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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Process window estimation in manufacturing through Entropy-Sigma active learning

In manufacturing, there exist boundary identification problems for defining parameter spaces that meet desired thresholds on outcomes. This paper presents an Entropy-Sigma acquisition function for active learning of the process window/map in manufacturing using a Gaussian Process surrogate. Here, the method is applied to identify the stability boundary for the stability process map in machining using time-domain simulations with a periodic sampling stability metric. Results show that the proposed Entropy-Sigma method significantly outperforms Latin hypercube sampling or grid-based methods. The described method can be applied to identify the process window/map for any manufacturing application using a quantitative process outcome metric.

42 ENGINEERING↗
DOE OSTI2026

Using Flory–Huggins-informed human-in-the-loop Bayesian optimization to map the phase diagram of polymer blends

Mapping the phase diagram of polymer blends is an essential step in controlling the structure–property relationship of polymer-based materials. However, traditional grid-based approaches are inefficient and rely on subjective judgements for terminating the experimental campaign. Artificial intelligence-guided experimentation offers a compelling alternative, especially when data-driven decision-making is interfaced with established polymer thermodynamics to improve efficiency and interpretability. Here, we introduce a physics-informed Bayesian optimization approach to guide the mapping of the phase diagram of a model blend containing poly(methyl methacrylate) and poly(styrene-ran-acrylonitrile). Physical information is derived from a Flory–Huggins representation of the spinodal curve, which is integrated into the Bayesian optimization process as a structured prior mean that acts as a soft constraint. Implemented as a human-in-the-loop workflow, the approach leverages optical imaging of film cloudiness with iterative Gaussian process surrogate modeling and a parameter selection decision policy to identify the composition-temperature conditions for sequential iterations. Convergence of kernel and Flory–Huggins-based hyperparameters provided a stopping criterion, ensuring an objective and interpretable termination of the experimental campaign. The framework recovered the known lower critical solution temperature (∼160 °C), while increasing material efficiency through targeted sampling. This work establishes a proof-of-concept for the application of Bayesian optimization workflows to study polymer blend miscibility.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Multi-objective Bayesian optimization of ferroelectric materials with interfacial control for memory and energy storage applications

Optimization of materials’ performance for specific applications often requires balancing multiple aspects of materials’ functionality. Even for the cases where a generative physical model of material behavior is known and reliable, this often requires search over multidimensional function space to identify low-dimensional manifold corresponding to the required Pareto front. In this work, we introduce the multi-objective Bayesian optimization (MOBO) workflow for the ferroelectric/antiferroelectric performance optimization for memory and energy storage applications based on the numerical solution of the Ginzburg–Landau equation with electrochemical or semiconducting boundary conditions. MOBO is a low computational cost optimization tool for expensive multi-objective functions, where we update posterior surrogate Gaussian process models from prior evaluations and then select future evaluations from maximizing an acquisition function. Using the parameters for a prototype bulk antiferroelectric (PbZrO 3 ), we first develop a physics-driven decision tree of target functions from the loop structures. We further develop a physics-driven MOBO architecture to explore multidimensional parameter space and build Pareto-frontiers by maximizing two target functions jointly—energy storage and loss. This approach allows for rapid initial materials and device parameter selection for a given application and can be further expanded toward the active experiment setting. The associated notebooks provide both the tutorial on MOBO and allow us to reproduce the reported analyses and apply them to other systems (https://github.com/arpanbiswas52/MOBO_AFI_Supplements).

36 MATERIALS SCIENCE↗
DOE OSTI2026

Selecting Critical Scenarios of DER Adoption in Distribution Grids Using Bayesian Optimization

We develop a new methodology to select scenarios of DER adoption most critical for distribution grids. Anticipating risks of future voltage and line flow violations due to additional PV adopters is central for utility investment planning but continues to rely on deterministic or ad hoc scenario selection. We propose a highly efficient search framework based on multi-objective Bayesian Optimization. We treat underlying grid stress metrics as computationally expensive black-box functions, approximated via Gaussian Process surrogates and design an acquisition function based on probability of scenarios being Pareto-critical across a collection of line- and bus-based violation objectives. Our approach provides a statistical guarantee and offers an order of magnitude speed-up relative to a conservative exhaustive search. Case studies on realistic feeders with 200-400 buses demonstrate the effectiveness and accuracy of our approach.

