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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Planning Amidst Uncertainty: Identifying Core CCS Infrastructure Robust to Storage Uncertainty

Carbon Capture and Storage (CCS) is a critical technology for reducing anthropogenic CO2 emissions, but its large-scale deployment is complicated by uncertainties in geological storage performance. These uncertainties pose significant financial and operational risks, as underperforming storage sites can lead to costly infrastructure modifications, inefficient pipeline routing, and economic shortfalls. To address this challenge, we propose a novel optimization workflow that is based on mixed-integer linear programming and explicitly integrates probabilistic modeling of storage uncertainty into CCS infrastructure design. This workflow generates multiple infrastructure scenarios by sampling storage capacity distributions, optimally solving each scenario using a mixed-integer linear programming model, and aggregating results into a heatmap to identify core infrastructure components that have a low likelihood of underperforming. A risk index parameter is introduced to balance trade-offs between cost, CO2 processing capacity, and risk of underperformance, allowing stakeholders to quantify and mitigate uncertainty in CCS planning. Applying this workflow to a CCS dataset from the US Department of Energy’s Carbon Utilization and Storage Partnership project reveals key insights into infrastructure resilience. Reducing the risk index from 15% to 0% is observed to lead to an 83.7% reduction in CO2 processing capacity and a 77.1% decrease in project profit, quantifying the trade-off between risk tolerance and project performance. Furthermore, our results highlight critical breakpoints, where small adjustments in the risk index produce disproportionate shifts in infrastructure performance, providing actionable guidance for decision-makers. Unlike prior approaches that aimed to cheaply repair underperforming infrastructure, our workflow constructs robust CCS networks from the ground up, ensuring cost-effective infrastructure under storage uncertainty. These findings demonstrate the practical relevance of incorporating uncertainty-aware optimization into CCS planning, equipping decision-makers with a tool to make informed project planning decisions.

Olson, Daniel↗
DOE OSTI2020

Post-Disturbance Dynamic Distribution System Restoration with DGs and Mobile Resources

Distributed generations (DGs) can act as emergency power supplies when distribution systems suffer from outages. However, the generation capabilities of DGs are generally limited by a number of factors including weather conditions, fuel limitations, etc. In this context, mobile resources that are able to reallocate resources to desired locations are regarded as important complements to conventional fixed DGs in assisting distribution system restoration. In this paper, a distribution system restoration model with DGs and mobile resources is proposed. Firstly, the dispatch and allocation of mobile resources are modeled with respect to the characteristics of the traffic network. Then the developed mobile resource models are integrated into the distribution system restoration model to co-optimize the scheduling of DGs and mobile resources. Uncertainty factors are managed by a model predictive control approach so that system operators can dynamically adjust the restoration strategy with the up-to-date information. The effectiveness of the proposed method is validated through an IEEE 13-bus test system.

distributed generations (DGs)↗
DOE OSTI2016

MO-FG-CAMPUS-TeP2-04: Optimizing for a Specified Target Coverage Probability

Purpose: The purpose of this work is to develop a method for inverse planning of radiation therapy margins. When using this method the user specifies a desired target coverage probability and the system optimizes to meet the demand without any explicit specification of margins to handle setup uncertainty. Methods: The method determines which voxels to include in an optimization function promoting target coverage in order to achieve a specified target coverage probability. Voxels are selected in a way that retains the correlation between them: The target is displaced according to the setup errors and the voxels to include are selected as the union of the displaced target regions under the x% best scenarios according to some quality measure. The quality measure could depend on the dose to the considered structure alone or could depend on the dose to multiple structures in order to take into account correlation between structures. Results: A target coverage function was applied to the CTV of a prostate case with prescription 78 Gy and compared to conventional planning using a DVH function on the PTV. Planning was performed to achieve 90% probability of CTV coverage. The plan optimized using the coverage probability function had P(D98 > 77.95 Gy) = 0.97 for the CTV. The PTV plan using a constraint on minimum DVH 78 Gy at 90% had P(D98 > 77.95) = 0.44 for the CTV. To match the coverage probability optimization, the DVH volume parameter had to be increased to 97% which resulted in 0.5 Gy higher average dose to the rectum. Conclusion: Optimizing a target coverage probability is an easily used method to find a margin that achieves the desired coverage probability. It can lead to reduced OAR doses at the same coverage probability compared to planning with margins and DVH functions.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Approximating Two-Stage Chance-Constrained Programs with Classical Probability Bounds

