arXiv subjects

Guannan Zhang

Publications and source records attributed to Guannan Zhang.

At least 109 records · Page 6Linked to original sources

arXiv2021

A Feynman-Kac based numerical method for the exit time probability of a class of transport problems

The exit time probability, which gives the likelihood that an initial condition leaves a prescribed region of the phase space of a dynamical system at, or before, a given time, is arguably one of the most natural and important transport problems. Here we present an accurate and efficient numerical method for computing this probability for systems described by non-autonomous (time-dependent) stochastic differential equations (SDEs) or their equivalent Fokker-Planck partial differential equations. The method is based on the direct approximation of the Feynman-Kac formula that establishes a link between the adjoint Fokker-Planck equation and the forward SDE. The Feynman-Kac formula is approximated using the Gauss-Hermite quadrature rules and piecewise cubic Hermite interpolating polynomials, and a GPU accelerated matrix representation is used to compute the entire time evolution of the exit time probability using a single pass of the algorithm. The method is unconditionally stable, exhibits second-order convergence in space, first-order convergence in time, and is straightforward to parallelize. Applications are presented to the advection-diffusion of a passive tracer in a fluid flow exhibiting chaotic advection, and to the runaway acceleration of electrons in a plasma in the presence of an electric field, collisions, and radiation damping. Benchmarks against analytical solutions as well as comparisons with explicit and implicit finite difference standard methods for the adjoint Fokker-Planck equation are presented.

physics.comp-ph↗

arXiv2021

A Scalable Gradient-Free Method for Bayesian Experimental Design with Implicit Models

Bayesian experimental design (BED) is to answer the question that how to choose designs that maximize the information gathering. For implicit models, where the likelihood is intractable but sampling is possible, conventional BED methods have difficulties in efficiently estimating the posterior distribution and maximizing the mutual information (MI) between data and parameters. Recent work proposed the use of gradient ascent to maximize a lower bound on MI to deal with these issues. However, the approach requires a sampling path to compute the pathwise gradient of the MI lower bound with respect to the design variables, and such a pathwise gradient is usually inaccessible for implicit models. In this paper, we propose a novel approach that leverages recent advances in stochastic approximate gradient ascent incorporated with a smoothed variational MI estimator for efficient and robust BED. Without the necessity of pathwise gradients, our approach allows the design process to be achieved through a unified procedure with an approximate gradient for implicit models. Several experiments show that our approach outperforms baseline methods, and significantly improves the scalability of BED in high-dimensional problems.

cs.LG↗

arXiv2021

A Hybrid Gradient Method to Designing Bayesian Experiments for Implicit Models

Bayesian experimental design (BED) aims at designing an experiment to maximize the information gathering from the collected data. The optimal design is usually achieved by maximizing the mutual information (MI) between the data and the model parameters. When the analytical expression of the MI is unavailable, e.g., having implicit models with intractable data distributions, a neural network-based lower bound of the MI was recently proposed and a gradient ascent method was used to maximize the lower bound. However, the approach in Kleinegesse et al., 2020 requires a pathwise sampling path to compute the gradient of the MI lower bound with respect to the design variables, and such a pathwise sampling path is usually inaccessible for implicit models. In this work, we propose a hybrid gradient approach that leverages recent advances in variational MI estimator and evolution strategies (ES) combined with black-box stochastic gradient ascent (SGA) to maximize the MI lower bound. This allows the design process to be achieved through a unified scalable procedure for implicit models without sampling path gradients. Several experiments demonstrate that our approach significantly improves the scalability of BED for implicit models in high-dimensional design space.

cs.LG↗

arXiv2020

A directional Gaussian smoothing optimization method for computational inverse design in nanophotonics

