arXiv subjects

Qiang Du

Publications and source records attributed to Qiang Du.

At least 91 records · Page 5Linked to original sources

arXiv2020

Discovery of Dynamics Using Linear Multistep Methods

Linear multistep methods (LMMs) are popular time discretization techniques for the numerical solution of differential equations. Traditionally they are applied to solve for the state given the dynamics (the forward problem), but here we consider their application for learning the dynamics given the state (the inverse problem). This repurposing of LMMs is largely motivated by growing interest in data-driven modeling of dynamics, but the behavior and analysis of LMMs for discovery turn out to be significantly different from the well-known, existing theory for the forward problem. Assuming a highly idealized setting of being given the exact state with a zero residual of the discrete dynamics, we establish for the first time a rigorous framework based on refined notions of consistency and stability to yield convergence using LMMs for discovery. When applying these concepts to three popular $M-$step LMMs, the Adams-Bashforth, Adams-Moulton, and Backwards Differentiation Formula schemes, the new theory suggests that Adams-Bashforth for $M$ ranging from $1$ and $6$, Adams-Moulton for $M=0$ and $M=1$, and Backwards Differentiation Formula for all positive $M$ are convergent, and, otherwise, the methods are not convergent in general. In addition, we provide numerical experiments to both motivate and substantiate our theoretical analysis.

math.NA↗

arXiv2020

A Reinforced Topic-Aware Convolutional Sequence-to-Sequence Model for Abstractive Text Summarization

In this paper, we propose a deep learning approach to tackle the automatic summarization tasks by incorporating topic information into the convolutional sequence-to-sequence (ConvS2S) model and using self-critical sequence training (SCST) for optimization. Through jointly attending to topics and word-level alignment, our approach can improve coherence, diversity, and informativeness of generated summaries via a biased probability generation mechanism. On the other hand, reinforcement training, like SCST, directly optimizes the proposed model with respect to the non-differentiable metric ROUGE, which also avoids the exposure bias during inference. We carry out the experimental evaluation with state-of-the-art methods over the Gigaword, DUC-2004, and LCSTS datasets. The empirical results demonstrate the superiority of our proposed method in the abstractive summarization.

cs.CL↗

arXiv2020

Maximum bound principles for a class of semilinear parabolic equations and exponential time differencing schemes

The ubiquity of semilinear parabolic equations has been illustrated in their numerous applications ranging from physics, biology, to materials and social sciences. In this paper, we consider a practically desirable property for a class of semilinear parabolic equations of the abstract form $u_t=\mathcal{L}u+f[u]$ with $\mathcal{L}$ being a linear dissipative operator and $f$ being a nonlinear operator in space, namely a time-invariant maximum bound principle, in the sense that the time-dependent solution $u$ preserves for all time a uniform pointwise bound in absolute value imposed by its initial and boundary conditions. We first study an analytical framework for some sufficient conditions on $\mathcal{L}$ and $f$ that lead to such a maximum bound principle for the time-continuous dynamic system of infinite or finite dimensions. Then, we utilize a suitable exponential time differencing approach with a properly chosen generator of contraction semigroup to develop first- and second-order accurate temporal discretization schemes, that satisfy the maximum bound principle unconditionally in the time-discrete setting. Error estimates of the proposed schemes are derived along with their energy stability. Extensions to vector- and matrix-valued systems are also discussed. We demonstrate that the abstract framework and analysis techniques developed here offer an effective and unified approach to study the maximum bound principle of the abstract evolution equation that cover a wide variety of well-known models and their numerical discretization schemes. Some numerical experiments are also carried out to verify the theoretical results.

math.NA↗

arXiv2020

Numerical methods for nonlocal and fractional models

Partial differential equations (PDEs) are used, with huge success, to model phenomena arising across all scientific and engineering disciplines. However, across an equally wide swath, there exist situations in which PDE models fail to adequately model observed phenomena or are not the best available model for that purpose. On the other hand, in many situations, nonlocal models that account for interaction occurring at a distance have been shown to more faithfully and effectively model observed phenomena that involve possible singularities and other anomalies. In this article, we consider a generic nonlocal model, beginning with a short review of its definition, the properties of its solution, its mathematical analysis, and specific concrete examples. We then provide extensive discussions about numerical methods, including finite element, finite difference, and spectral methods, for determining approximate solutions of the nonlocal models considered. In that discussion, we pay particular attention to a special class of nonlocal models that are the most widely studied in the literature, namely those involving fractional derivatives. The article ends with brief considerations of several modeling and algorithmic extensions which serve to show the wide applicability of nonlocal modeling.

