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Results for “Gaussian Process Classification”

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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44 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Microstructure prediction for Ti-22Al-25Nb in laser powder bed fusion

This work presents a physics-informed framework for predicting solidification morphology and defect susceptibility in additively manufactured Ti–22Al–25Nb across a broad processing space. The framework integrates solidification microstructure selection (SMS) analysis with a single-track defect-based printability map to establish a unified methodology linking processing parameters to both interfacial morphology and manufacturability. Thermal gradients G and solidification rates R are first computed using the Thermo-Calc Additive Manufacturing (TC-AM) module, a finite-interface-dissipation (FID) phase-field (PF) model coupled with CALPHAD method is then employed to systematically distinguish planar and dendritic regimes as functions of $G$ and $R$. By superimposing the printability map onto the morphology projections, a comprehensive process–structure framework is obtained. Across most processing conditions, the predicted microstructure is predominantly dendritic, while planar growth emerges only under selected laser power $P$ and scan speed $v$ combinations. In addition to morphology classification, the framework quantifies the dendritic area fraction and introduces a width-based morphology descriptor to characterize the spatial extent of planar/dendritic regions within the melt pool. It provides mechanistic insight into the interplay between solidification physics and defect formation, offering practical guidance for parameter selection and microstructural control in Ti–22Al–25Nb additive manufacturing (AM).

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Classifying Agnostic Biosignatures using Raman, VNIR, and Elemental Data

How can we use our current wealth of terrestrial data, encompassing biogenic and abiogenic systems, to determine the distinguishing properties of life? SCOBI (Statistical Classification of Biosignature Information) uses machine learning techniques to algorithmically identify combinations of measurements that are “indicative of life”. A set of ~1000 observations, comprising elemental abundance, isotopic fractionation, VNIR reflectance, and (in progress) Raman spectra, have been assembled from existing literature and databases. The observations cover systems classified as “indicative alive” (e.g., cells, vegetation), “indicative non-alive” (e.g., fossils, teeth), “mixed indicative” (e.g., soil, pond water), or “non-indicative” (e.g., rocks, meteorites). VNIR data was preprocessed by linear interpolation from 400-2100 nm and smoothed with a Savitzky-Golay filter. To limit the amount of Earth-biochemistry-specific (non-agnostic) information included, the first five spectral features extracted were number of peaks, number of troughs, mean reflectance, mean peak width, and broadest peak width. To help further emphasize agnostic biosignatures, Earth-specific features such as chlorophylls have been manually flagged so that feature importance with and without them can be compared. Classifiers including k-nearest neighbors (KNN), Gaussian Naïve Bayes (GNB), logistic regression (LR), random forest (RF), and support vector machine (SVM) were implemented, as was a combination voting classifier. Performance metrics included false positive rates, false negative rates, and AUC with 50-50 test/train splits (Monte Carlo simulations). Key takeaways from this stage, prior to the inclusion of Raman spectra, are (1) the overall success rate of 0.933 AUC was most heavily influenced by the elemental abundance data; and (2) VNIR reflectance had the lowest classification performance with 0.52 AUC (58% of objects correctly classified). The next steps are to complete integration of Raman spectral data and to improve the approach to pre-processing and feature extraction for both types of spectral data, such as automated baseline removal, whole spectrum matching, and dimensionality reduction.

Biosignatures↗
DOE OSTI2023

Peri-Net-Pro: the neural processes with quantified uncertainty for crack patterns

Abstract This paper develops a deep learning tool based on neural processes (NPs) called the Peri-Net-Pro, to predict the crack patterns in a moving disk and classifies them according to the classification modes with quantified uncertainties. In particular, image classification and regression studies are conducted by means of convolutional neural networks (CNNs) and NPs. First, the amount and quality of the data are enhanced by using peridynamics to theoretically compensate for the problems of the finite element method (FEM) in generating crack pattern images. Second, case studies are conducted with the prototype microelastic brittle (PMB), linear peridynamic solid (LPS), and viscoelastic solid (VES) models obtained by using the peridynamic theory. The case studies are performed to classify the images by using CNNs and determine the suitability of the PMB, LBS, and VES models. Finally, a regression analysis is performed on the crack pattern images with NPs to predict the crack patterns. The regression analysis results confirm that the variance decreases when the number of epochs increases by using the NPs. The training results gradually improve, and the variance ranges decrease to less than 0.035. The main finding of this study is that the NPs enable accurate predictions, even with missing or insufficient training data. The results demonstrate that if the context points are set to the 10th, 100th, 300th, and 784th, the training information is deliberately omitted for the context points of the 10th, 100th, and 300th, and the predictions are different when the context points are significantly lower. However, the comparison of the results of the 100th and 784th context points shows that the predicted results are similar because of the Gaussian processes in the NPs. Therefore, if the NPs are employed for training, the missing information of the training data can be supplemented to predict the results.

