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Register a new userSolving stochastic inverse problems for property-structure linkages using data-consistent inversion and machine learning
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Added by
Anh Tran
Publication date
2020
fields
Informatics Engineering
and research's language is
English
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Determining process-structure-property linkages is one of the key objectives in material science, and uncertainty quantification plays a critical role in understanding both process-structure and structure-property linkages. In this work, we seek to learn a distribution of microstructure parameters that are consistent in the sense that the forward propagation of this distribution through a crystal plasticity finite element model (CPFEM) matches a target distribution on materials properties. This stochastic inversion formulation infers a distribution of acceptable/consistent microstructures, as opposed to a deterministic solution, which expands the range of feasible designs in a probabilistic manner. To solve this stochastic inverse problem, we employ a recently developed uncertainty quantification (UQ) framework based on push-forward probability measures, which combines techniques from measure theory and Bayes rule to define a unique and numerically stable solution. This approach requires making an initial prediction using an initial guess for the distribution on model inputs and solving a stochastic forward problem. To reduce the computational burden in solving both stochastic forward and stochastic inverse problems, we combine this approach with a machine learning (ML) Bayesian regression model based on Gaussian processes and demonstrate the proposed methodology on two representative case studies in structure-property linkages.
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Data assisted reconstruction algorithms, incorporating trained neural networks, are a novel paradigm for solving inverse problems. One approach is to first apply a classical reconstruction method and then apply a neural network to improve its solution. Empirical evidence shows that such two-step methods provide high-quality reconstructions, but they lack a convergence analysis. In this paper we formalize the use of such two-step approaches with classical regularization theory. We propose data-consistent neural networks that we combine with classical regularization methods. This yields a data-driven regularization method for which we provide a full convergence analysis with respect to noise. Numerical simulations show that compared to standard two-step deep learning methods, our approach provides better stability with respect to structural changes in the test set, while performing similarly on test data similar to the training set. Our method provides a stable solution of inverse problems that exploits both the known nonlinear forward model as well as the desired solution manifold from data.
Determining a process-structure-property relationship is the holy grail of materials science, where both computational prediction in the forward direction and materials design in the inverse direction are essential. Problems in materials design are often considered in the context of process-property linkage by bypassing the materials structure, or in the context of structure-property linkage as in microstructure-sensitive design problems. However, there is a lack of research effort in studying materials design problems in the context of process-structure linkage, which has a great implication in reverse engineering. In this work, given a target microstructure, we propose an active learning high-throughput microstructure calibration framework to derive a set of processing parameters, which can produce an optimal microstructure that is statistically equivalent to the target microstructure. The proposed framework is formulated as a noisy multi-objective optimization problem, where each objective function measures a deterministic or statistical difference of the same microstructure descriptor between a candidate microstructure and a target microstructure. Furthermore, to significantly reduce the physical waiting wall-time, we enable the high-throughput feature of the microstructure calibration framework by adopting an asynchronously parallel Bayesian optimization by exploiting high-performance computing resources. Case studies in additive manufacturing and grain growth are used to demonstrate the applicability of the proposed framework, where kinetic Monte Carlo (kMC) simulation is used as a forward predictive model, such that for a given target microstructure, the target processing parameters that produced this microstructure are successfully recovered.
Despite the great promise of the physics-informed neural networks (PINNs) in solving forward and inverse problems, several technical challenges are present as roadblocks for more complex and realistic applications. First, most existing PINNs are based on point-wise formulation with fully-connected networks to learn continuous functions, which suffer from poor scalability and hard boundary enforcement. Second, the infinite search space over-complicates the non-convex optimization for network training. Third, although the convolutional neural network (CNN)-based discrete learning can significantly improve training efficiency, CNNs struggle to handle irregular geometries with unstructured meshes. To properly address these challenges, we present a novel discrete PINN framework based on graph convolutional network (GCN) and variational structure of PDE to solve forward and inverse partial differential equations (PDEs) in a unified manner. The use of a piecewise polynomial basis can reduce the dimension of search space and facilitate training and convergence. Without the need of tuning penalty parameters in classic PINNs, the proposed method can strictly impose boundary conditions and assimilate sparse data in both forward and inverse settings. The flexibility of GCNs is leveraged for irregular geometries with unstructured meshes. The effectiveness and merit of the proposed method are demonstrated over a variety of forward and inverse computational mechanics problems governed by both linear and nonlinear PDEs.
Forecasting the movements of stock prices is one the most challenging problems in financial markets analysis. In this paper, we use Machine Learning (ML) algorithms for the prediction of future price movements using limit order book data. Two different sets of features are combined and evaluated: handcrafted features based on the raw order book data and features extracted by ML algorithms, resulting in feature vectors with highly variant dimensionalities. Three classifiers are evaluated using combinations of these sets of features on two different evaluation setups and three prediction scenarios. Even though the large scale and high frequency nature of the limit order book poses several challenges, the scope of the conducted experiments and the significance of the experimental results indicate that Machine Learning highly befits this task carving the path towards future research in this field.
The traditional approach of hand-crafting priors (such as sparsity) for solving inverse problems is slowly being replaced by the use of richer learned priors (such as those modeled by deep generative networks). In this work, we study the algorithmic aspects of such a learning-based approach from a theoretical perspective. For certain generative network architectures, we establish a simple non-convex algorithmic approach that (a) theoretically enjoys linear convergence guarantees for certain linear and nonlinear inverse problems, and (b) empirically improves upon conventional techniques such as back-propagation. We support our claims with the experimental results for solving various inverse problems. We also propose an extension of our approach that can handle model mismatch (i.e., situations where the generative network prior is not exactly applicable). Together, our contributions serve as building blocks towards a principled use of generative models in inverse problems with more complete algorithmic understanding.
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