Forward uncertainty quantification (UQ) for partial differential equations is a many-query task that requires a significant number of model evaluations. The objective of this work is to mitigate the computational cost of UQ for a 3D-1D multiscale computational model of microcirculation. To this purpose, we present a deep learning enhanced multi-fidelity Monte Carlo (DL-MFMC) method that integrates the information of a multiscale full-order model (FOM) with that coming from a deep learning enhanced non-intrusive projection-based reduced order model (ROM). The latter is constructed by leveraging on proper orthogonal decomposition (POD) and mesh-informed neural networks (previously developed by the authors and co-workers), integrating diverse architectures that approximate POD coefficients while introducing fine-scale corrections for the microstructures. The DL-MFMC approach provides a robust estimator of specific quantities of interest and their associated uncertainties, with optimal management of computational resources. In particular, the computational budget is efficiently divided between training and sampling, ensuring a reliable estimation process suitably exploiting the ROM speed-up. Here, we apply the DL-MFMC technique to accelerate the estimation of biophysical quantities regarding oxygen transfer and radiotherapy outcomes. Compared to classical Monte Carlo methods, the proposed approach shows remarkable speed-ups and a substantial reduction of the overall computational cost.
We introduce data structures and algorithms to count numerical inaccuracies arising from usage of floating numbers described in IEEE 754. Here we describe how to estimate precision for some collection of functions most commonly used for array manipulations and training of neural networks. For highly optimized functions like matrix multiplication, we provide a fast estimation of precision and some hint how the estimation can be strengthened.
We present a full space-time numerical solution of the advection-diffusion equation using a continuous Galerkin finite element method. The Galerkin/least-square method is employed to ensure stability of the discrete variational problem. In the full space-time formulation, time is considered another dimension, and the time derivative is interpreted as an additional advection term of the field variable. We derive a priori error estimates and illustrate spatio-temporal convergence with several numerical examples. We also derive a posteriori error estimates, which coupled with adaptive space-time mesh refinement provide efficient and accurate solutions. The accuracy of the space-time solutions is illustrated against analytical solutions as well as against numerical solutions using a conventional time-marching algorithm.
We deal with an initial-boundary value problem for the multidimensional acoustic wave equation, with the variable speed of sound. For a three-level semi-explicit in time higher-order vector compact scheme, we prove stability and derive 4th order error bound in the enlarged energy norm. This scheme is three-point in each spatial direction, and it exploits additional sought functions which approximate 2nd order non-mixed spatial derivatives of the solution to the equation. At the first time level, a similar two-level in time scheme is applied, with no derivatives of the data. No iterations are required to implement the scheme. We also present results of various 3D numerical experiments that demonstrate a very high accuracy of the scheme for smooth data, its advantages in the error behavior over the classical explicit 2nd order scheme for nonsmooth data as well and an example of the wave in a layered medium initiated by the Ricker-type wavelet source function.
This paper is concerned with structure-preserving numerical approximations for a class of nonlinear nonlocal Fokker-Planck equations, which admit a gradient flow structure and find application in diverse contexts. The solutions, representing density distributions, must be non-negative and satisfy a specific energy dissipation law. We design an arbitrary high-order discontinuous Galerkin (DG) method tailored for these model problems. Both semi-discrete and fully discrete schemes are shown to admit the energy dissipation law for non-negative numerical solutions. To ensure the preservation of positivity in cell averages at all time steps, we introduce a local flux correction applied to the DDG diffusive flux. Subsequently, a hybrid algorithm is presented, utilizing a positivity-preserving limiter, to generate positive and energy-dissipating solutions. Numerical examples are provided to showcase the high resolution of the numerical solutions and the verified properties of the DG schemes.
