The methodology is compatible with a wide variety of fractional operators in $\mathbb{R}^d$ and stationary covariance kernels, including the Matern class, and can optimize the Matern parameter during training. We provide a user-friendly and feasible way to perform fractional derivatives of kernels, via a unified set of d-dimensional Fourier integral formulas amenable to generalized Gauss-Laguerre quadrature. The implementation of fractional derivatives has several benefits. First, it allows for discovering fractional-order PDEs for systems characterized by heavy tails or anomalous diffusion, bypassing the analytical difficulty of fractional calculus. Data sets exhibiting such features are of increasing prevalence in physical and financial domains. Second, a single fractional-order archetype allows for a derivative of arbitrary order to be learned, with the order itself being a parameter in the regression. This is advantageous even when used for discovering integer-order equations; the user is not required to assume a "dictionary" of derivatives of various orders, and directly controls the parsimony of the models being discovered. We illustrate on several examples, including fractional-order interpolation of advection-diffusion and modeling relative stock performance in the S&P 500 with alpha-stable motion via a fractional diffusion equation.

cs.LG↗

arXiv2016

Systematic parameter inference in stochastic mesoscopic modeling

We propose a method to efficiently determine the optimal coarse-grained force field in mesoscopic stochastic simulations of Newtonian fluid and polymer melt systems modeled by dissipative particle dynamics (DPD) and energy conserving dissipative particle dynamics (eDPD). The response surfaces of various target properties (viscosity, diffusivity, pressure, etc.) with respect to model parameters are constructed based on the generalized polynomial chaos (gPC) expansion using simulation results on sampling points (e.g., individual parameter sets). To alleviate the computational cost to evaluate the target properties, we employ the compressive sensing method to compute the coefficients of the dominant gPC terms given the prior knowledge that the coefficients are sparse. The proposed method shows comparable accuracy with the standard probabilistic collocation method (PCM) while it imposes a much weaker restriction on the number of the simulation samples especially for systems with high dimensional parametric space. Fully access to the response surfaces within the confidence range enables us to infer the optimal force parameters given the desirable values of target properties at the macroscopic scale. Moreover, it enables us to investigate the intrinsic relationship between the model parameters, identify possible degeneracies in the parameter space, and optimize the model by eliminating model redundancies. The proposed method provides an efficient alternative approach for constructing mesoscopic models by inferring model parameters to recover target properties of the physics systems (e.g., from experimental measurements), where those force field parameters and formulation cannot be derived from the microscopic level in a straight forward way.

physics.comp-ph↗

arXiv2016

Deep Multi-fidelity Gaussian Processes

We develop a novel multi-fidelity framework that goes far beyond the classical AR(1) Co-kriging scheme of Kennedy and O'Hagan (2000). Our method can handle general discontinuous cross-correlations among systems with different levels of fidelity. A combination of multi-fidelity Gaussian Processes (AR(1) Co-kriging) and deep neural networks enables us to construct a method that is immune to discontinuities. We demonstrate the effectiveness of the new technology using standard benchmark problems designed to resemble the outputs of complicated high- and low-fidelity codes.

cs.LG↗