arXiv subjects

Alexander W. Dowling

Publications and source records attributed to Alexander W. Dowling.

9 recordsLinked to original sources

arXiv2026

Bayesian reversal of the liquid level trajectory in a draining tank for pollution forensics

Storage tanks for hazardous liquids are common in industry and agriculture. During a pollution incident, liquid may drain from a storage tank through a small hole, crack, or pipe. After containing the leak, estimating the discharged volume of liquid is essential for public safety, regulatory assessment, and remediation. When the original inventory of liquid is unknown, this constitutes an inverse problem. In this work, we present a framework for inferring the initial liquid level in a partially drained tank from the observed final liquid level after a pollution incident and an estimate of the drainage duration. Because the drainage dynamics, model parameters, and observations are uncertain, we employ Bayesian statistical inversion to combine prior physical knowledge with experimental liquid level time series data to predict the initial liquid level with quantified uncertainty. We use a physics-based model based on Torricelli's law to describe the tank-draining dynamics and augment it with an empirical discrepancy function to account for missing or imperfectly modeled physics. In our experiments with a tank draining of water, we found that our inferred initial liquid level was accurate, although uncertainty increased with drainage duration. Beyond its application to pollution forensics, this work may also serve as a hands-on classroom project illustrating dynamic modeling, model discrepancy, and Bayesian inference.

stat.AP↗

arXiv2026

Optimal Experimental Design using Eigenvalue-Based Criteria with Pyomo.DoE

Digital twins require high-quality data to achieve predictive capability, but time and resource limitations make efficient experiment design essential. Model-based design of experiments can address this challenge, especially when coupled with equation-oriented optimization and first-principles models. Pyomo.DoE is a software package for optimal experimental design of high-fidelity, equation-oriented models; however, embedding linear algebra operations such as matrix inversion and eigenvalue computation within these optimization problems remains difficult. This work extends Pyomo.DoE with callback-based capabilities that enable rigorous computation of eigenvalue-based design metrics, including minimum eigenvalue optimality (E-optimality) and condition number optimality (ME-optimality), within equation-oriented optimization frameworks. These additions allow experimental design to focus directly on poorly informed or numerically problematic parameter directions. We also present a new experiment-creation modeling abstraction for intrusive uncertainty quantification in Pyomo that reduces user modeling effort by aligning model and software abstractions across the digital twin workflow. In addition, a brief tutorial on experimental design metrics is provided in the methodology and supplementary information. Overall, this work expands the range of practical optimal design criteria available in Pyomo.DoE and improves the workflow for building and refining high-value digital twins.

math.OC↗

arXiv2026

BITS for GAPS: Bayesian Information-Theoretic Sampling for hierarchical GAussian Process Surrogates

We introduce Bayesian Information-Theoretic Sampling for hierarchical GAussian Process Surrogates (BITS for GAPS), a framework enabling information-theoretic experimental design of Gaussian process-based surrogate models. Unlike standard methods, which use fixed or point-estimated hyperparameters in acquisition functions, our approach propagates hyperparameter uncertainty into the sampling criterion through Bayesian hierarchical modeling. In this framework, a latent function receives a Gaussian process prior, while hyperparameters are assigned additional priors to capture the modeler's knowledge of the governing physical phenomena. Consequently, the acquisition function incorporates uncertainties from both the latent function and its hyperparameters, ensuring that sampling is guided by both data scarcity and model uncertainty. We further establish theoretical results in this context: a closed-form approximation and a lower bound of the posterior differential entropy. We demonstrate the framework's utility for hybrid modeling with a vapor-liquid equilibrium case study. Specifically, we build a surrogate model for latent activity coefficients in a binary mixture. We construct a hybrid model by embedding the surrogate into an extended form of Raoult's law. This hybrid model then informs distillation design. This case study shows how partial physical knowledge can be translated into a hierarchical Gaussian process surrogate. It also shows that using BITS for GAPS increases expected information gain and predictive accuracy by targeting high-uncertainty regions of the Wilson activity model. Overall, BITS for GAPS is a generalized uncertainty-aware framework for adaptive data acquisition in complex physical systems.

stat.ML↗

arXiv2025

Quantum Annealing for Combinatorial Optimization: A Benchmarking Study

Quantum annealing (QA) has the potential to significantly improve solution quality and reduce time complexity in solving combinatorial optimization problems compared to classical optimization methods. However, due to the limited number of qubits and their connectivity, the QA hardware did not show such an advantage over classical methods in past benchmarking studies. Recent advancements in QA with more than 5,000 qubits, enhanced qubit connectivity, and the hybrid architecture promise to realize the quantum advantage. Here, we use a quantum annealer with state-of-the-art techniques and benchmark its performance against classical solvers. To compare their performance, we solve over 50 optimization problem instances represented by large and dense Hamiltonian matrices using quantum and classical solvers. The results demonstrate that a state-of-the-art quantum solver has higher accuracy (~0.013%) and a significantly faster problem-solving time (~6,561x) than the best classical solver. Our results highlight the advantages of leveraging QA over classical counterparts, particularly in hybrid configurations, for achieving high accuracy and substantially reduced problem solving time in large-scale real-world optimization problems.