We consider a joint-chance constraint (JCC) as a union of sets, and approximate this union using bounds from classical probability theory. When these bounds are used in an optimization model constrained by the JCC, we obtain corresponding upper and lower bounds on the optimal objective function value. We compare the strength of these bounds against each other under two different sampling schemes, and observe that a larger correlation between the uncertainties tends to result in more computationally challenging optimization models. We also observe the same set of inequalities to provide the tightest upper and lower bounds in our computational experiments.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Genetic algorithm optimization of a chemical kinetic mechanism for propane at engine relevant conditions

Propane has demonstrated significant potential for reductions in greenhouse gas and pollutant emissions in medium- and heavy-duty engine applications, but further improvements require accurate, compact, and scalable chemical kinetic mechanisms to design the next generation of propane fueled engines, particularly at the boosted operating conditions necessary to meet the power density demand of medium- and heavy-duty applications. In this work, six key chemical reactions were identified in a reduced mechanism with 70 species and 352 reactions through a sensitivity analysis performed at conditions typical of thermodynamic trajectories observed in a high compression ratio, long stroke engine operated on propane from throttled to boosted operating conditions. While the original mechanism was validated against rapid compression machine (RCM) data, it was found to overpredict experimental autoignition tendencies in 2-zone, 0-D SI engine simulations performed in Chemkin Pro. Subsequently, a genetic algorithm approach was used to optimize the six reaction rate parameters within established uncertainty bounds by performing RCM simulations and comparing to two independent sets of literature ignition delay times for propane, thus generating two new kinetic mechanisms. The first optimization achieved a mean absolute percent error (MPE) reduction in 2nd stage ignition delay of 61.4% in seven generations, while the second optimization utilized a newer experimental RCM dataset, and achieved MPE reduction of 56.7% in seven generations, and further marginal improvement to 57.8% reduction in 34 generations. Finally, the two mechanisms were then evaluated again in the 2-zone 0-D SI engine model in Chemkin Pro comparing typical mean and knocking cycle trajectories, and it was found that the second optimized mechanism provided better prediction of knock onset at the representative conditions evaluated in this work, particularly for higher load operating conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Mutual-information based optimal experimental design for hyperpolarized $$^{13}$$C-pyruvate MRI

Abstract A key parameter of interest recovered from hyperpolarized (HP) MRI measurements is the apparent pyruvate-to-lactate exchange rate, $$k_{{\textrm PL}}$$ k P L , for measuring tumor metabolism. This manuscript presents an information-theory-based optimal experimental design approach that minimizes the uncertainty in the rate parameter, $$k_{{\textrm PL}}$$ k P L , recovered from HP-MRI measurements. Mutual information is employed to measure the information content of the HP measurements with respect to the first-order exchange kinetics of the pyruvate conversion to lactate. Flip angles of the pulse sequence acquisition are optimized with respect to the mutual information. A time-varying flip angle scheme leads to a higher parameter optimization that can further improve the quantitative value of mutual information over a constant flip angle scheme. However, the constant flip angle scheme, 35 and 28 degrees for pyruvate and lactate measurements, leads to an accuracy and precision comparable to the variable flip angle schemes obtained from our method. Combining the comparable performance and practical implementation, optimized pyruvate and lactate flip angles of 35 and 28 degrees, respectively, are recommended.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Adaptive Discovery and Mixed-Variable Optimization of Next Generation Synthesizable Microelectronic Materials