Local-gradient-based optimization approaches lack nonlocal exploration ability required for escaping from local minima in non-convex landscapes. A directional Gaussian smoothing (DGS) approach was recently proposed by the authors (Zhang et al., 2020) and used to define a truly nonlocal gradient, referred to as the DGS gradient, in order to enable nonlocal exploration in high-dimensional black-box optimization. Promising results show that replacing the traditional local gradient with the nonlocal DGS gradient can significantly improve the performance of gradient-based methods in optimizing highly multi-modal loss functions. However, the current DGS method is designed for unbounded and unconstrained optimization problems, making it inapplicable to real-world engineering design optimization problems where the tuning parameters are often bounded and the loss function is usually constrained by physical processes. In this work, we propose to extend the DGS approach to the constrained inverse design framework in order to find a better design. The proposed framework has its advantages in portability and flexibility to naturally incorporate the parameterization, physics simulation, and objective formulation together to build up an effective inverse design workflow. A series of adaptive strategies for smoothing radius and learning rate updating are developed to improve the computational efficiency and robustness. To enable a clear binarized design, a dynamic growth mechanism is imposed on the projection strength in parameterization. Our methodology is demonstrated by an example of designing a nanoscale wavelength demultiplexer and shows superior performance compared to the state-of-the-art approaches. By incorporating volume constraints, the optimized design achieves an equivalently high performance but significantly reduces the amount of material usage.

physics.app-ph↗

arXiv2020

Scalable Deep-Learning-Accelerated Topology Optimization for Additively Manufactured Materials

Topology optimization (TO) is a popular and powerful computational approach for designing novel structures, materials, and devices. Two computational challenges have limited the applicability of TO to a variety of industrial applications. First, a TO problem often involves a large number of design variables to guarantee sufficient expressive power. Second, many TO problems require a large number of expensive physical model simulations, and those simulations cannot be parallelized. To address these issues, we propose a general scalable deep-learning (DL) based TO framework, referred to as SDL-TO, which utilizes parallel schemes in high performance computing (HPC) to accelerate the TO process for designing additively manufactured (AM) materials. Unlike the existing studies of DL for TO, our framework accelerates TO by learning the iterative history data and simultaneously training on the mapping between the given design and its gradient. The surrogate gradient is learned by utilizing parallel computing on multiple CPUs incorporated with a distributed DL training on multiple GPUs. The learned TO gradient enables a fast online update scheme instead of an expensive update based on the physical simulator or solver. Using a local sampling strategy, we achieve to reduce the intrinsic high dimensionality of the design space and improve the training accuracy and the scalability of the SDL-TO framework. The method is demonstrated by benchmark examples and AM materials design for heat conduction. The proposed SDL-TO framework shows competitive performance compared to the baseline methods but significantly reduces the computational cost by a speed up of around 8.6x over the standard TO implementation.

cs.CE↗

arXiv2020

AdaDGS: An adaptive black-box optimization method with a nonlocal directional Gaussian smoothing gradient

The local gradient points to the direction of the steepest slope in an infinitesimal neighborhood. An optimizer guided by the local gradient is often trapped in local optima when the loss landscape is multi-modal. A directional Gaussian smoothing (DGS) approach was recently proposed in (Zhang et al., 2020) and used to define a truly nonlocal gradient, referred to as the DGS gradient, for high-dimensional black-box optimization. Promising results show that replacing the traditional local gradient with the DGS gradient can significantly improve the performance of gradient-based methods in optimizing highly multi-modal loss functions. However, the optimal performance of the DGS gradient may rely on fine tuning of two important hyper-parameters, i.e., the smoothing radius and the learning rate. In this paper, we present a simple, yet ingenious and efficient adaptive approach for optimization with the DGS gradient, which removes the need of hyper-parameter fine tuning. Since the DGS gradient generally points to a good search direction, we perform a line search along the DGS direction to determine the step size at each iteration. The learned step size in turn will inform us of the scale of function landscape in the surrounding area, based on which we adjust the smoothing radius accordingly for the next iteration. We present experimental results on high-dimensional benchmark functions, an airfoil design problem and a game content generation problem. The AdaDGS method has shown superior performance over several the state-of-the-art black-box optimization methods.

cs.LG↗

arXiv2020

A Novel Evolution Strategy with Directional Gaussian Smoothing for Blackbox Optimization

We propose an improved evolution strategy (ES) using a novel nonlocal gradient operator for high-dimensional black-box optimization. Standard ES methods with $d$-dimensional Gaussian smoothing suffer from the curse of dimensionality due to the high variance of Monte Carlo (MC) based gradient estimators. To control the variance, Gaussian smoothing is usually limited in a small region, so existing ES methods lack nonlocal exploration ability required for escaping from local minima. We develop a nonlocal gradient operator with directional Gaussian smoothing (DGS) to address this challenge. The DGS conducts 1D nonlocal explorations along $d$ orthogonal directions in $\mathbb{R}^d$, each of which defines a nonlocal directional derivative as a 1D integral. We then use Gauss-Hermite quadrature, instead of MC sampling, to estimate the $d$ 1D integrals to ensure high accuracy (i.e., small variance). Our method enables effective nonlocal exploration to facilitate the global search in high-dimensional optimization. We demonstrate the superior performance of our method in three sets of examples, including benchmark functions for global optimization, and real-world science and engineering applications.

