In Computational Fluid Dynamics (CFD), coarse mesh simulations offer computational efficiency but often lack precision. Applying conventional super-resolution to these simulations poses a significant challenge due to the fundamental contrast between downsampling high-resolution images and authentically emulating low-resolution physics. The former method conserves more of the underlying physics, surpassing the usual constraints of real-world scenarios. We propose a novel definition of super-resolution tailored for PDE-based problems. Instead of simply downsampling from a high-resolution dataset, we use coarse-grid simulated data as our input and predict fine-grid simulated outcomes. Employing a physics-infused UNet upscaling method, we demonstrate its efficacy across various 2D-CFD problems such as discontinuity detection in Burger's equation, Methane combustion, and fouling in Industrial heat exchangers. Our method enables the generation of fine-mesh solutions bypassing traditional simulation, ensuring considerable computational saving and fidelity to the original ground truth outcomes. Through diverse boundary conditions during training, we further establish the robustness of our method, paving the way for its broad applications in engineering and scientific CFD solvers.
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This paper analyzes the stability of the class of Time-Accurate and Highly-Stable Explicit Runge-Kutta (TASE-RK) methods, introduced in 2021 by Bassenne et al. (J. Comput. Phys.) for the numerical solution of stiff Initial Value Problems (IVPs). Such numerical methods are easy to implement and require the solution of a limited number of linear systems per step, whose coefficient matrices involve the exact Jacobian $J$ of the problem. To significantly reduce the computational cost of TASE-RK methods without altering their consistency properties, it is possible to replace $J$ with a matrix $A$ (not necessarily tied to $J$) in their formulation, for instance fixed for a certain number of consecutive steps or even constant. However, the stability properties of TASE-RK methods strongly depend on this choice, and so far have been studied assuming $A=J$. In this manuscript, we theoretically investigate the conditional and unconditional stability of TASE-RK methods by considering arbitrary $A$. To this end, we first split the Jacobian as $J=A+B$. Then, through the use of stability diagrams and their connections with the field of values, we analyze both the case in which $A$ and $B$ are simultaneously diagonalizable and not. Numerical experiments, conducted on Partial Differential Equations (PDEs) arising from applications, show the correctness and utility of the theoretical results derived in the paper, as well as the good stability and efficiency of TASE-RK methods when $A$ is suitably chosen.
We consider the problem of efficiently simulating stochastic models of chemical kinetics. The Gillespie Stochastic Simulation algorithm (SSA) is often used to simulate these models, however, in many scenarios of interest, the computational cost quickly becomes prohibitive. This is further exasperated in the Bayesian inference context when estimating parameters of chemical models, as the intractability of the likelihood requires multiple simulations of the underlying system. To deal with issues of computational complexity in this paper, we propose a novel hybrid $\tau$-leap algorithm for simulating well-mixed chemical systems. In particular, the algorithm uses $\tau$-leap when appropriate (high population densities), and SSA when necessary (low population densities, when discrete effects become non-negligible). In the intermediate regime, a combination of the two methods, which leverages the properties of the underlying Poisson formulation, is employed. As illustrated through a number of numerical experiments the hybrid $\tau$ offers significant computational savings when compared to SSA without however sacrificing the overall accuracy. This feature is particularly welcomed in the Bayesian inference context, as it allows for parameter estimation of stochastic chemical kinetics at reduced computational cost.
This work focuses on the numerical approximations of random periodic solutions of stochastic differential equations (SDEs). Under non-globally Lipschitz conditions, we prove the existence and uniqueness of random periodic solutions for the considered equations and its numerical approximations generated by the stochastic theta (ST) methods with theta within (1/2,1]. It is shown that the random periodic solution of each ST method converges strongly in the mean square sense to that of SDEs for all step size. More precisely, the mean square convergence order is 1/2 for SDEs with multiplicative noise and 1 for SDEs with additive noise. Numerical results are finally reported to confirm these theoretical findings.
Anderson acceleration (AA) is a technique for accelerating the convergence of an underlying fixed-point iteration. AA is widely used within computational science, with applications ranging from electronic structure calculation to the training of neural networks. Despite AA's widespread use, relatively little is understood about it theoretically. An important and unanswered question in this context is: To what extent can AA actually accelerate convergence of the underlying fixed-point iteration? While simple enough to state, this question appears rather difficult to answer. For example, it is unanswered even in the simplest (non-trivial) case where the underlying fixed-point iteration consists of applying a two-dimensional affine function. In this note we consider a restarted variant of AA applied to solve symmetric linear systems with restart window of size one. Several results are derived from the analytical solution of a nonlinear eigenvalue problem characterizing residual propagation of the AA iteration. This includes a complete characterization of the method to solve $2 \times 2$ linear systems, rigorously quantifying how the asymptotic convergence factor depends on the initial iterate, and quantifying by how much AA accelerates the underlying fixed-point iteration. We also prove that even if the underlying fixed-point iteration diverges, the associated AA iteration may still converge.
We initiate the study of Boolean function analysis on high-dimensional expanders. We give a random-walk based definition of high-dimensional expansion, which coincides with the earlier definition in terms of two-sided link expanders. Using this definition, we describe an analog of the Fourier expansion and the Fourier levels of the Boolean hypercube for simplicial complexes. Our analog is a decomposition into approximate eigenspaces of random walks associated with the simplicial complexes. Our random-walk definition and the decomposition have the additional advantage that they extend to the more general setting of posets, encompassing both high-dimensional expanders and the Grassmann poset, which appears in recent work on the unique games conjecture. We then use this decomposition to extend the Friedgut-Kalai-Naor theorem to high-dimensional expanders. Our results demonstrate that a constant-degree high-dimensional expander can sometimes serve as a sparse model for the Boolean slice or hypercube, and quite possibly additional results from Boolean function analysis can be carried over to this sparse model. Therefore, this model can be viewed as a derandomization of the Boolean slice, containing only $|X(k-1)|=O(n)$ points in contrast to $\binom{n}{k}$ points in the $(k)$-slice (which consists of all $n$-bit strings with exactly $k$ ones).