math.NA↗

arXiv2020

A non-cooperative meta-modeling game for automated third-party calibrating, validating, and falsifying constitutive laws with parallelized adversarial attacks

The evaluation of constitutive models, especially for high-risk and high-regret engineering applications, requires efficient and rigorous third-party calibration, validation and falsification. While there are numerous efforts to develop paradigms and standard procedures to validate models, difficulties may arise due to the sequential, manual and often biased nature of the commonly adopted calibration and validation processes, thus slowing down data collections, hampering the progress towards discovering new physics, increasing expenses and possibly leading to misinterpretations of the credibility and application ranges of proposed models. This work attempts to introduce concepts from game theory and machine learning techniques to overcome many of these existing difficulties. We introduce an automated meta-modeling game where two competing AI agents systematically generate experimental data to calibrate a given constitutive model and to explore its weakness, in order to improve experiment design and model robustness through competition. The two agents automatically search for the Nash equilibrium of the meta-modeling game in an adversarial reinforcement learning framework without human intervention. By capturing all possible design options of the laboratory experiments into a single decision tree, we recast the design of experiments as a game of combinatorial moves that can be resolved through deep reinforcement learning by the two competing players. Our adversarial framework emulates idealized scientific collaborations and competitions among researchers to achieve a better understanding of the application range of the learned material laws and prevent misinterpretations caused by conventional AI-based third-party validation.

eess.SP↗

arXiv2020

Nonlocal-in-time dynamics and crossover of diffusive regimes

We study a simple nonlocal-in-time dynamic system proposed for the effective modeling of complex diffusive regimes in heterogeneous media. We present its solutions and their commonly studied statistics such as the mean square distance. This interesting model employs a nonlocal operator to replace the conventional first-order time-derivative. It introduces a finite memory effect of a constant length encoded through a kernel function. The nonlocal-in-time operator is related to fractional time derivatives that rely on the entire time-history on one hand, while reduces to, on the other hand, the classical time derivative if the length of the memory window diminishes. This allows us to demonstrate the effectiveness of the nonlocal-in-time model in capturing the crossover widely observed in nature between the initial sub-diffusion and the long time normal diffusion.

math.NA↗

arXiv2020

The Graph Limit of The Minimizer of The Onsager-Machlup Functional and Its Computation

The Onsager-Machlup (OM) functional is well-known for characterizing the most probable transition path of a diffusion process with non-vanishing noise. However, it suffers from a notorious issue that the functional is unbounded below when the specified transition time $T$ goes to infinity. This hinders the interpretation of the results obtained by minimizing the OM functional. We provide a new perspective on this issue. Under mild conditions, we show that although the infimum of the OM functional becomes unbounded when $T$ goes to infinity, the sequence of minimizers does contain convergent subsequences on the space of curves. The graph limit of this minimizing subsequence is an extremal of the abbreviated action functional, which is related to the OM functional via the Maupertuis principle with an optimal energy. We further propose an energy-climbing geometric minimization algorithm (EGMA) which identifies the optimal energy and the graph limit of the transition path simultaneously. This algorithm is successfully applied to several typical examples in rare event studies. Some interesting comparisons with the Freidlin-Wentzell action functional are also made.

math.PR↗

arXiv2020

Stabilizing Traffic via Autonomous Vehicles: A Continuum Mean Field Game Approach

This paper presents scalable traffic stability analysis for both pure autonomous vehicle (AV) traffic and mixed traffic based on continuum traffic flow models. Human vehicles are modeled by a non-equilibrium traffic flow model, i.e., Aw-Rascle-Zhang (ARZ), which is unstable. AVs are modeled by the mean field game which assumes AVs are rational agents with anticipation capacities. It is shown from linear stability analysis and numerical experiments that AVs help stabilize the traffic. Further, we quantify the impact of AV's penetration rate and controller design on the traffic stability. The results may provide insights for AV manufacturers and city planners.