Design of new microelectronic materials is characterized by several challenges such as high-dimensionality of the atomic structure-composition variable space, formidable cost of directly using high-fidelity simulations for design optimization, dispersity in literature-reported similar materials and synthesis methods, complex physical mechanisms, and mixed qualitative and quantitative design variables that lead to a disjointed design space. Even though machine learning (ML) techniques have been employed to expedite materials innovation, existing methods treat ML and design optimization as two separate processes, failing to resolve the fundamental challenges associated with high dimensionality and mixed-variable complexity. We have developed a ML enhanced mixed-variable material design optimization framework to efficiently extract useful information from existing data in literature and physics-based simulations to guide the autonomous search for optimal materials. Our proposed framework is composed of four computational modules: (1) a natural language processing (NLP) based virtual screening module, (2) classification based concept exploration module, (3) a density functional theory (DFT)-based high-fidelity evaluation model, and (4) a novel latent-variable Gaussian process (LVGP) ML model for mixed-variable problems with uncertainty quantification, which seamlessly integrates with Bayesian Optimization (BO) and achieves superb efficiency through embedded physics-based dimension reduction. Our approach is demonstrated and validated using the testbed of functional materials exhibiting metal-insulation transitions (MITs), with the targeted reversible resistivity changes (∼10^5) near room temperature. At the end of the 30-month project, we have developed a series of new ML techniques using NLP, conditional variational autoencoders, active learning, latent-variable Gaussian processes, integrated with Bayesian optimization. Our project has resulted in new predicted MITs compounds and improved understanding of MITs microscopic mechanisms, which in turn will revolutionize microelectronics science to provide energy-saving solutions. Our research has improved both creativity and efficiency in transforming rare-event discoveries of new functional materials to persistent innovations. In addition to open-sourcing the online MIT database and the classification model, the LVGP open source code has been downloaded more than 15,000 times within two years. More than 40 MIT compounds have been identified and many have been pursued experimentally via collaborators. The research results are published in close to 20 collaborative papers in high-impact journals, such as Chem. Mater., Appl. Phys. Rev., Sci. Rep., among others of design space.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Dark Energy Survey Year 1 results: measurement of the baryon acoustic oscillation scale in the distribution of galaxies to redshift 1

ABSTRACT We present angular diameter distance measurements obtained by locating the baryon acoustic oscillations (BAO) scale in the distribution of galaxies selected from the first year of Dark Energy Survey data. We consider a sample of over 1.3 million galaxies distributed over a footprint of 1336 deg2 with 0.6 < $z$photo < 1 and a typical redshift uncertainty of 0.03(1 + $z$). This sample was selected, as fully described in a companion paper, using a colour/magnitude selection that optimizes trade-offs between number density and redshift uncertainty. We investigate the BAO signal in the projected clustering using three conventions, the angular separation, the comoving transverse separation, and spherical harmonics. Further, we compare results obtained from template-based and machine-learning photometric redshift determinations. We use 1800 simulations that approximate our sample in order to produce covariance matrices and allow us to validate our distance scale measurement methodology. We measure the angular diameter distance, DA, at the effective redshift of our sample divided by the true physical scale of the BAO feature, rd. We obtain close to a 4 per cent distance measurement of DA($z$eff = 0.81)/rd = 10.75 ± 0.43. These results are consistent with the flat Λ cold dark matter concordance cosmological model supported by numerous other recent experimental results.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

On the robust optimization to the uncertain vaccination strategy problem

In order to prevent an epidemic of infectious diseases, the vaccination coverage needs to be minimized and also the basic reproduction number needs to be maintained below 1. This means that as we get the vaccination coverage as minimum as possible, thus we need to prevent the epidemic to a small number of people who already get infected. In this paper, we discuss the case of vaccination strategy in term of minimizing vaccination coverage, when the basic reproduction number is assumed as an uncertain parameter that lies between 0 and 1. We refer to the linear optimization model for vaccination strategy that propose by Becker and Starrzak (see [2]). Assuming that there is parameter uncertainty involved, we can see Tanner et al (see [9]) who propose the optimal solution of the problem using stochastic programming. In this paper we discuss an alternative way of optimizing the uncertain vaccination strategy using Robust Optimization (see [3]). In this approach we assume that the parameter uncertainty lies within an ellipsoidal uncertainty set such that we can claim that the obtained result will be achieved in a polynomial time algorithm (as it is guaranteed by the RO methodology). The robust counterpart model is presented.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

MO-FG-CAMPUS-TeP3-01: A Model of Baseline Shift to Improve Robustness of Proton Therapy Treatments of Moving Tumors