quant-ph↗

arXiv2024

Beyond Price-Taker: Multiscale Optimization of Wind and Battery Integrated Energy Systems

Decarbonizing global energy systems requires extensive integration of renewable energy into the electric grid. However, the intermittency and variable nature of wind and other non-dispatchable renewable resources make integration a great challenge. Hybridizing renewables with energy storage to form integrated energy systems (IESs) helps mitigate these concerns by improving reliability and resiliency. This paper systematically studies the limitations of the prevailing price-taker assumption for techno-economic analysis (TEA) and optimization of hybrid energy systems. As an illustrative case study, we retrofit an existing wind farm in the RTS-GMLC test system (which loosely mimics the Southwest U.S.) with battery energy storage to form an IES. We show that the standard price-taker model overestimates the electricity revenue and the net present value (NPV) of the IES up to 178% and 50%, respectively, compared to our more rigorous multiscale optimization. These differences arise because introducing storage creates a more flexible resource that impacts the larger wholesale electricity market. Moreover, this work highlights the impact of the IES has on the market via various strategic bidding, and underscores the importance of moving beyond price-taker for optimal storage sizing and TEA of IESs. We conclude by discussing opportunities to generalize the proposed framework to other IESs, and highlight emerging research questions regarding the complex interactions between IESs and markets.

math.OC↗

arXiv2024

Measure This, Not That: Optimizing the Cost and Model-Based Information Content of Measurements

Model-based design of experiments (MBDoE) is a powerful framework for selecting and calibrating science-based mathematical models from data. This work extends popular MBDoE workflows by proposing a convex mixed integer (non)linear programming (MINLP) problem to optimize the selection of measurements. The solver MindtPy is modified to support calculating the D-optimality objective and its gradient via an external package, \texttt{SciPy}, using the grey-box module in Pyomo. The new approach is demonstrated in two case studies: estimating highly correlated kinetics from a batch reactor and estimating transport parameters in a large-scale rotary packed bed for CO$_2$ capture. Both case studies show how examining the Pareto-optimal trade-offs between information content measured by A- and D-optimality versus measurement budget offers practical guidance for selecting measurements for scientific experiments.

math.OC↗

arXiv2021

Sequential Design of Adsorption Simulations in Metal-Organic Frameworks

The large number of possible structures of metal-organic frameworks (MOFs) and their limitless potential applications has motivated molecular modelers and researchers to develop methods and models to efficiently assess MOF performance. Some of the techniques include large-scale high-throughput molecular simulations and machine learning models. Despite those advances, the number of possible materials and the potential conditions that could be used still pose a formidable challenge for model development requiring large data sets. Therefore, there is a clear need for algorithms that can efficiently explore the spaces while balancing the number of simulations with prediction accuracy. Here, we present how active learning can sequentially select simulation conditions for gas adsorption, ultimately resulting in accurate adsorption predictions with an order of magnitude less number of simulations. We model adsorption of pure components methane and carbon dioxide in Cu-BTC. We employ Gaussian process regression (GPR) and use the resulting uncertainties in the predictions to guide the next sampling point for molecular simulation. We outline the procedure and demonstrate how this model can emulate adsorption isotherms at 300 K from $10^{-6}$ to 300 bar (methane)/100 bar (carbon dioxide). We also show how this procedure can be used for predicting adsorption on a temperature-pressure phase space for a temperature range of 100 to 300 K, and pressure range of $10^{-6}$ to 300 bar (methane)/100 bar (carbon dioxide)

cond-mat.mtrl-sci↗

arXiv2021

Machine Learning Directed Optimization of Classical Molecular Modeling Force Fields

Accurate force fields are necessary for predictive molecular simulations. However, developing force fields that accurately reproduce experimental properties is challenging. Here, we present a machine learning directed, multiobjective optimization workflow for force field parameterization that evaluates millions of prospective force field parameter sets while requiring only a small fraction of them to be tested with molecular simulations. We demonstrate the generality of the approach and identify multiple low-error parameter sets for two distinct test cases: simulations of hydrofluorocarbon (HFC) vapor-liquid equilibrium (VLE) and an ammonium perchlorate (AP) crystal phase. We discuss the challenges and implications of our force field optimization workflow.

physics.chem-ph↗

arXiv2019

Learning and Optimization with Bayesian Hybrid Models

Bayesian hybrid models fuse physics-based insights with machine learning constructs to correct for systematic bias. In this paper, we compare Bayesian hybrid models against physics-based glass-box and Gaussian process black-box surrogate models. We consider ballistic firing as an illustrative case study for a Bayesian decision-making workflow. First, Bayesian calibration is performed to estimate model parameters. We then use the posterior distribution from Bayesian analysis to compute optimal firing conditions to hit a target via a single-stage stochastic program. The case study demonstrates the ability of Bayesian hybrid models to overcome systematic bias from missing physics with less data than the pure machine learning approach. Ultimately, we argue Bayesian hybrid models are an emerging paradigm for data-informed decision-making under parametric and epistemic uncertainty.

math.OC↗