math.OC↗

arXiv2019

Digital Low-Level RF control system for Advanced Light Source Storage Ring

We have commissioned the digital Low Level RF (LLRF) system for storage ring RF at Advanced Light Source at Lawrence Berkeley National Lab (LBNL). The system is composed of 42 synchronous sampling channels for feedback control, diagnostics, and interlocks. The closed loop RF amplitude and phase stability is measured as < 0.1% and < 0.1 degree respectively, and the real-time machine protection interlock latency is measured < 2.5 microsecond. We have also developed PLC-FPGA-EPICS interfaces to support system configurations between hybrid operation modes using two klystrons driving two RF cavities at 500MHz resonance frequency. The deployed LLRF system has been operating since March 2017.

physics.acc-ph↗

arXiv2019

Variational Phase Field Formulations of Polarization and Phase Transition in Ferroelectric Thin Films

Electric field plays an important role in ferroelectric phase transition. There have been numerous phase field formulations attempting to account for electrostatic interactions subject to different boundary conditions. In this paper, we develop new variational forms of the phase field electrostatic energy and the relaxation dynamics of the polarization vector that involves a hybrid representation in both real and Fourier variables. The new formulations avoid ambiguities appeared in earlier studies and lead to much more effective ways to perform variational studies and numerical simulations. Computations of polarization switching in a single domain by applying the new formulations are provided as illustrative examples.

physics.comp-ph↗

arXiv2019

Multiscale Modeling, Homogenization and Nonlocal Effects: Mathematical and Computational Issues

In this work, we review the connection between the subjects of homogenization and nonlocal modeling and discuss the relevant computational issues. By further exploring this connection, we hope to promote the cross fertilization of ideas from the different research fronts. We illustrate how homogenization may help characterizing the nature and the form of nonlocal interactions hypothesized in nonlocal models. We also offer some perspective on how studies of nonlocality may help the development of more effective numerical methods for homogenization.

math.NA↗

arXiv2019

Mathematics of Smoothed Particle Hydrodynamics: a Study via Nonlocal Stokes Equations

Smoothed Particle Hydrodynamics (SPH) is a popular numerical technique developed for simulating complex fluid flows. Among its key ingredients is the use of nonlocal integral relaxations to local differentiations. Mathematical analysis of the corresponding nonlocal models on the continuum level can provide further theoretical understanding of SPH. We present, in this part of a series of works on the mathematics of SPH, a nonlocal relaxation to the conventional linear steady state Stokes system for incompressible viscous flows. The nonlocal continuum model is characterized by a smoothing length $δ$ which measures the range of nonlocal interactions. It serves as a bridge between the discrete approximation schemes that involve a nonlocal integral relaxation and the local continuum models. We show that for a class of carefully chosen nonlocal operators, the resulting nonlocal Stokes equation is well-posed and recovers the original Stokes equation in the local limit when $δ$ approaches zero. We also discuss the implications of our finding on the design of numerical methods.

math.NA↗

arXiv2019

Time-Fractional Allen-Cahn Equations: Analysis and Numerical Methods

In this work, we consider a time-fractional Allen-Cahn equation, where the conventional first order time derivative is replaced by a Caputo fractional derivative with order $α\in(0,1)$. First, the well-posedness and (limited) smoothing property are systematically analyzed, by using the maximal $L^p$ regularity of fractional evolution equations and the fractional Grönwall's inequality. We also show the maximum principle like their conventional local-in-time counterpart. Precisely, the time-fractional equation preserves the property that the solution only takes value between the wells of the double-well potential when the initial data does the same. Second, after discretizing the fractional derivative by backward Euler convolution quadrature, we develop several unconditionally solvable and stable time stepping schemes, i.e., convex splitting scheme, weighted convex splitting scheme and linear weighted stabilized scheme. Meanwhile, we study the discrete energy dissipation property (in a weighted average sense), which is important for gradient flow type models, for the two weighted schemes. Finally, by using a discrete version of fractional Grönwall's inequality and maximal $\ell^p$ regularity, we prove that the convergence rates of those time-stepping schemes are $O(τ^α)$ without any extra regularity assumption on the solution. We also present extensive numerical results to support our theoretical findings and to offer new insight on the time-fractional Allen-Cahn dynamics.

