arXiv subjects

Daniel O'Malley

Publications and source records attributed to Daniel O'Malley.

52 records · Page 3Linked to original sources

arXiv2022

Reduced order modeling for flow and transport problems with Barlow Twins self-supervised learning

We propose a unified data-driven reduced order model (ROM) that bridges the performance gap between linear and nonlinear manifold approaches. Deep learning ROM (DL-ROM) using deep-convolutional autoencoders (DC-AE) has been shown to capture nonlinear solution manifolds but fails to perform adequately when linear subspace approaches such as proper orthogonal decomposition (POD) would be optimal. Besides, most DL-ROM models rely on convolutional layers, which might limit its application to only a structured mesh. The proposed framework in this study relies on the combination of an autoencoder (AE) and Barlow Twins (BT) self-supervised learning, where BT maximizes the information content of the embedding with the latent space through a joint embedding architecture. Through a series of benchmark problems of natural convection in porous media, BT-AE performs better than the previous DL-ROM framework by providing comparable results to POD-based approaches for problems where the solution lies within a linear subspace as well as DL-ROM autoencoder-based techniques where the solution lies on a nonlinear manifold; consequently, bridges the gap between linear and nonlinear reduced manifolds. Furthermore, this BT-AE framework can operate on unstructured meshes, which provides flexibility in its application to standard numerical solvers, on-site measurements, experimental data, or a combination of these sources.

cs.CE↗

arXiv2022

Machine Learning in Heterogeneous Porous Materials

The "Workshop on Machine learning in heterogeneous porous materials" brought together international scientific communities of applied mathematics, porous media, and material sciences with experts in the areas of heterogeneous materials, machine learning (ML) and applied mathematics to identify how ML can advance materials research. Within the scope of ML and materials research, the goal of the workshop was to discuss the state-of-the-art in each community, promote crosstalk and accelerate multi-disciplinary collaborative research, and identify challenges and opportunities. As the end result, four topic areas were identified: ML in predicting materials properties, and discovery and design of novel materials, ML in porous and fractured media and time-dependent phenomena, Multi-scale modeling in heterogeneous porous materials via ML, and Discovery of materials constitutive laws and new governing equations. This workshop was part of the AmeriMech Symposium series sponsored by the National Academies of Sciences, Engineering and Medicine and the U.S. National Committee on Theoretical and Applied Mechanics.

cs.LG↗

arXiv2021

Uncertainty Bounds for Multivariate Machine Learning Predictions on High-Strain Brittle Fracture

Simulation of the crack network evolution on high strain rate impact experiments performed in brittle materials is very compute-intensive. The cost increases even more if multiple simulations are needed to account for the randomness in crack length, location, and orientation, which is inherently found in real-world materials. Constructing a machine learning emulator can make the process faster by orders of magnitude. There has been little work, however, on assessing the error associated with their predictions. Estimating these errors is imperative for meaningful overall uncertainty quantification. In this work, we extend the heteroscedastic uncertainty estimates to bound a multiple output machine learning emulator. We find that the response prediction is accurate within its predicted errors, but with a somewhat conservative estimate of uncertainty.

cond-mat.mtrl-sci↗

arXiv2021

Threshold-Based Quantum Optimization

We propose and study Th-QAOA (pronounced Threshold QAOA), a variation of the Quantum Alternating Operator Ansatz (QAOA) that replaces the standard phase separator operator, which encodes the objective function, with a threshold function that returns a value $1$ for solutions with an objective value above the threshold and a $0$ otherwise. We vary the threshold value to arrive at a quantum optimization algorithm. We focus on a combination with the Grover Mixer operator; the resulting GM-Th-QAOA can be viewed as a generalization of Grover's quantum search algorithm and its minimum/maximum finding cousin to approximate optimization. Our main findings include: (i) we provide intuitive arguments and show empirically that the optimum parameter values of GM-Th-QAOA (angles and threshold value) can be found with $O(\log(p) \times \log M)$ iterations of the classical outer loop, where $p$ is the number of QAOA rounds and $M$ is an upper bound on the solution value (often the number of vertices or edges in an input graph), thus eliminating the notorious outer-loop parameter finding issue of other QAOA algorithms; (ii) GM-Th-QAOA can be simulated classically with little effort up to 100 qubits through a set of tricks that cut down memory requirements; (iii) somewhat surprisingly, GM-Th-QAOA outperforms non-thresholded GM-QAOA in terms of approximation ratios achieved. This third result holds across a range of optimization problems (MaxCut, Max k-VertexCover, Max k-DensestSubgraph, MaxBisection) and various experimental design parameters, such as different input edge densities and constraint sizes.