math.OC↗

arXiv2020

Accelerating Reinforcement Learning with a Directional-Gaussian-Smoothing Evolution Strategy

Evolution strategy (ES) has been shown great promise in many challenging reinforcement learning (RL) tasks, rivaling other state-of-the-art deep RL methods. Yet, there are two limitations in the current ES practice that may hinder its otherwise further capabilities. First, most current methods rely on Monte Carlo type gradient estimators to suggest search direction, where the policy parameter is, in general, randomly sampled. Due to the low accuracy of such estimators, the RL training may suffer from slow convergence and require more iterations to reach optimal solution. Secondly, the landscape of reward functions can be deceptive and contains many local maxima, causing ES algorithms to prematurely converge and be unable to explore other parts of the parameter space with potentially greater rewards. In this work, we employ a Directional Gaussian Smoothing Evolutionary Strategy (DGS-ES) to accelerate RL training, which is well-suited to address these two challenges with its ability to i) provide gradient estimates with high accuracy, and ii) find nonlocal search direction which lays stress on large-scale variation of the reward function and disregards local fluctuation. Through several benchmark RL tasks demonstrated herein, we show that DGS-ES is highly scalable, possesses superior wall-clock time, and achieves competitive reward scores to other popular policy gradient and ES approaches.

cs.LG↗

arXiv2020

A sparse-grid probabilistic scheme for approximation of the runaway probability of electrons in fusion tokamak simulation

Runaway electrons (RE) generated during magnetic disruptions present a major threat to the safe operation of plasma nuclear fusion reactors. A critical aspect of understanding RE dynamics is to calculate the runaway probability, i.e., the probability that an electron in the phase space will runaway on, or before, a prescribed time. Such probability can be obtained by solving the adjoint equation of the underlying Fokker-Planck equation that controls the electron dynamics. In this effort, we present a sparse-grid probabilistic scheme for computing the runaway probability. The key ingredient of our approach is to represent the solution of the adjoint equation as a conditional expectation, such that discretizing the differential operator reduces to the approximation of a set of integrals. Adaptive sparse grid interpolation is utilized to approximate the map from the phase space to the runaway probability. The main novelties of this effort are the integration of the sparse-grid method into the probabilistic numerical scheme for computing escape probability, as well as the demonstration in computing RE probabilities. Two numerical examples are given to illustrate that the proposed method can achieve $\mathcal{O}(Δt)$ convergence, as well as the adaptive refinement strategy can effectively handle the sharp transition layer between the runaway and non-runaway regions.

physics.comp-ph↗

arXiv2019

Robust data-driven approach for predicting the configurational energy of high entropy alloys

High entropy alloys (HEAs) have been increasingly attractive as promising next-generation materials due to their various excellent properties. It's necessary to essentially characterize the degree of chemical ordering and identify order-disorder transitions through efficient simulation and modeling of thermodynamics. In this study, a robust data-driven framework based on Bayesian approaches is proposed and demonstrated on the accurate and efficient prediction of configurational energy of high entropy alloys. The proposed effective pair interaction (EPI) model with ensemble sampling is used to map the configuration and its corresponding energy. Given limited data calculated by first-principles calculations, Bayesian regularized regression not only offers an accurate and stable prediction but also effectively quantifies the uncertainties associated with EPI parameters. Compared with the arbitrary determination of model complexity, we further conduct a physical feature selection to identify the truncation of coordination shells in EPI model using Bayesian information criterion. The results achieve efficient and robust performance in predicting the configurational energy, particularly given small data. The developed methodology is applied to study a series of refractory HEAs, i.e. NbMoTaW, NbMoTaWV and NbMoTaWTi where it is demonstrated how dataset size affects the confidence we can place in statistical estimates of configurational energy when data are sparse.

cond-mat.mtrl-sci↗

arXiv2019

Learning nonlinear level sets for dimensionality reduction in function approximation