Purpose: The shift in mean position of a moving tumor also known as “baseline shift”, has been modeled, in order to automatically generate uncertainty scenarios for the assessment and robust optimization of proton therapy treatments in lung cancer. Methods: An average CT scan and a Mid-Position CT scan (MidPCT) of the patient at the planning time are first generated from a 4D-CT data. The mean position of the tumor along the breathing cycle is represented by the GTV contour in the MidPCT. Several studies reported both systematic and random variations of the mean tumor position from fraction to fraction. Our model can simulate this baseline shift by generating a local deformation field that moves the tumor on all phases of the 4D-CT, without creating any non-physical artifact. The deformation field is comprised of normal and tangential components with respect to the lung wall in order to allow the tumor to slip within the lung instead of deforming the lung surface. The deformation field is eventually smoothed in order to enforce its continuity. Two 4D-CT series acquired at 1 week of interval were used to validate the model. Results: Based on the first 4D-CT set, the model was able to generate a third 4D-CT that reproduced the 5.8 mm baseline-shift measured in the second 4D-CT. Water equivalent thickness (WET) of the voxels have been computed for the 3 average CTs. The root mean square deviation of the WET in the GTV is 0.34 mm between week 1 and week 2, and 0.08 mm between the simulated data and week 2. Conclusion: Our model can be used to automatically generate uncertainty scenarios for robustness analysis of a proton therapy plan. The generated scenarios can also feed a TPS equipped with a robust optimizer. Kevin Souris, Ana Barragan, and Dario Di Perri are financially supported by Televie Grants from F.R.S.-FNRS.

60 APPLIED LIFE SCIENCES↗
NASA NTRS2013

Risk-Constrained Dynamic Programming for Optimal Mars Entry, Descent, and Landing

A chance-constrained dynamic programming algorithm was developed that is capable of making optimal sequential decisions within a user-specified risk bound. This work handles stochastic uncertainties over multiple stages in the CEMAT (Combined EDL-Mobility Analyses Tool) framework. It was demonstrated by a simulation of Mars entry, descent, and landing (EDL) using real landscape data obtained from the Mars Reconnaissance Orbiter. Although standard dynamic programming (DP) provides a general framework for optimal sequential decisionmaking under uncertainty, it typically achieves risk aversion by imposing an arbitrary penalty on failure states. Such a penalty-based approach cannot explicitly bound the probability of mission failure. A key idea behind the new approach is called risk allocation, which decomposes a joint chance constraint into a set of individual chance constraints and distributes risk over them. The joint chance constraint was reformulated into a constraint on an expectation over a sum of an indicator function, which can be incorporated into the cost function by dualizing the optimization problem. As a result, the chance-constraint optimization problem can be turned into an unconstrained optimization over a Lagrangian, which can be solved efficiently using a standard DP approach.

Ono, Masahiro↗
DOE OSTI2023

A Multi-Objective Bayesian Optimized Human Assessed Multi-Target Generated Spectral Recommender System for Rapid Pareto Discoveries of Material Properties

Optimization for different tasks like material characterization, synthesis, and functional properties for desired applications over multi-dimensional control parameter and function spaces need a rapid strategic search through active learning. However, in all cases prior to optimization, the target material properties are assumed known and fixed, which mostly deviates from real-world scenarios in material synthesis. This can be critical for running expensive experiments on new materials, when the experimental results are fuzzy for any scientific outcomes due to improper target setting, ultimately wasting time and cost. The failure rate and cost are even higher over exploring on multi-target space, where we want to learn the pareto among multiple properties, to jointly optimize during material synthesis for desired applications. To address the challenge, here we introduce the human-operator attempt flexibility in the active learning based automated experiment framework, with generating multiple human assessed targets through a voting-based recommender system during real-time microscope measurements over the large material image space, sequentially learn/update multiple desired targets through a weighting system, and adaptively search in multiple material properties functional space for non-dominated pareto discoveries to maximize the custom structural similarity based acquisition function. We term this a multi-objective Bayesian optimized human assessed multi-target generated spectral recommender systems (MOBO-HAM-SRS). The approach has been demonstrated to peizoresponse force spectroscopy of a ferroelectric thin film, exploring with different kernels and acquisition functions. This work shows an advancement towards human-AI collaborated automated experiments, steering optimization trajectories through human overpowering AI at the early stage when uncertainty is high and AI overpowering human at the later stage with rapid exploration towards optimal goal, following human-assessed multiple targets properties.