Decision making and learning in the presence of uncertainty has attracted significant attention in view of the increasing need to achieve robust and reliable operations. In the case where uncertainty stems from the presence of adversarial attacks this need is becoming more prominent. In this paper we focus on linear and nonlinear classification problems and propose a novel adversarial training method for robust classifiers, inspired by Support Vector Machine (SVM) margins. We view robustness under a data driven lens, and derive finite sample complexity bounds for both linear and non-linear classifiers in binary and multi-class scenarios. Notably, our bounds match natural classifiers' complexity. Our algorithm minimizes a worst-case surrogate loss using Linear Programming (LP) and Second Order Cone Programming (SOCP) for linear and non-linear models. Numerical experiments on the benchmark MNIST and CIFAR10 datasets show our approach's comparable performance to state-of-the-art methods, without needing adversarial examples during training. Our work offers a comprehensive framework for enhancing binary linear and non-linear classifier robustness, embedding robustness in learning under the presence of adversaries.
We present a manifold-based autoencoder method for learning nonlinear dynamics in time, notably partial differential equations (PDEs), in which the manifold latent space evolves according to Ricci flow. This can be accomplished by simulating Ricci flow in a physics-informed setting, and manifold quantities can be matched so that Ricci flow is empirically achieved. With our methodology, the manifold is learned as part of the training procedure, so ideal geometries may be discerned, while the evolution simultaneously induces a more accommodating latent representation over static methods. We present our method on a range of numerical experiments consisting of PDEs that encompass desirable characteristics such as periodicity and randomness, remarking error on in-distribution and extrapolation scenarios.
Parameters of differential equations are essential to characterize intrinsic behaviors of dynamic systems. Numerous methods for estimating parameters in dynamic systems are computationally and/or statistically inadequate, especially for complex systems with general-order differential operators, such as motion dynamics. This article presents Green's matching, a computationally tractable and statistically efficient two-step method, which only needs to approximate trajectories in dynamic systems but not their derivatives due to the inverse of differential operators by Green's function. This yields a statistically optimal guarantee for parameter estimation in general-order equations, a feature not shared by existing methods, and provides an efficient framework for broad statistical inferences in complex dynamic systems.
We identify reduced order models (ROM) of forced systems from data using invariant foliations. The forcing can be external, parametric, periodic or quasi-periodic. The process has four steps: 1. identify an approximate invariant torus and the linear dynamics about the torus; 2. identify a globally defined invariant foliation about the torus; 3. identify a local foliation about an invariant manifold that complements the global foliation 4. extract the invariant manifold as the leaf going through the torus and interpret the result. We combine steps 2 and 3, so that we can track the location of the invariant torus and scale the invariance equations appropriately. We highlight some fundamental limitations of invariant manifolds and foliations when fitting them to data, that require further mathematics to resolve.
The latency location routing problem integrates the facility location problem and the multi-depot cumulative capacitated vehicle routing problem. This problem involves making simultaneous decisions about depot locations and vehicle routes to serve customers while aiming to minimize the sum of waiting (arriving) times for all customers. To address this computationally challenging problem, we propose a reinforcement learning guided hybrid evolutionary algorithm following the framework of the memetic algorithm. The proposed algorithm relies on a diversity-enhanced multi-parent edge assembly crossover to build promising offspring and a reinforcement learning guided variable neighborhood descent to determine the exploration order of multiple neighborhoods. Additionally, strategic oscillation is used to achieve a balanced exploration of both feasible and infeasible solutions. The competitiveness of the algorithm against state-of-the-art methods is demonstrated by experimental results on the three sets of 76 popular instances, including 51 improved best solutions (new upper bounds) for the 59 instances with unknown optima and equal best results for the remaining instances. We also conduct additional experiments to shed light on the key components of the algorithm.
We develop a new coarse-scale approximation strategy for the nonlinear single-continuum Richards equation as an unsaturated flow over heterogeneous non-periodic media, using the online generalized multiscale finite element method (online GMsFEM) together with deep learning. A novelty of this approach is that local online multiscale basis functions are computed rapidly and frequently by utilizing deep neural networks (DNNs). More precisely, we employ the training set of stochastic permeability realizations and the computed relating online multiscale basis functions to train neural networks. The nonlinear map between such permeability fields and online multiscale basis functions is developed by our proposed deep learning algorithm. That is, in a new way, the predicted online multiscale basis functions incorporate the nonlinearity treatment of the Richards equation and refect any time-dependent changes in the problem's properties. Multiple numerical experiments in two-dimensional model problems show the good performance of this technique, in terms of predictions of the online multiscale basis functions and thus finding solutions.