We consider the problem of efficiently simulating stochastic models of chemical kinetics. The Gillespie Stochastic Simulation algorithm (SSA) is often used to simulate these models, however, in many scenarios of interest, the computational cost quickly becomes prohibitive. This is further exasperated in the Bayesian inference context when estimating parameters of chemical models, as the intractability of the likelihood requires multiple simulations of the underlying system. To deal with issues of computational complexity in this paper, we propose a novel hybrid $\tau$-leap algorithm for simulating well-mixed chemical systems. In particular, the algorithm uses $\tau$-leap when appropriate (high population densities), and SSA when necessary (low population densities, when discrete effects become non-negligible). In the intermediate regime, a combination of the two methods, which leverages the properties of the underlying Poisson formulation, is employed. As illustrated through a number of numerical experiments the hybrid $\tau$ offers significant computational savings when compared to SSA without however sacrificing the overall accuracy. This feature is particularly welcomed in the Bayesian inference context, as it allows for parameter estimation of stochastic chemical kinetics at reduced computational cost.
Open sets are central to mathematics, especially analysis and topology, in ways few notions are. In most, if not all, computational approaches to mathematics, open sets are only studied indirectly via their 'codes' or 'representations'. In this paper, we study how hard it is to compute, given an arbitrary open set of reals, the most common representation, i.e. a countable set of open intervals. We work in Kleene's higher-order computability theory, which was historically based on the S1-S9 schemes and which now has an intuitive lambda calculus formulation due to the authors. We establish many computational equivalences between on one hand the 'structure' functional that converts open sets to the aforementioned representation, and on the other hand functionals arising from mainstream mathematics, like basic properties of semi-continuous functions, the Urysohn lemma, and the Tietze extension theorem. We also compare these functionals to known operations on regulated and bounded variation functions, and the Lebesgue measure restricted to closed sets. We obtain a number of natural computational equivalences for the latter involving theorems from mainstream mathematics.
Sequential models, such as Recurrent Neural Networks and Neural Ordinary Differential Equations, have long suffered from slow training due to their inherent sequential nature. For many years this bottleneck has persisted, as many thought sequential models could not be parallelized. We challenge this long-held belief with our parallel algorithm that accelerates GPU evaluation of sequential models by up to 3 orders of magnitude faster without compromising output accuracy. The algorithm does not need any special structure in the sequential models' architecture, making it applicable to a wide range of architectures. Using our method, training sequential models can be more than 10 times faster than the common sequential method without any meaningful difference in the training results. Leveraging this accelerated training, we discovered the efficacy of the Gated Recurrent Unit in a long time series classification problem with 17k time samples. By overcoming the training bottleneck, our work serves as the first step to unlock the potential of non-linear sequential models for long sequence problems.
The remarkable practical success of deep learning has revealed some major surprises from a theoretical perspective. In particular, simple gradient methods easily find near-optimal solutions to non-convex optimization problems, and despite giving a near-perfect fit to training data without any explicit effort to control model complexity, these methods exhibit excellent predictive accuracy. We conjecture that specific principles underlie these phenomena: that overparametrization allows gradient methods to find interpolating solutions, that these methods implicitly impose regularization, and that overparametrization leads to benign overfitting. We survey recent theoretical progress that provides examples illustrating these principles in simpler settings. We first review classical uniform convergence results and why they fall short of explaining aspects of the behavior of deep learning methods. We give examples of implicit regularization in simple settings, where gradient methods lead to minimal norm functions that perfectly fit the training data. Then we review prediction methods that exhibit benign overfitting, focusing on regression problems with quadratic loss. For these methods, we can decompose the prediction rule into a simple component that is useful for prediction and a spiky component that is useful for overfitting but, in a favorable setting, does not harm prediction accuracy. We focus specifically on the linear regime for neural networks, where the network can be approximated by a linear model. In this regime, we demonstrate the success of gradient flow, and we consider benign overfitting with two-layer networks, giving an exact asymptotic analysis that precisely demonstrates the impact of overparametrization. We conclude by highlighting the key challenges that arise in extending these insights to realistic deep learning settings.
Zero-shot Learning (ZSL), which aims to predict for those classes that have never appeared in the training data, has arisen hot research interests. The key of implementing ZSL is to leverage the prior knowledge of classes which builds the semantic relationship between classes and enables the transfer of the learned models (e.g., features) from training classes (i.e., seen classes) to unseen classes. However, the priors adopted by the existing methods are relatively limited with incomplete semantics. In this paper, we explore richer and more competitive prior knowledge to model the inter-class relationship for ZSL via ontology-based knowledge representation and semantic embedding. Meanwhile, to address the data imbalance between seen classes and unseen classes, we developed a generative ZSL framework with Generative Adversarial Networks (GANs). Our main findings include: (i) an ontology-enhanced ZSL framework that can be applied to different domains, such as image classification (IMGC) and knowledge graph completion (KGC); (ii) a comprehensive evaluation with multiple zero-shot datasets from different domains, where our method often achieves better performance than the state-of-the-art models. In particular, on four representative ZSL baselines of IMGC, the ontology-based class semantics outperform the previous priors e.g., the word embeddings of classes by an average of 12.4 accuracy points in the standard ZSL across two example datasets (see Figure 4).
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