Mulkin, Olivier↗
DOE OSTI2021

A Multi-Objective Bayesian Optimization Approach Using the Weighted Tchebycheff Method

Abstract Bayesian optimization (BO) is a low-cost global optimization tool for expensive black-box objective functions, where we learn from prior evaluated designs, update a posterior surrogate Gaussian process model, and select new designs for future evaluation using an acquisition function. This research focuses upon developing a BO model with multiple black-box objective functions. In the standard multi-objective (MO) optimization problem, the weighted Tchebycheff method is efficiently used to find both convex and non-convex Pareto frontiers. This approach requires knowledge of utopia values before we start optimization. However, in the BO framework, since the functions are expensive to evaluate, it is very expensive to obtain the utopia values as a prior knowledge. Therefore, in this paper, we develop a MO-BO framework where we calibrate with multiple linear regression (MLR) models to estimate the utopia value for each objective as a function of design input variables; the models are updated iteratively with sampled training data from the proposed MO-BO. These iteratively estimated mean utopia values are used to formulate the weighted Tchebycheff MO acquisition function. The proposed approach is implemented in two numerical test examples and one engineering design problem of optimizing thin tube geometries under constant loading of temperature and pressure, with minimizing the risk of creep-fatigue failure and design cost, along with risk-based and manufacturing constraints. Finally, the model accuracy with frequentist, Bayesian and without MLR-based calibration are compared to true Pareto solutions.

Engineering↗
DOE OSTI2024

Portable, heterogeneous ensemble workflows at scale using libEnsemble

libEnsemble is a Python-based toolkit for running dynamic ensembles, developed as part of the DOE Exascale Computing Project. The toolkit utilizes a unique generator–simulator–allocator paradigm, where generators produce input for simulators, simulators evaluate those inputs, and allocators decide whether and when a simulator or generator should be called. The generator steers the ensemble based on simulation results. Generators may, for example, apply methods for numerical optimization, machine learning, or statistical calibration. libEnsemble communicates between a manager and workers. Flexibility is provided through multiple manager–worker communication substrates each of which has different benefits. These include Python’s multiprocessing, mpi4py, and TCP. Multisite ensembles are supported using Balsam or Globus Compute. We overview the unique characteristics of libEnsemble as well as current and potential interoperability with other packages in the workflow ecosystem. We highlight libEnsemble’s dynamic resource features: libEnsemble can detect system resources, such as available nodes, cores, and GPUs, and assign these in a portable way. These features allow users to specify the number of processors and GPUs required for each simulation; and resources will be automatically assigned on a wide range of systems, including Frontier, Aurora, and Perlmutter. Such ensembles can include multiple simulation types, some using GPUs and others using only CPUs, sharing nodes for maximum efficiency. We also describe the benefits of libEnsemble’s generator–simulator coupling, which easily exposes to the user the ability to cancel, and portably kill, running simulations based on models that are updated with intermediate simulation output. We demonstrate libEnsemble’s capabilities, scalability, and scientific impact via a Gaussian process surrogate training problem for the longitudinal density profile at the exit of a plasma accelerator stage. In conclusion, the study uses gpCAM for the surrogate model and employs either Wake-T or WarpX simulations, highlighting efficient use of resources that can easily extend to exascale.

Dynamic ensembles↗
DOE OSTI2023

Optimization of a cyclone using MFIX and Nodeworks

Video depicting the optimization process of a cyclone on NETL's chemical looping reactor (CLR) using MFIX and Nodeworks. MFIX is used to model the cyclone using PIC. Nodeworks is then used to generate proposed geometry changes using a Latin hypercube. Each design is simulated, with an objective value being computed based on the cyclone efficiency and pressure drop. A Gaussian Process surrogate model is then constructed from the objective values. This surrogate model is then used by a differential evolution optimization algorithm to identify the optimal cyclone design. Details published here: Weber, J., Fullmer, W., Gel, A., and Musser, J. (February 4, 2020). "Optimization of a Cyclone Using Multiphase Flow Computational Fluid Dynamics." ASME. J. Fluids Eng. March 2020; 142(3): 031111. https://doi.org/10.1115/1.4045952 OSTI: https://www.osti.gov/pages/servlets/purl/1763893

cyclone↗
DOE OSTI2023

An ICME Modeling Framework for Titanium/Tungsten-Carbide Metal Matrix Composites

This report describes a collaborative project to develop a validated, predictive model for the high temperature mechanical properties of a titanium-matrix, tungsten-carbide/cobalt-reinforced metal matrix composite. The modeling approach was to first develop a detailed, microstructural model linking the material structure and the interfacial debonding properties to the effective properties of the material. The project then completed a throughput simulation campaign to generate a large number of simulations for discrete microstructures and different debonding parameters. Finally, the project trained a fast, Gaussian process surrogate model against this simulation database to provide a quick model linking the material compositions, structure, and processing parameters to the resulting material properties. This model was validated against high temperature tensile test data on a few particular composite compositions. The tests validate the model predictions for ultimate tensile strength and uniform elongation/ductility, meaning the final surrogate model can now be used to tune the material composition and processing parameters to identify optimal composite compositions for particular applications.

