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DOE OSTI2021

An Approach to Bayesian Optimization for Design Feasibility Check on Discontinuous Black-Box Functions

The paper presents a novel approach to applying Bayesian Optimization (BO) in predicting an unknown constraint boundary, also representing the discontinuity of an unknown function, for a feasibility check on the design space, thereby representing a classification tool to discern between a feasible and infeasible region. Bayesian optimization is a low-cost black-box global optimization tool in the Sequential Design Methods where one learns and updates knowledge from prior evaluated designs, and proceeds to the selection of new designs for future evaluation. However, BO is best suited to problems with the assumption of a continuous objective function and does not guarantee true convergence when having a discontinuous design space. This is because of the insufficient knowledge of the BO about the nature of the discontinuity of the unknown true function. In this paper, we have proposed to predict the location of the discontinuity using a BO algorithm on an artificially projected continuous design space from the original discontinuous design space. The proposed approach has been implemented in a thin tube design with the risk of creep-fatigue failure under constant loading of temperature and pressure. The stated risk depends on the location of the designs in terms of safe and unsafe regions, where the discontinuities lie at the transition between those regions; therefore, the discontinuity has also been treated as an unknown creep-fatigue failure constraint. The proposed BO algorithm has been trained to maximize sampling toward the unknown transition region, to act as a high accuracy classifier between safe and unsafe designs with minimal training cost. The converged solution has been validated for different design parameters with classification error rate and function evaluations at an average of <1% and ~150, respectively. Finally, the performance of our proposed approach in terms of training cost and classification accuracy of thin tube design is shown to be better than the existing machine learning (ML) algorithms such as Support Vector Machine (SVM), Random Forest (RF), and Boosting.

Engineering↗

DOE OSTI2025

Modeling the Behavior of Complex Aqueous Electrolytes Using Machine Learning Interatomic Potentials: The Case of Sodium Sulfate

Understanding the structure and thermodynamics of solvated ions is essential for advancing applications in electrochemistry, water treatment, and energy storage. While ab initio molecular dynamics methods are highly accurate, they are limited by short accessible time and length scales whereas classical force fields struggle with accuracy. Herein, we explore the structure and thermodynamics of complex monovalent-divalent ion pairs using Na 2 SO 4 (aq) as a case study by applying a machine learning interatomic potential (MLIP) trained on density functional theory (DFT) data. Our MLIP-based approach reproduces key bulk properties such as density and radial distribution functions of water. We provide the hydration structure of the sodium and sulfate ions in the 0.1–2 M concentration range and the one-dimensional and two-dimensional potentials of mean force for the sodium–sulfate ion pairing at the low concentration limit (0.1 M), which are inaccessible to DFT. At low concentrations, the sulfate ion is strongly solvated, leading to the stabilization of solvent-separated ion pairs over contact ion pairs. Minimum energy pathway analysis revealed that coordinating two sodium ions with a sulfate ion is a multistep process whereby the sodium ions coordinate to the sulfate ion sequentially. Finally, we demonstrate that MLIPs allow the study of solvated ions beyond simple monovalent pairs with DFT-level accuracy in their low concentration limit (0.1 M) via statistically converged properties from ns-long simulations.

anions↗

DOE OSTI2023

Extending Conformal Prediction to Hidden Markov Models with Exact Validity via de Finetti’s Theorem for Markov Chains

Conformal prediction is a widely used method to quantify uncertainty in settings where the data is independent and identically distributed (IID), or more generally, exchangeable. Conformal prediction takes in a pre-trained classifier and a calibration dataset as inputs, and returns a function which maps feature vectors to subsets of classes. The output of the returned function for a new feature vector is guaranteed to contain the true class with a pre-specified confidence. Despite its success and usefulness in IID settings, extending conformal prediction to non-exchangeable (e.g., Markovian) data in a manner that provably preserves all desirable theoretical properties has largely remained an open problem. As a solution, we extend conformal prediction to the setting of a Hidden Markov Model (HMM) with unknown parameters. The key idea behind the proposed method is to partition the non-exchangeable Markovian data from the HMM into exchangeable blocks by exploiting the de Finetti’s Theorem for Markov Chains discovered by Diaconis and Freedman (1980). The permutations of the exchangeable blocks are then viewed as randomizations of the observed Markovian data from the HMM. The proposed method provably retains all desirable theoretical guarantees offered by the classical conformal prediction framework and is general enough to be useful in many sequential prediction problems.

