On-the-fly adaptivity for nonlinear twoscale simulations using artificial neural networks and reduced order modeling

A multi-fidelity surrogate model for highly nonlinear multiscale problems is proposed. It is based on the introduction of two different surrogate models and an adaptive on-the-fly switching. The two concurrent surrogates are built incrementally starting from a moderate set of evaluations of the full order model. Therefore, a reduced order model (ROM) is generated. Using a hybrid ROM-preconditioned FE solver, additional effective stress-strain data is simulated while the number of samples is kept to a moderate level by using a dedicated and physics-guided sampling technique. Machine learning (ML) is subsequently used to build the second surrogate by means of artificial neural networks (ANN). Different ANN architectures are explored and the features used as inputs of the ANN are fine tuned in order to improve the overall quality of the ML model. Additional ANN surrogates for the stress errors are generated. Therefore, conservative design guidelines for error surrogates are presented by adapting the loss functions of the ANN training in pure regression or pure classification settings. The error surrogates can be used as quality indicators in order to adaptively select the appropriate -- i.e. efficient yet accurate -- surrogate. Two strategies for the on-the-fly switching are investigated and a practicable and robust algorithm is proposed that eliminates relevant technical difficulties attributed to model switching. The provided algorithms and ANN design guidelines can easily be adopted for different problem settings and, thereby, they enable generalization of the used machine learning techniques for a wide range of applications. The resulting hybrid surrogate is employed in challenging multilevel FE simulations for a three-phase composite with pseudo-plastic micro-constituents. Numerical examples highlight the performance of the proposed approach

Nonlinear nonlocal multicontinua upscaling framework and its applications

In this paper, we discuss multiscale methods for nonlinear problems. The main idea of these approaches is to use local constraints and solve problems in oversampled regions for constructing macroscopic equations. These techniques are intended for problems without scale separation and high contrast, which often occur in applications. For linear problems, the local solutions with constraints are used as basis functions. This technique is called Constraint Energy Minimizing Generalized Multiscale Finite Element Method (CEM-GMsFEM). GMsFEM identifies macroscopic quantities based on rigorous analysis. In corresponding upscaling methods, the multiscale basis functions are selected such that the degrees of freedom have physical meanings, such as averages of the solution on each continuum. This paper extends the linear concepts to nonlinear problems, where the local problems are nonlinear. The main concept consists of: (1) identifying macroscopic quantities; (2) constructing appropriate oversampled local problems with coarse-grid constraints; (3) formulating macroscopic equations. We consider two types of approaches. In the first approach, the solutions of local problems are used as basis functions (in a linear fashion) to solve nonlinear problems. This approach is simple to implement; however, it lacks the nonlinear interpolation, which we present in our second approach. In this approach, the local solutions are used as a nonlinear forward map from local averages (constraints) of the solution in oversampling region. This local fine-grid solution is further used to formulate the coarse-grid problem. Both approaches are discussed on several examples and applied to single-phase and two-phase flow problems, which are challenging because of convection-dominated nature of the concentration equation

Task-based adaptive multiresolution for time-space multi-scale reaction-diffusion systems on multi-core architectures

A new solver featuring time-space adaptation and error control has been recently introduced to tackle the numerical solution of stiff reaction-diffusion systems. Based on operator splitting, finite volume adaptive multiresolution and high order time integrators with specific stability properties for each operator, this strategy yields high computational efficiency for large multidimensional computations on standard architectures such as powerful workstations. However, the data structure of the original implementation, based on trees of pointers, provides limited opportunities for efficiency enhancements, while posing serious challenges in terms of parallel programming and load balancing. The present contribution proposes a new implementation of the whole set of numerical methods including Radau5 and ROCK4, relying on a fully different data structure together with the use of a specific library, TBB, for shared-memory, task-based parallelism with work-stealing. The performance of our implementation is assessed in a series of test-cases of increasing difficulty in two and three dimensions on multi-core and many-core architectures, demonstrating high scalability

Research and Education in Computational Science and Engineering

Over the past two decades the field of computational science and engineering (CSE) has penetrated both basic and applied research in academia, industry, and laboratories to advance discovery, optimize systems, support decision-makers, and educate the scientific and engineering workforce. Informed by centuries of theory and experiment, CSE performs computational experiments to answer questions that neither theory nor experiment alone is equipped to answer. CSE provides scientists and engineers of all persuasions with algorithmic inventions and software systems that transcend disciplines and scales. Carried on a wave of digital technology, CSE brings the power of parallelism to bear on troves of data. Mathematics-based advanced computing has become a prevalent means of discovery and innovation in essentially all areas of science, engineering, technology, and society; and the CSE community is at the core of this transformation. However, a combination of disruptive developments---including the architectural complexity of extreme-scale computing, the data revolution that engulfs the planet, and the specialization required to follow the applications to new frontiers---is redefining the scope and reach of the CSE endeavor. This report describes the rapid expansion of CSE and the challenges to sustaining its bold advances. The report also presents strategies and directions for CSE research and education for the next decade.Comment: Major revision, to appear in SIAM Revie

Semi phenomenological modelling of the behavior of TRIP steels

The authors are grateful to ArcelorMittal R&D for supporting this research.A new semi-phenomenological model is developed based on a mean-field description of the TRIP behavior for the simulation of multiaxial loads. This model intends to reduce the number of internal variables of crystalline models that cannot be used for the moment in metal forming simulations. Starting from local and crystallographic approaches, the mean-field approach is obtained at the phase level with the concept of Mean Instantaneous Transformation Strain (MITS) accompanying martensitic transformation. Within the framework of the thermodynamics of irreversible processes, driving forces, martensitic volume fraction evolution and an expression of the TRIP effect are determined for this new model. A classical self-consistent scheme is used to model the behavior of multiphased TRIP steels. The model is tested for cooling at constant loads and for multiaxial loadings at constant temperatures. The predictions reproduce the increase in ductility, the dynamic softening effect and the multiaxial behavior of a multiphased TRIP stee

A machine learning approach for efficient uncertainty quantification using multiscale methods

Several multiscale methods account for sub-grid scale features using coarse scale basis functions. For example, in the Multiscale Finite Volume method the coarse scale basis functions are obtained by solving a set of local problems over dual-grid cells. We introduce a data-driven approach for the estimation of these coarse scale basis functions. Specifically, we employ a neural network predictor fitted using a set of solution samples from which it learns to generate subsequent basis functions at a lower computational cost than solving the local problems. The computational advantage of this approach is realized for uncertainty quantification tasks where a large number of realizations has to be evaluated. We attribute the ability to learn these basis functions to the modularity of the local problems and the redundancy of the permeability patches between samples. The proposed method is evaluated on elliptic problems yielding very promising results.Comment: Journal of Computational Physics (2017