36 MATERIALS SCIENCE↗
NASA NTRS2026

Benchmarking Bayesian Optimization Frameworks and Acquisition Strategies for Materials Discovery and Autonomous Laboratories

Bayesian optimization (BO) can accelerate materials discovery by guiding expensive experiments toward the most promising processing conditions. We systematically compare five BO surrogate and framework combinations (Gaussian processes in Ax, Gaussian processes and Monte-Carlo neural networks in BayBE, random forests in Lolopy, and tree-structured Parzen (TPE) estimators in Hyperopt) on three benchmarks that mimic common materials design tasks (a discrete solid-electrolyte composition space, a hybrid discrete/continuous laminate-composite design problem solved with micromechanics modeling, and the continuous Ishigami analytic function which is a standard optimization benchmark). Each BO surrogate is paired with posterior mean, probability of improvement, and expected improvement acquisition functions and run for 100 trials from randomized initial samples with uniform random search providing a control. Across five random seeds per setting, BayBE’s Gaussian-process surrogate with expected improvement consistently reached ≥95 % of the known optimum in the fewest evaluations, while Lolopy’s random forest matched or exceeded GP performance on purely categorical or mixed spaces at a higher computational cost. Posterior mean alone often stagnated at local optima, underscoring the need for exploration, whereas probability and expected improvement balanced exploration and exploitation leading to better optimization in fewer trials. Execution times ranged from milliseconds for TPE to minutes for neural-network and random-forest surrogates. These results establish baseline expectations for BO in automated materials laboratories and highlight expected improvement with Gaussian processes as a reliable first choice, with random forests offering a strong alternative when categorical variables dominate. The benchmark suite and code are released to facilitate future surrogate, acquisition, and constraint-handling research in data-driven materials optimization.

Bayesian optimization↗
DOE OSTI2024

Bayes_Opt-SWMM: A Gaussian process-based Bayesian optimization tool for real-time flood modeling with SWMM

Real-time flood model plays a pivotal role in averting urban flood damage, particularly when there is minimal lead time for preparatory measures. However, urban flood modeling in real-time often contends with inherent uncertainties arising from input data uncertainty and parameter ambiguities. Here this study introduces a real-time calibration (RTC) tool called Bayes_Opt-SWMM, specifically tailored for real-time urban flood modeling and uncertainty optimization. This tool leverages the Gaussian process-based Bayesian optimization algorithm and interfaces seamlessly with the Stormwater Management Model (SWMM). It integrates real-time model forcing data and flood monitoring collected through sensors and gauges which are strategically placed within critical locations of urban drainage systems. Our approach hinges on the Surrogate Model based Uncertainty Optimization (SMUO) concept, providing an avenue for enhancing real-time flood modeling. Bayes_Opt-SWMM runs the optimization process using a surrogate model called Gaussian Process emulator with two inference methods: (1) the Gaussian Process (GP) model and (2) Markov Chain Monte Carlo (MCMC) algorithm in GP model (GP_MCMC). Furthermore, three acquisition functions, namely Expected Improvement (EI), Maximum Probability of Improvement (MPI), and Lower Confidence Bound (LCB), facilitate optimal parameter fitting within the surrogate models. The efficiency of GP-based surrogate models in learning SWMM model parameters, leads to an improved uncertainty quantification and accelerated real-time flood modeling in urban areas. Overall, Bayes_Opt-SWMM emerges as a cost-effective and valuable tool for real-time flood modeling and monitoring, with significant potential for managing intelligent storm water systems in urban environments.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Bayesian calibration of strength model parameters from Taylor impact data

Materials strength plays a key role in determining the mechanical response of engineered structures. As such, accurate strength models are crucial in simulations involving complex loading conditions, particularly when deformation in the plastic regime is deemed important. In this work, a Gaussian process based surrogate for a finite element simulation of a Taylor impact test is developed and used for Bayesian calibration of the Preston–Tonks–Wallace strength model. Here, the surrogate model is shown to closely approximate the salient features of the Taylor cylinder deformation and is validated against simulation output before being used in the strength model calibration routine. The results show that Taylor impact test data can be used in the calibration of constitutive equations through the use of a combination of data science techniques, namely Gaussian processes and Bayesian inference.