Nettasinghe, Don Buddhika Wijayantha↗

NASA NTRS2004

Subsonic Aircraft With Regression and Neural-Network Approximators Designed

At the NASA Glenn Research Center, NASA Langley Research Center's Flight Optimization System (FLOPS) and the design optimization testbed COMETBOARDS with regression and neural-network-analysis approximators have been coupled to obtain a preliminary aircraft design methodology. For a subsonic aircraft, the optimal design, that is the airframe-engine combination, is obtained by the simulation. The aircraft is powered by two high-bypass-ratio engines with a nominal thrust of about 35,000 lbf. It is to carry 150 passengers at a cruise speed of Mach 0.8 over a range of 3000 n mi and to operate on a 6000-ft runway. The aircraft design utilized a neural network and a regression-approximations-based analysis tool, along with a multioptimizer cascade algorithm that uses sequential linear programming, sequential quadratic programming, the method of feasible directions, and then sequential quadratic programming again. Optimal aircraft weight versus the number of design iterations is shown. The central processing unit (CPU) time to solution is given. It is shown that the regression-method-based analyzer exhibited a smoother convergence pattern than the FLOPS code. The optimum weight obtained by the approximation technique and the FLOPS code differed by 1.3 percent. Prediction by the approximation technique exhibited no error for the aircraft wing area and turbine entry temperature, whereas it was within 2 percent for most other parameters. Cascade strategy was required by FLOPS as well as the approximators. The regression method had a tendency to hug the data points, whereas the neural network exhibited a propensity to follow a mean path. The performance of the neural network and regression methods was considered adequate. It was at about the same level for small, standard, and large models with redundancy ratios (defined as the number of input-output pairs to the number of unknown coefficients) of 14, 28, and 57, respectively. In an SGI octane workstation (Silicon Graphics, Inc., Mountainview, CA), the regression training required a fraction of a CPU second, whereas neural network training was between 1 and 9 min, as given. For a single analysis cycle, the 3-sec CPU time required by the FLOPS code was reduced to milliseconds by the approximators. For design calculations, the time with the FLOPS code was 34 min. It was reduced to 2 sec with the regression method and to 4 min by the neural network technique. The performance of the regression and neural network methods was found to be satisfactory for the analysis and design optimization of the subsonic aircraft.

Patnaik, Surya N.↗

NASA NTRSDate not supplied

Probabilistic Calibration of Expensive Models using Efficiently Trained Surrogates

Calibration of computational models in the presence of uncertainty is often cast as a Bayesian inference problem and solved via sampling methods, e.g., Markov chain Monte Carlo. When the computational model is expensive, this task becomes intractable due to the large number of samples required to accurately estimate the posterior distribution of the calibration parameters. A popular solution to this problem is to use machine learning to develop a faster-to-evaluate, lower-fidelity substitute for the original model to serve as a surrogate while solving the inference problem. Although considered an offline cost, generating training data to construct this surrogate model can still be an expensive task in practice. An active learning algorithm is presented that focuses training on improving surrogate accuracy specifically in and around the bulk of the posterior distribution, as this is where the model is exercised during calibration. Candidate samples are drawn from families of distributions related to an approximation of the posterior. The sample maximizing predictive variance is then selected for evaluation by the original computational model, yielding a label for the training point. Iterating this approach increases efficiency relative to space filling designs (e.g., Latin hypercube sampling) by avoiding low probability points. Practical considerations are discussed, including the benefits of using a sequential Monte Carlo sampling approach, convergence heuristics, and the importance of both exploration and exploitation given that the true posterior is unknown a priori.

uncertainty quantification↗

DOE OSTI2024

Prognostic analysis of high-flow nasal cannula therapy and non-invasive ventilation in mild to moderate hypoxemia patients and construction of a machine learning model for 48-h intubation prediction—a retrospective analysis of the MIMIC database