We developed a Nonlinear Level-set Learning (NLL) method for dimensionality reduction in high-dimensional function approximation with small data. This work is motivated by a variety of design tasks in real-world engineering applications, where practitioners would replace their computationally intensive physical models (e.g., high-resolution fluid simulators) with fast-to-evaluate predictive machine learning models, so as to accelerate the engineering design processes. There are two major challenges in constructing such predictive models: (a) high-dimensional inputs (e.g., many independent design parameters) and (b) small training data, generated by running extremely time-consuming simulations. Thus, reducing the input dimension is critical to alleviate the over-fitting issue caused by data insufficiency. Existing methods, including sliced inverse regression and active subspace approaches, reduce the input dimension by learning a linear coordinate transformation; our main contribution is to extend the transformation approach to a nonlinear regime. Specifically, we exploit reversible networks (RevNets) to learn nonlinear level sets of a high-dimensional function and parameterize its level sets in low-dimensional spaces. A new loss function was designed to utilize samples of the target functions' gradient to encourage the transformed function to be sensitive to only a few transformed coordinates. The NLL approach is demonstrated by applying it to three 2D functions and two 20D functions for showing the improved approximation accuracy with the use of nonlinear transformation, as well as to an 8D composite material design problem for optimizing the buckling-resistance performance of composite shells of rocket inter-stages.

math.FA↗

arXiv2018

Non-intrusive inference reduced order model for fluids using linear multistep neural network

In this effort we propose a data-driven learning framework for reduced order modeling of fluid dynamics. Designing accurate and efficient reduced order models for nonlinear fluid dynamic problems is challenging for many practical engineering applications. Classical projection-based model reduction methods generate reduced systems by projecting full-order differential operators into low-dimensional subspaces. However, these techniques usually lead to severe instabilities in the presence of highly nonlinear dynamics, which dramatically deteriorates the accuracy of the reduced-order models. In contrast, our new framework exploits linear multistep networks, based on implicit Adams-Moulton schemes, to construct the reduced system. The advantage is that the method optimally approximates the full order model in the low-dimensional space with a given supervised learning task. Moreover, our approach is non-intrusive, such that it can be applied to other complex nonlinear dynamical systems with sophisticated legacy codes. We demonstrate the performance of our method through the numerical simulation of a two-dimensional flow past a circular cylinder with Reynolds number Re = 100. The results reveal that the new data-driven model is significantly more accurate than standard projection-based approaches.

physics.comp-ph↗

arXiv2018

A fluid-kinetic framework for self-consistent runaway-electron simulations

The problem of self-consistently coupling kinetic runaway-electron physics to the macroscopic evolution of the plasma is addressed by dividing the electron population into a bulk and a tail. A probabilistic closure is adopted to determine the coupling between the bulk and the tail populations, preserving them both as genuine, non-negative distribution functions. Macroscopic one-fluid equations and the kinetic equation for the runaway-electron population are then derived, now displaying sink and source terms due to transfer of electrons between the bulk and the tail.

physics.plasm-ph↗

arXiv2018

A Domain-Decomposition Model Reduction Method for Linear Convection-Diffusion Equations with Random Coefficients

We develop a domain-decomposition model reduction method for linear steady-state convection-diffusion equations with random coefficients. Of particular interest to this effort are the diffusion equations with random diffusivities, and the convection-dominated transport equations with random velocities. We investigate the equations with two types of random fields, i.e., colored noises and discrete white noises, both of which can lead to high-dimensional parametric dependence. The motivation is to use domain decomposition to exploit low-dimensional structures of local problems in the sub-domains, such that the total number of expensive PDE solves can be greatly reduced. Our objective is to develop an efficient model reduction method to simultaneously handle high-dimensionality and irregular behaviors of the stochastic PDEs under consideration. The advantages of our method lie in three aspects: (i) online-offline decomposition, i.e., the online cost is independent of the size of the triangle mesh; (ii) operator approximation for handling non-affine and high-dimensional random fields; (iii) effective strategy to capture irregular behaviors, e.g., sharp transitions of the PDE solution. Two numerical examples will be provided to demonstrate the advantageous performance of our method.

math.NA↗

arXiv2017

An improved discrete least-squares/reduced-basis method for parameterized elliptic PDEs