36 MATERIALS SCIENCE↗
DOE OSTI2026

JetGP: A derivative enhanced Gaussian process library

Derivative enhanced Gaussian Processes (DEGPs) can significantly improve surrogate model accuracy over standard Gaussian Process (GP) formulations by incorporating derivative information. However, standard implementations scale poorly with dimension, limiting their use in high dimensional engineering problems. JetGP is a Python framework that unifies existing derivative enhanced GP methodologies into a single library and extends them to support arbitrary order derivative information. The library implements four complementary formulations: standard derivative enhanced Gaussian Processes (DEGP), directional DEGP (DDEGP), generalized directional DEGP (GDDEGP), and weighted DEGP (WDEGP). By unifying these approaches in a consistent interface with robust numerical implementations, JetGP enables practitioners to balance predictive accuracy and computational efficiency for high dimensional optimization, uncertainty quantification, and sensitivity analysis in engineering design.

Derivative enhanced Gaussian process↗
DOE OSTI2023

Adaptive, Active Learning, and Multifidelity Monte Carlo Methods in the MOOSE Stochastic Tools Module

MOOSE is an open-source computational platform for constructing multi-physics models and executing them in a massively parallel fashion. It has a stochastic tools module (STM) for forward/inverse uncertainty quantification (UQ) and surrogate modeling. This presentation details some recent developments to the STM with respect to the implementation of adaptive, active learning, and multifidelity Monte Carlo methods for forward UQ of computational models. Specifically, the adaptive Monte Carlo methods include Markov Chain Monte Carlo (MCMC)-driven algorithms like adaptive importance sampling and parallelized subset simulation for statistical QoI estimation, rare events analysis, and stochastic gradient-free optimization. The active learning methods include Gaussian Process (GP) surrogates and their training via Adam optimization, design of acquisition functions, and integration with samplers like Monte Carlo, adaptive importance, and parallelized subset simulation. These active learning methods are also designed to work in a batch mode, wherein, the required calls to the full computational model are executed in parallel whenever a user-specified batch size is met. The multifidelity methods in STM are broadly divided into two categories: hierarchical, where a defined hierarchy exists among the low-fidelity models, and peer, where all the low-fidelity models are treated equally. A GP surrogate is used to learn the differences between the low- and high-fidelity models in both multifidelity categories, and acquisition functions from the active learning classes are used to decide whether to rely on a low-fidelity model or call the expensive high-fidelity model. Alongside the software description and usage, applications are also presented to nuclear engineering computational models including a TRISO nuclear fuel particle, a reactor pressure vessel, and a heat-pipe microreactor.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Advancements in Constitutive Model Calibration: Leveraging the Power of Full‐Field DIC Measurements and In Situ Load Path Selection for Reliable Parameter Inference

Accurate material characterization and model calibration are essential for computationally supported high-consequence engineering decisions. Historically, characterization and calibration methods (1) use simplified test specimen geometries and global data, (2) cannot guarantee that sufficient characterization data are collected for a specific model of interest, (3) use deterministic methods that provide best-fit parameter values with no uncertainty quantification, and (4) are sequential, inflexible, and time-consuming. This work brings together several recent advancements into an improved workflow called interlaced characterization and calibration (ICC) that advances the state-of-the-art in constitutive model calibration. The ICC paradigm (1) employs tools to efficiently use full-field data to calibrate high-fidelity material models, (2) aligns the data needed with the data collected by adopting an optimal experimental design protocol, (3) quantifies parameter uncertainty through Bayesian inference and (4) incorporates these advancements into a quasi real-time feedback loop. The ICC framework is demonstrated here on the calibration of a material model using simulated full-field data for an aluminium cruciform specimen being deformed biaxially. The cruciform is actively driven through the myopically preferred load path using Bayesian optimal experimental design, which selects load steps that yield the maximum expected information gain (EIG). Principal component analysis (PCA) is performed on the model predictions of full-field displacements, and fast surrogate models are built to approximate the input-output relationships of the expensive finite element model. Furthermore, the tools developed and demonstrated here show that high-fidelity constitutive models can be efficiently and reliably calibrated with quantified uncertainty, thus supporting credible decision-making and potentially increasing the agility of solid mechanics modelling by enabling utilization of computational simulations at earlier stages of the design cycle.