Biswas, Arpan↗
DOE OSTI2026

Robust Design Under Uncertainty in Quantum Error Mitigation

Error mitigation techniques are crucial to achieving near-term quantum advantage. Classical postprocessing of quantum computation outcomes is a popular approach for error mitigation, which includes methods, such as zero noise extrapolation, virtual distillation, and learning-based error mitigation. However, these techniques have limitations due to the propagation of uncertainty resulting from the finite shot number of a quantum measurement. In this work, we introduce general and unbiased methods for quantifying the uncertainty and error of error-mitigated observables based on the strategic sampling of error mitigation outcomes. We then extend our approach to demonstrate the optimization of performance and robustness of error mitigation under uncertainty. To illustrate our methods, we apply them to zero noise extrapolation and Clifford date regression in the ground state of the XY model simulated using depolarizing and International Business Machines Corporation (IBM) Toronto noise models, respectively. In particular, we optimize the choice of noise levels and the allocation of shots for zero noise extrapolation and the distribution of the training circuits for Clifford data regression. While our methods are readily applicable to any postprocessing-based error mitigation approach, in practice they must not be prohibitively expensive—even though they perform optimizations of the error mitigation hyperparameters requiring sampling of a statistical distribution of error mitigation outcomes. By leveraging surrogate-based optimization, we show that our methods can efficiently perform optimal design for a zero noise extrapolation implementation. We then further demonstrate the transferability of learned zero noise extrapolation hyperparameters to other similar circuits.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Sequential Design of Experiments for Pilot Testing of Novel Solvent System

The CCSI2 program is supporting a six-month test campaign at the National Carbon Capture Center (NCCC) for evaluation of a novel water-lean solvent. This presentation describes CCSI2’s efforts in process modeling of the solvent system for both coal and natural gas-based flue gas sources and initial uncertainty quantification (UQ) work to estimate parametric uncertainty in key sub-models of interest (e.g., thermodynamics, mass transfer, reaction kinetics). Moreover, perspective is provided on how UQ and sequential design of experiments (SDoE) tools are used to assess the impact of model uncertainty on projected process performance, use this information to optimize data collection during the campaign, and refine process models through data collection. This framework is expected to reduce the overall model uncertainty, and thus risk associated with scale-up as the process moves towards commercialization.

Morgan, Joshua↗
DOE OSTI2021

From noise to information: The transfer function formalism for uncertainty quantification in reconstructing the nuclear density

The neutron distribution of neutron-rich nuclei provides critical information on the structure of finite nuclei and neutron stars. Parity violating experiments—such as PREX and CREX—provide a clean and largely model-independent determination of neutron densities. Such experiments, however, are challenging and expensive, which is why sound statistical arguments are required to maximize the information gained. We introduce a new framework, the “transfer function formalism,” aimed at uncertainty quantification, model selection, and experimental design in the context of neutron densities. The transfer functions (TFs) are built analytically by expressing the linear response of the objective function (e.g., χ2) to small perturbations of the data. Using the TF formalism, we are able to analyze the expected overall uncertainty—quantified in terms of bias and variance—of the mean square radius and interior density of 48 Ca and 208 Pb. Using relativistic mean field models as a proxy for the weak-charge density—and assuming that a total of five measurements could be performed on the weak form factor of 48 Ca and 208 Pb—we identify the optimal models and experimental locations that minimize the uncertainty in the extraction of the radius and interior density. We also explore the use of the TF formalism to understand the influence of prior distributions for the model parameters, as well as the optimization of model hyperparameters not constrained by the data. Here,we establish how the choice of experimental locations and the model that is used can have a significant impact on the final uncertainties of the extracted quantities of interest. For challenging experiments such as CREX and PREX, a proper quantification of such uncertainties is critical. We have demonstrated how the TF formalism provides several advantages for this type of analysis.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Stochastic Home Energy Management Systems with Varying Controllable Resources

This paper studies the performance of a model predictive control (MPC) algorithm in a home energy management system (HEMS) as the set of controllable resources varies and under both a constant and a time-of-use (TOU) electricity price structure. The set of controllable resources includes residentially-owned photovoltaic (PV) panels, a home battery system (HBS), an electric vehicle (EV), and a home heating, ventilation, and air conditioning (HVAC) system. The HEMS optimally schedules the set of controllable resources given user preferences such as indoor thermal comfort and electricity cost sensitivity. The home energy management system is built on a chance constrained, MPC-based algorithm, where the chance constraint ensures the indoor thermal comfort is satisfied with a high probability given uncertainty in the outdoor temperature and solar irradiance forecasts. Simulation results for varying sets of controllable resources under two different electricity price structures demonstrate the variation in the HEMS control with respect to HBS operation, electricity cost, and grid power usage.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