math.NA↗

arXiv2019

The Phase Field Method for Geometric Moving Interfaces and Their Numerical Approximations

This paper surveys recent numerical advances in the phase field method for geometric surface evolution and related geometric nonlinear partial differential equations (PDEs). Instead of describing technical details of various numerical methods and their analyses, the paper presents a holistic overview about the main ideas of phase field modeling, its mathematical foundation, and relationships between the phase field formalism and other mathematical formalisms for geometric moving interface problems, as well as the current state-of-the-art of numerical approximations of various phase field models with an emphasis on discussing the main ideas of numerical analysis techniques. The paper also reviews recent development on adaptive grid methods and various applications of the phase field modeling and their numerical methods in materials science, fluid mechanics, biology and image science.

math.NA↗

arXiv2019

Nonlocal gradient operators with a nonspherical interaction neighborhood and their applications

Nonlocal gradient operators are prototypical nonlocal differential operators thatare very important in the studies of nonlocal models. One of the simplest variational settings for such studies is the nonlocal Dirichlet energies wherein the energy densities are quadratic in the nonlocal gradients. There have been earlier studies to illuminate the link between the coercivity of the Dirichlet energies and the interaction strengths of radially symmetric kernels that constitute nonlocal gradient operators in the form of integral operators. In this work we adopt a different perspective and focus on nonlocal gradient operators with a non-spherical interaction neighborhood. We show that the truncation of the spherical interaction neighborhood to a half sphere helps making nonlocal gradient operators well-defined and the associated nonlocal Dirichlet energies coercive. These become possible, unlike the case with full spherical neighborhoods, without any extra assumption on the strengths of the kernels near the origin. We then present some applications of the nonlocal gradient operators with non-spherical interaction neighborhoods. These include nonlocal linear models in mechanics such as nonlocal isotropic linear elasticity and nonlocal Stokes equations, and a nonlocal extension of the Helmholtz decomposition.

math.AP↗

arXiv2019

A cooperative game for automated learning of elasto-plasticity knowledge graphs and models with AI-guided experimentation

We introduce a multi-agent meta-modeling game to generate data, knowledge, and models that make predictions on constitutive responses of elasto-plastic materials. We introduce a new concept from graph theory where a modeler agent is tasked with evaluating all the modeling options recast as a directed multigraph and find the optimal path that links the source of the directed graph (e.g. strain history) to the target (e.g. stress) measured by an objective function. Meanwhile, the data agent, which is tasked with generating data from real or virtual experiments (e.g. molecular dynamics, discrete element simulations), interacts with the modeling agent sequentially and uses reinforcement learning to design new experiments to optimize the prediction capacity. Consequently, this treatment enables us to emulate an idealized scientific collaboration as selections of the optimal choices in a decision tree search done automatically via deep reinforcement learning.

cs.LG↗

arXiv2019

Using a machine learning approach to determine the space group of a structure from the atomic pair distribution function (PDF)

We present a method for predicting the space group of a structure given a calculated or measured atomic pair distribution function (PDF) from that structure. The method utilizes machine learning models trained on more than 100,000 PDFs calculated from structures in the 45 most heavily represented space groups. In particular, we present a convolutional neural network (CNN) model which yields a promising result that it correctly identifies the space group among the top-6 estimates 91.9~\% of the time. The CNN model also successfully identifies space groups on 12 out of 15 experimental PDFs. We discuss interesting aspects of the failed estimates, which indicate that the CNN is failing in similar ways as conventional indexing algorithms applied to conventional powder diffraction data. This preliminary success of the CNN model shows the possibility of model-independent assessment of PDF data on a wide class of materials.

cond-mat.mtrl-sci↗

arXiv2019

A conforming DG method for linear nonlocal models with integrable kernels

Numerical solution of nonlocal constrained value problems with integrable kernels are considered. These nonlocal problems arise in nonlocal mechanics and nonlocal diffusion. The structure of the true solution to the problem is analyzed first. The analysis leads naturally to a new kind of discontinuous Galerkin method that efficiently solve the problem numerically. This method is shown to be asymptotically compatible. Moreover, it has optimal convergence rate for one dimensional case under very weak assumptions, and almost optimal convergence rate for two dimensional case under mild assumptions.

math.NA↗