quant-ph↗

arXiv2021

Sampling on NISQ Devices: "Who's the Fairest One of All?"

Modern NISQ devices are subject to a variety of biases and sources of noise that degrade the solution quality of computations carried out on these devices. A natural question that arises in the NISQ era, is how fairly do these devices sample ground state solutions. To this end, we run five fair sampling problems (each with at least three ground state solutions) that are based both on quantum annealing and on the Grover Mixer-QAOA algorithm for gate-based NISQ hardware. In particular, we use seven IBM~Q devices, the Aspen-9 Rigetti device, the IonQ device, and three D-Wave quantum annealers. For each of the fair sampling problems, we measure the ground state probability, the relative fairness of the frequency of each ground state solution with respect to the other ground state solutions, and the aggregate error as given by each hardware provider. Overall, our results show that NISQ devices do not achieve fair sampling yet. We also observe differences in the software stack with a particular focus on compilation techniques that illustrate what work will still need to be done to achieve a seamless integration of frontend (i.e. quantum circuit description) and backend compilation.

quant-ph↗

arXiv2021

A framework for data-driven solution and parameter estimation of PDEs using conditional generative adversarial networks

This work is the first to employ and adapt the image-to-image translation concept based on conditional generative adversarial networks (cGAN) towards learning a forward and an inverse solution operator of partial differential equations (PDEs). Even though the proposed framework could be applied as a surrogate model for the solution of any PDEs, here we focus on steady-state solutions of coupled hydro-mechanical processes in heterogeneous porous media. Strongly heterogeneous material properties, which translate to the heterogeneity of coefficients of the PDEs and discontinuous features in the solutions, require specialized techniques for the forward and inverse solution of these problems. Additionally, parametrization of the spatially heterogeneous coefficients is excessively difficult by using standard reduced order modeling techniques. In this work, we overcome these challenges by employing the image-to-image translation concept to learn the forward and inverse solution operators and utilize a U-Net generator and a patch-based discriminator. Our results show that the proposed data-driven reduced order model has competitive predictive performance capabilities in accuracy and computational efficiency as well as training time requirements compared to state-of-the-art data-driven methods for both forward and inverse problems.

cs.LG↗

arXiv2021

Boolean Hierarchical Tucker Networks on Quantum Annealers

Quantum annealing is an emerging technology with the potential to solve some of the computational challenges that remain unresolved as we approach an era beyond Moore's Law. In this work, we investigate the capabilities of the quantum annealers of D-Wave Systems, Inc., for computing a certain type of Boolean tensor decomposition called Boolean Hierarchical Tucker Network (BHTN). Boolean tensor decomposition problems ask for finding a decomposition of a high-dimensional tensor with categorical, [true, false], values, as a product of smaller Boolean core tensors. As the BHTN decompositions are usually not exact, we aim to approximate an input high-dimensional tensor by a product of lower-dimensional tensors such that the difference between both is minimized in some norm. We show that BHTN can be calculated as a sequence of optimization problems suitable for the D-Wave 2000Q quantum annealer. Although current technology is still fairly restricted in the problems they can address, we show that a complex problem such as BHTN can be solved efficiently and accurately.

quant-ph↗

arXiv2021

Reverse Annealing for Nonnegative/Binary Matrix Factorization

It was recently shown that quantum annealing can be used as an effective, fast subroutine in certain types of matrix factorization algorithms. The quantum annealing algorithm performed best for quick, approximate answers, but performance rapidly plateaued. In this paper, we utilize reverse annealing instead of forward annealing in the quantum annealing subroutine for nonnegative/binary matrix factorization problems. After an initial global search with forward annealing, reverse annealing performs a series of local searches that refine existing solutions. The combination of forward and reverse annealing significantly improves performance compared to forward annealing alone for all but the shortest run times.