Background This study aims to investigate the clinical outcome between high-flow nasal cannula (HFNC) and non-invasive ventilation (NIV) therapy in mild to moderate hypoxemic patients on the first ICU day and to develop a predictive model of 48-h intubation. Methods The study included adult patients from the MIMIC III and IV databases who first initiated HFNC or NIV therapy due to mild to moderate hypoxemia (100 < PaO2/FiO2 ≤ 300). The 48-h and 30-day intubation rates were compared using cross-sectional and survival analysis. Nine machine learning and six ensemble algorithms were deployed to construct the 48-h intubation predictive models, of which the optimal model was determined by its prediction accuracy. The top 10 risk and protective factors were identified using the Shapley interpretation algorithm. Result A total of 123,042 patients were screened, of which, 673 were from the MIMIC IV database for ventilation therapy comparison (HFNC n = 363, NIV n = 310) and 48-h intubation predictive model construction (training dataset n = 471, internal validation set n = 202) and 408 were from the MIMIC III database for external validation. The NIV group had a lower intubation rate (23.1% vs. 16.1%, p = 0.001), ICU 28-day mortality (18.5% vs. 11.6%, p = 0.014), and in-hospital mortality (19.6% vs. 11.9%, p = 0.007) compared to the HFNC group. Survival analysis showed that the total and 48-h intubation rates were not significantly different. The ensemble AdaBoost decision tree model (internal and external validation set AUROC 0.878, 0.726) had the best predictive accuracy performance. The model Shapley algorithm showed Sequential Organ Failure Assessment (SOFA), acute physiology scores (APSIII), the minimum and maximum lactate value as risk factors for early failure and age, the maximum PaCO 2 and PH value, Glasgow Coma Scale (GCS), the minimum PaO 2 /FiO 2 ratio, and PaO 2 value as protective factors. Conclusion NIV was associated with lower intubation rate and ICU 28-day and in-hospital mortality. Further survival analysis reinforced that the effect of NIV on the intubation rate might partly be attributed to the other impact factors. The ensemble AdaBoost decision tree model may assist clinicians in making clinical decisions, and early organ function support to improve patients’ SOFA, APSIII, GCS, PaCO 2 , PaO 2 , PH, PaO 2 /FiO 2 ratio, and lactate values can reduce the early failure rate and improve patient prognosis.

Fu, Wei↗

DOE OSTI2025

Neural chaos: A spectral stochastic neural operator

Building surrogate models for operators with uncertainty quantification capabilities is essential for many engineering applications where randomness–such as variability in material properties, boundary conditions, and initial conditions–is unavoidable. Polynomial Chaos Expansion (PCE) is widely recognized as a go-to method for constructing stochastic surrogates in both intrusive and non-intrusive ways, and it has recently been used in the context of operator learning. However, its application becomes challenging for complex or high-dimensional processes, as achieving accuracy requires higher-order polynomials, which can increase computational demand and/or the risk of overfitting. Furthermore, PCE requires specialized treatments to manage random variables that are not independent, and these treatments may be problem-dependent or may fail with increasing complexity. Here, in this work, we adopt the same formalism as the spectral expansion used in PCE; however, we replace the classical polynomial basis functions with neural network (NN) basis functions to leverage their expressivity. To achieve this, we propose an algorithm that identifies NN-parameterized basis functions in a purely data-driven manner, without any prior assumptions about the joint distribution of the random variables involved, whether independent or dependent, or about their marginal distributions. The proposed algorithm identifies each NN-parameterized basis function sequentially, ensuring they are orthogonal with respect to the data distribution. The basis functions are constructed directly on the joint stochastic variables without requiring a tensor product structure or assuming independence of the random variables. This approach may offer greater flexibility for complex stochastic models, while simplifying implementation compared to the tensor product structures typically used in PCE to handle random vectors. This is particularly advantageous given the current state of open-source packages, where building and training neural networks can be done with just a few lines of code and extensive community support. We demonstrate the effectiveness of the proposed scheme through several numerical examples of varying complexity and provide comparisons with classical PCE.