It is shown that the computational efficiency of the discrete least-squares (DLS) approximation of solutions of stochastic elliptic PDEs is improved by incorporating a reduced-basis method into the DLS framework. The goal is to recover the entire solution map from the parameter space to the finite element space. To this end, first, a reduced-basis solution using a weak greedy algorithm is constructed, then a DLS approximation is determined by evaluating the reduced-basis approximation instead of the full finite element approximation. The main advantage of the new approach is that one only need apply the DLS operator to the coefficients of the reduced-basis expansion, resulting in huge savings in both the storage of the DLS coefficients and the online cost of evaluating the DLS approximation. In addition, the recently developed quasi-optimal polynomial space is also adopted in the new approach, resulting in superior convergence rates for a wider class of problems than previous analyzed. Numerical experiments are provided that illustrate the theoretical results.

math.NA↗

arXiv2017

A backward Monte-Carlo method for time-dependent runaway electron simulations

Kinetic descriptions of runaway electrons (RE) are usually based on Fokker-Planck models that determine the probability distribution function (PDF) of RE in 2-dimensional momentum space. Despite of the simplification involved, the Fokker-Planck equation can rarely be solved analytically and direct numerical approaches (e.g., continuum and particle-based Monte Carlo (MC)) can be time consuming, especially in the computation of asymptotic-type observables including the runaway probability, the slowing-down and runaway mean times, and the energy limit probability. Here we present a novel backward MC approach to these problems based on backward stochastic differential equations (BSDEs) that describe the dynamics of the runaway probability by means of the Feynman-Kac theory. The key ingredient of the backward MC algorithm is to place all the particles in a runaway state and simulate them backward from the terminal time to the initial time. As such, our approach can provide much faster convergence than direct MC methods (by significantly reducing the number of particles required to achieve a prescribed accuracy) while at the same time maintaining the advantages of particle-based methods (compared to continuum approaches). The proposed algorithm is unconditionally stable, can be parallelized as easy as the direct MC method, and its extension to dimensions higher than two is straightforward, thus paving the way for conducting large-scale RE simulation.

physics.plasm-ph↗

arXiv2017

On the Lebesgue Constant of Weighted Leja Points for Lagrange Interpolation on Unbounded Domains

This work focuses on weighted Lagrange interpolation on an unbounded domain, and analyzes the Lebesgue constant for a sequence of weighted Leja points. The standard Leja points are a nested sequence of points defined on a compact subset of the real line, and can be extended to unbounded domains with the introduction of a weight function $w:\mathbb{R}\rightarrow [0,1]$. Due to a simple recursive formulation in one dimension, such abscissas provide a foundation for high-dimensional approximation methods such as sparse grid collocation, deterministic least squares, and compressed sensing. Just as in the unweighted case of interpolation on a compact domain, we use results from potential theory to prove that the Lebesgue constant for the Leja points grows subexponentially with the number of interpolation nodes.

math.NA↗

arXiv2016

Explicit cost bounds of stochastic Galerkin approximations for parameterized PDEs with random coefficients

This work analyzes the overall computational complexity of the stochastic Galerkin finite element method (SGFEM) for approximating the solution of parameterized elliptic partial differential equations with both affine and non-affine random coefficients. To compute the fully discrete solution, such approaches employ a Galerkin projection in both the deterministic and stochastic domains, produced here by a combination of finite elements and a global orthogonal basis, defined on an isotopic total degree index set, respectively. To account for the sparsity of the resulting system, we present a rigorous cost analysis that considers the total number of coupled finite element systems that must be simultaneously solved in the SGFEM. However, to maintain sparsity as the coefficient becomes increasingly nonlinear in the parameterization, it is necessary to also approximate the coefficient by an additional orthogonal expansion. In this case we prove a rigorous complexity estimate for the number of floating point operations (FLOPs) required per matrix-vector multiplication of the coupled system. Based on such complexity estimates we also develop explicit cost bounds in terms of FLOPs to solve the stochastic Galerkin (SG) systems to a prescribed tolerance, which are used to compare with the minimal complexity estimates of a stochastic collocation finite element method (SCFEM), shown in our previous work [16]. Finally, computational evidence complements the theoretical estimates and supports our conclusion that, in the case that the coefficient is affine, the coupled SG system can be solved more efficiently than the decoupled SC systems. However, as the coefficient becomes more nonlinear, it becomes prohibitively expensive to obtain an approximation with the SGFEM.

math.NA↗