cs.LG↗

arXiv2020

Achieving fair sampling in quantum annealing

Sampling all ground states of a Hamiltonian with equal probability is a desired feature of a sampling algorithm, but recent studies indicate that common variants of transverse field quantum annealing sample the ground state subspace unfairly. In this note, we present perturbation theory arguments suggesting that this deficiency can be corrected by employing reverse annealing-inspired paths. We confirm that this conclusion holds in simulations of previously studied small instances with degeneracy, as well as larger instances on quantum annealing hardware.

quant-ph↗

arXiv2020

Homomorphic Encryption for Quantum Annealing with Spin Reversal Transformations

Homomorphic encryption has been an area of study in classical computing for decades. The fundamental goal of homomorphic encryption is to enable (untrusted) Oscar to perform a computation for Alice without Oscar knowing the input to the computation or the output from the computation. Alice encrypts the input before sending it to Oscar, and Oscar performs the computation directly on the encrypted data, producing an encrypted result. Oscar then sends the encrypted result of the computation back to Alice, who can decrypt it. We describe an approach to homomorphic encryption for quantum annealing based on spin reversal transformations and show that it comes with little or no performance penalty. This is in contrast to approaches to homomorphic encryption for classical computing, which incur a significant additional computational cost. This implies that the performance gap between quantum annealing and classical computing is reduced when both paradigms use homomorphic encryption. Further, homomorphic encryption is critical for quantum annealing because quantum annealers are native to the cloud -- a third party (such as untrusted Oscar) performs the computation. If sensitive information, such as health-related data subject to the Health Insurance Portability and Accountability Act, is to be processed with quantum annealers, such a technique could be useful.

quant-ph↗

arXiv2020

Accelerating High-Strain Continuum-Scale Brittle Fracture Simulations with Machine Learning

Failure in brittle materials under dynamic loading conditions is a result of the propagation and coalescence of microcracks. Simulating this mechanism at the continuum level is computationally expensive or, in some cases, intractable. The computational cost is due to the need for highly resolved computational meshes required to capture complex crack growth behavior, such as branching, turning, etc. Typically, continuum-scale models that account for brittle damage evolution homogenize the crack network in some way, which reduces the overall computational cost, but can also neglect key physics of the subgrid crack growth behavior, sacrificing accuracy for efficiency. We have developed an approach using machine learning that overcomes the current inability to represent micro-scale physics at the macro-scale. Our approach leverages damage and stress data from a high-fidelity model that explicitly resolves microcrack behavior to build an inexpensive machine learning emulator, which runs in seconds as opposed to the high-fidelity model, which takes hours. Once trained, the machine learning emulator is used to predict the evolution of crack length statistics. A continuum-scale constitutive model is then informed with these crack statistics, speeding up the workflow by four orders of magnitude. Both the machine learning model and the continuum-scale model are validated against a high-fidelity model and experimental data, respectively, showing excellent agreement. There are two key findings. The first is that we can reduce the dimensionality of the problem, establishing that the machine learning emulator only needs the length of the longest crack and one of the maximum stress components to capture the necessary physics. Another compelling finding is that the emulator can be trained in one experimental setting and transferred successfully to predict behavior in a different setting.

cond-mat.mtrl-sci↗

arXiv2020

Pre- and post-processing in quantum-computational hydrologic inverse analysis

It was recently shown that certain subsurface hydrological inverse problems -- here framed as determining the composition of an aquifer from pressure readings -- can be solved on a quantum annealer. However, the quantum annealer performance suffered when solving problems where the aquifer was composed of materials with vastly different permeability, which is often encountered in practice. In this paper, we study why this regime is difficult and use several pre- and post-processing tools to address these issues. This study has three benefits: it improves quantum annealing performance for real-world problems in hydrology, it studies the scaling behavior for these problems (which were previously studied at a fixed size), and it elucidates a challenging class of problems that are amenable to quantum annealers.