Polynomial chaos expansion↗

DOE OSTI2025

PDF Entity Annotation Tool (PEAT)

While different text mining approaches – including the use of Artificial Intelligence (AI) and other machine based methods - continue to expand at a rapid pace, the tools used by researchers to create the labeled datasets required for training, modeling, and evaluation remain rudimentary. Labeled datasets contain the target attributes the machine is going to learn; for example, training an algorithm to delineate between images of a car or truck would generally require a set of images with a quantitative description of the underlying features of each vehicle type. Development of labeled textual data that can be used to build natural language machine learning models for scientific literature is not currently integrated into existing manual workflows used by domain experts. Published literature is rich with important information, such as different types of embedded text, plots, and tables that can all be used as inputs to train ML/natural language processing (NLP) models, when extracted and prepared in machine readable formats. Currently, both normalized data extraction of use to domain experts and extraction to support development of ML/NLP models are labor intensive and cumbersome manual processes. Automatic extraction of data and information from formats such as PDFs that are optimized for layout and human readability, not machine readability. The PDF (Portable Document Format) Entity Annotation Tool (PEAT) was developed with the goal of allowing users to annotate publications within their current print format, while also allowing those annotations to be captured in a machine-readable format. One of the main issues with traditional annotation tools is that they require transforming the PDF into plain text to facilitate the annotation process. While doing so lessens the technical challenges of annotating data, the user loses all structure and provenance that was inherent in the underlying PDF. Also, textual data extraction from PDFs can be an error prone process. Challenges include identifying sequential blocks of text and a multitude of document formats (multiple columns, font encodings, etc.). As a result of these challenges, using existing tools for development of NLP/ML models directly from PDFs is difficult because the generated outputs are not interoperable. We created a system that allows annotations to be completed on the original PDF document structure, with no plain text extraction. The result is an application that allows for easier and more accurate annotations. In addition, by including a feature that grants the user the ability to easily create a schema, we have developed a system that can be used to annotate text for different domain-centric schemas of relevance to subject matter experts. Different knowledge domains require distinct schemas and annotation tags to support machine learning.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2014

Temporal Changes in Left Ventricular Mechanics: Impact of Bed Rest and Exercise

BACKGROUND Current techniques used to assess cardiac function following spaceflight or head-down tilt bed rest (HDTBR) involve invasive and time consuming procedures such as Swan-Ganz catheterization or cardiac magnetic resonance imaging. An alternative approach, echocardiography, can monitor cardiac morphology and function via sequential measurements of left ventricular (LV) mass and ejection fraction (EF). However, LV mass and EF are insensitive measures of early (subclinical) cardiac deconditioning, and a decrease in LV mass and EF become evident only once significant deconditioning has already occurred. The use of more sensitive and specific echocardiographic techniques such as speckle tracking imaging may address the current limitations of conventional cardiac imaging techniques to provide insight into the magnitude and time course of cardiac deconditioning. METHODS Speckle tracking assessment of longitudinal, radial, and circumferential strain and twist was used to evaluate the impact of 70 days of HDTBR (n=7) and HDTBR + exercise (n=11) on temporal changes in LV mechanics. Echocardiograms were performed pre (BR-2), during (BR31, 70), and following (BR+4hr) HDTBR. Multi-level modeling was used to evaluate the effect of HDTBR condition (Control, Exercise) on cardiac variables. RESULTS Compared to BR-2, longitudinal (BR-2: - 19.0 +/- 1.8%; BR31: -15.9 +/- 2.4%; BR70: -14.9 +/- 2.4%; BR+4hr: -16.0 +/- 2.1%) and radial (BR-2: 15.0 +/- 1.9%; BR31: 12.3 +/- 2.4%; BR70: 11.3 +/- 2.2%; BR+4hr: 13.5 +/- 2.5% ) strains were significantly impaired during and following bed rest (p<0.05), while twist (BR-2: 18.0 +/- 4.0deg; BR31: 18.1 +/- 3.8deg; BR70: 17.0 +/- 3.6deg; BR+4hr:18.1 +/- 4.3deg) was significantly decreased at BR70 (p<0.05). In contrast, exercise preserved LV mechanics for longitudinal strain (BR-2: -19.1 +/- 1.5%; BR 31: -19.0 +/- 2.4%; BR70: -19.1 +/- 2.7%; BR+4hr: -17.8 +/- 2.1%), radial strain (BR-2: 13.8 +/- 2.4; BR31: 14.7 +/- 2.4; BR70: 14.4 +/- 1.6; BR+4hr: 14.4 +/- 2.4), and twist (BR-2: 17.8 +/- 3.6deg; BR31: 18.0 +/- 3.6deg; BR70: 18.2 +/- 5.9deg; BR+4hr: 18.3 +/- 4.2deg). CONCLUSIONS Speckle-tracking echocardiography provides important new insight into temporal changes in LV mechanics during disuse and exercise training.

Scott, Jessica M.↗