Bayesian optimal experimental design↗
DOE OSTI2022

Bayesian inference of fiber orientation and polymer properties in short fiber-reinforced polymer composites

Herein we present a Bayesian methodology to infer the elastic modulus of the constituent polymer and the fiber orientation state in a short-fiber reinforced polymer composite (SFRP). The properties are inversely determined using only a few experimental tests. Developing composite manufacturing digital twins for SFRP composite processes, including injection molding and extrusion deposition additive manufacturing (EDAM) requires extensive experimental material characterization. In particular, characterizing the composite mechanical properties is time consuming and therefore, micromechanics models are used to fully identify the elasticity tensor. Hence, the objective of this paper is to infer the fiber orientation and the effective polymer modulus and therefore, identify the elasticity tensor of the composite with minimal experimental tests. To that end, we develop a hierarchical Bayesian model coupled with a micromechanics model to infer the fiber orientation and the polymer elastic modulus simultaneously which we then use to estimate the composite elasticity tensor. We motivate and demonstrate the methodology for the EDAM process but the development is such that it is applicable to other SFRP composites processed via other methods. Our results demonstrate that the approach provides a reliable framework for the inference, with as few as three tensile tests, while accounting for epistemic and aleatory uncertainty. Posterior predictive checks show that the model is able to recreate the experimental data well. The ability of the Bayesian approach to calibrate the material properties and its associated uncertainties, make it a promising tool for enabling a probabilistic predictive framework for composites manufacturing digital twins.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Deep Gaussian process-based cost-aware batch Bayesian optimization for complex materials design campaigns

The accelerating pace and expanding scope of materials discovery demand optimization frameworks that efficiently navigate vast design spaces with complex response surfaces while judiciously allocating limited evaluation resources. We present a cost-aware, batch Bayesian optimization scheme powered by deep Gaussian process (DGP) surrogates and a heterotopic querying strategy. Our DGP surrogate, formed by stacking GP layers, models complex hierarchical relationships among high-dimensional compositional features and captures correlations across multiple target properties, propagating uncertainty through successive layers. We integrate evaluation cost into an upper-confidence-bound acquisition extension, which, together with heterotopic querying, proposes small batches of candidates in parallel, balancing exploration of under-characterized regions with exploitation of high-mean, low-variance predictions across correlated properties. Applied to refractory high-entropy alloys for high-temperature applications, our framework converges to optimal formulations in fewer iterations with cost-aware queries than conventional GP-based BO, highlighting the value of deep, uncertainty-aware, cost-sensitive strategies in materials campaigns.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Discovering Active Subspaces for High-Dimensional Computer Models

Dimension reduction techniques have long been an important topic in statistics, and active subspaces (AS) have received much attention this past decade in the computer experiments literature. The most common approach towards estimating the AS is to use Monte Carlo with numerical gradient evaluation. While sensible in some settings, this approach has obvious drawbacks. Recent research has demonstrated that active subspace calculations can be obtained in closed form, conditional on a Gaussian process (GP) surrogate, which can be limiting in high-dimensional settings for computational reasons. In this paper, we produce the relevant calculations for a more general case when the model of interest is a linear combination of tensor products. These general equations can be applied to the GP, recovering previous results as a special case, or applied to the models constructed by other regression techniques including multivariate adaptive regression splines (MARS). Furthermore, using a MARS surrogate has many advantages including improved scaling, better estimation of active subspaces in high dimensions and the ability to handle a large number of prior distributions in closed form. In one real-world example, we obtain the active subspace of a radiation-transport code with 240 inputs and 9,372 model runs in under half an hour.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Active Learning‐Driven Inkless Additive Nanomanufacturing for Printed Electronics

Inkless additive nanomanufacturing for printed electronics promises broad material and substrate versatility, yet the high-dimensional print parameter space makes tuning print parameters time-intensive. We present a Bayesian optimization study that constructs a digital twin from printed-silver data to benchmark surrogate models, acquisition functions, and batch sizes head-to-head to achieve user-specified target resistance. Tested surrogate models included Gaussian process, random forest, and Bayesian neural network surrogates with expected improvement and confidence bound acquisition functions. In total, we evaluate 48 unique model configurations alongside a random sampling baseline for comparison. For printed silver, the Bayesian neural network with a batch size of one achieved the lowest average cumulative regret, approximately four times more efficient on average than random sampling. To balance performance and substrate space, a random forest model with expected improvement and a batch size of four was chosen as the model for validation testing. Applying this chosen configuration to copper with an additional print parameter, the model achieved a resistance within 0.15 Ω of a 1 Ω target in fewer than 30 printed lines across five validation sets. Altogether, the workflow yields a tuned and validated model that efficiently guides experiments toward the target while simultaneously learning the parameter space.

Bevel, Colton [Auburn University, AL (United State↗