cs.ET↗

arXiv2019

Learning to regularize with a variational autoencoder for hydrologic inverse analysis

Inverse problems often involve matching observational data using a physical model that takes a large number of parameters as input. These problems tend to be under-constrained and require regularization to impose additional structure on the solution in parameter space. A central difficulty in regularization is turning a complex conceptual model of this additional structure into a functional mathematical form to be used in the inverse analysis. In this work we propose a method of regularization involving a machine learning technique known as a variational autoencoder (VAE). The VAE is trained to map a low-dimensional set of latent variables with a simple structure to the high-dimensional parameter space that has a complex structure. We train a VAE on unconditioned realizations of the parameters for a hydrological inverse problem. These unconditioned realizations neither rely on the observational data used to perform the inverse analysis nor require any forward runs of the physical model, thus making the computational cost of generating the training data minimal. The central benefit of this approach is that regularization is then performed on the latent variables from the VAE, which can be regularized simply. A second benefit of this approach is that the VAE reduces the number of variables in the optimization problem, thus making gradient-based optimization more computationally efficient when adjoint methods are unavailable. After performing regularization and optimization on the latent variables, the VAE then decodes the problem back to the original parameter space. Our approach constitutes a novel framework for regularization and optimization, readily applicable to a wide range of inverse problems. We call the approach RegAE.

physics.comp-ph↗

arXiv2019

Large-scale Inversion of Subsurface Flow Using Discrete Adjoint Method

Sensitivity analysis plays an important role in searching for constitutive parameters (e.g. permeability) subsurface flow simulations. The mathematics behind is to solve a dynamic constrained optimization problem. Traditional methods like finite difference and forward sensitivity analysis require computational cost that increases linearly with the number of parameters times number of cost functions. Discrete adjoint sensitivity analysis (SA) is gaining popularity due to its computational efficiency. This algorithm requires a forward run followed by a backward run who involves integrating adjoint equation backward in time. This was done by doing one forward solve and store the snapshot by checkpointing. Using the checkpoint data, the adjoint equation is numerically integrated. The computational cost of this algorithm only depends on the number of cost functions and does not depend on the number of parameters. The algorithm is highly powerful when the parameter space is large, and in our case of heterogeneous permeability the number of parameters is proportional to the number of grid cells. The aim of this project is to implement the discrete sensitivity analysis method in parallel to solve realistic subsurface problems. To achieve this goal, we propose to implement the algorithm in parallel using data structures such as TSAdjoint and TAO. This paper dealt with large-scale subsurface flow inversion problem with discrete adjoint method. This method can effectively reduce the computational cost in sensitivity analysis.

physics.comp-ph↗

arXiv2017

Nonnegative/binary matrix factorization with a D-Wave quantum annealer

D-Wave quantum annealers represent a novel computational architecture and have attracted significant interest, but have been used for few real-world computations. Machine learning has been identified as an area where quantum annealing may be useful. Here, we show that the D-Wave 2X can be effectively used as part of an unsupervised machine learning method. This method can be used to analyze large datasets. The D-Wave only limits the number of features that can be extracted from the dataset. We apply this method to learn the features from a set of facial images.

cs.LG↗

arXiv2014

Robust decision analysis for environmental management of groundwater contamination sites

In contrast to many other engineering fields, the uncertainties in subsurface processes (e.g., fluid flow and contaminant transport in aquifers) and their parameters are notoriously difficult to observe, measure, and characterize. This causes severe uncertainties that need to be addressed in any decision analysis related to optimal management and remediation of groundwater contamination sites. Furthermore, decision analyses typically rely heavily on complex data analyses and/or model predictions, which are often poorly constrained as well. Recently, we have developed a model-driven decision-support framework (called MADS; http://mads.lanl.gov) for the management and remediation of subsurface contamination sites in which severe uncertainties and complex physics-based models are coupled to perform scientifically defensible decision analyses. The decision analyses are based on Information Gap Decision Theory (IGDT). We demonstrate the MADS capabilities by solving a decision problem related to optimal monitoring network design.

stat.AP↗