Mathematics↗
DOE OSTI2022

Near-Infrared Spectroscopy can Predict Anatomical Abundance in Corn Stover

Feedstock heterogeneity is a key challenge impacting the deconstruction and conversion of herbaceous lignocellulosic biomass to biobased fuels, chemicals, and materials. Upstream processing to homogenize biomass feedstock streams into their anatomical components via air classification allows for a more tailored approach to subsequent mechanical and chemical processing. Here, we show that differing corn stover anatomical tissues respond differently to pretreatment and enzymatic hydrolysis and therefore, a one-size-fits-all approach to chemical processing biomass is inappropriate. To inform on-line downstream processing, a robust and high-throughput analytical technique is needed to quantitatively characterize the separated biomass. Predictive correlation of near-infrared spectra to biomass chemical composition is such a technique. Here, we demonstrate the capability of models developed using an “off-the-shelf,” industrially relevant spectrometer with limited spectral range to make strong predictions of both cell wall chemical composition and the relative abundance of anatomical components of the corn stover, the latter for the first time ever. Gaussian process regression (GPR) yields stronger correlations (average R 2 v = 88% for chemical composition and 95% for anatomical relative abundance) than the more commonly used partial least squares (PLS) regression (average R 2 v = 84% for chemical composition and 92% for anatomical relative abundance). In nearly all cases, both GPR and PLS outperform models generated using neural networks. These results highlight the potential for coupling NIRS with predictive models based on GPR due to the potential to yield more robust correlations.

09 BIOMASS FUELS↗
DOE OSTI2026

Bayesian Optimization of Catalysis with In-Context Learning

Large language models (LLMs) can perform accurate classification with zero or few examples through in-context learning (ICL), allowing the model to observe query-relevant examples at inference time and eliminating the need for additional weight updates to generalize beyond its original training data. We extend this capability to regression with uncertainty estimation using frozen LLMs (e.g., GPT-4o, Gemini), enabling Bayesian optimization (BO) in natural language without explicit model training or feature engineering. We apply this to materials discovery by representing materials as synthesis and testing procedures for use in natural language prompts. This Bayesian, design-first approach prioritizes optimization toward target material properties before detailed characterization, in contrast to conventional experimental workflows that often emphasize characterization of suboptimal materials. On benchmarks like aqueous solubility and oxidative coupling of methane (OCM), BO-ICL matches or outperforms Gaussian processes. In live experiments on the reverse water–gas shift (RWGS) reaction, BO-ICL identifies multimetallic catalysts that approach equilibrium CO yield within 6 and 10 iterations from a pool of 3,700 and 360,000 candidates, respectively. Our method redefines materials representation and accelerates discovery, with broad applications across catalysis, materials science, and AI.

Calibration↗
DOE OSTI2024

Yet Another Discriminant Analysis (YADA): A Probabilistic Model for Machine Learning Applications

This paper presents a probabilistic model for various machine learning (ML) applications. While deep learning (DL) has produced state-of-the-art results in many domains, DL models are complex and over-parameterized, which leads to high uncertainty about what the model has learned, as well as its decision process. Further, DL models are not probabilistic, making reasoning about their output challenging. In contrast, the proposed model, referred to as Yet Another Discriminate Analysis(YADA), is less complex than other methods, is based on a mathematically rigorous foundation, and can be utilized for a wide variety of ML tasks including classification, explainability, and uncertainty quantification. YADA is thus competitive in most cases with many state-of-the-art DL models. Ideally, a probabilistic model would represent the full joint probability distribution of its features, but doing so is often computationally expensive and intractable. Hence, many probabilistic models assume that the features are either normally distributed, mutually independent, or both, which can severely limit their performance. YADA is an intermediate model that (1) captures the marginal distributions of each variable and the pairwise correlations between variables and (2) explicitly maps features to the space of multivariate Gaussian variables. Numerous mathematical properties of the YADA model can be derived, thereby improving the theoretic underpinnings of ML. Validation of the model can be statistically verified on new or held-out data using native properties of YADA. However, there are some engineering and practical challenges that we enumerate to make YADA more useful.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2004

Variability in Tropical Tropospheric Ozone as Observed by SHADOZ

The SHADOZ (Southern Hemisphere Additional Ozonesondes) ozone sounding network was initiated in 1998 to improve the coverage of tropical in-situ ozone measurements for satellite validation, algorithm development and related process studies. Over 2000 soundings have been archived at the central website, , for 12 stations: Ascension Island; Nairobi and Malindi, Kenya; Irene, South Africa; Reunion Island; Watukosek, Java; Fiji; Tahiti; American Samoa; San Cristobal, Galapagos; Natal, Brazil; Paramaribo, Surinam. Some results to date indicate reliability of the measurement and highly variable interactions between ozone and tropical meteorology. For example: 1. By using ECC sondes with similar procedures, 5-10% accuracy and precision (1-sigma) of the sonde total ozone measurement was achieved [Thompson et al., 2003al; 2. Week-to-week variability in tropospheric ozone is so great that statistics are frequently not Gaussian and most stations vary up to a factor of 3 in column amount over the course of a year [Thompson et al., 2002b]. 3. Longitudinal variability in tropospheric ozone profiles is a consistent feature, with a 10- 15 DU column-integrated difference between Atlantic and Pacific sites; this is the cause of the zonal wave-one feature in total ozone [Shiotani, 1992]. The ozone record from Paramaribo, Surinam (6N, 55W) is a marked contrast to southern tropical ozone because Surinam is often north of the Intertropical Convergence Zone. Interpretations of SHADOZ time-series and approaches to classification suggested by SHADOZ data over Africa and the Indian Ocean will be described.

Thompson, Anne M.↗
DOE OSTI2022

Pulsed Thermal Tomography Nondestructive Examination of Additively Manufactured Reactor Materials and Components (Final Technical Report)

Metal Additive Manufacturing (AM) is a promising method for cost-efficient fabrication of complex shape structures for applications in harsh environment, such as in a nuclear reactor. However, internal defects (pores) occur in high-strength AM alloys, which are manufactured with Laser Powder Bed Fusion (LPBF) AM method. Pulsed Infrared Thermography (PIT) is an efficient nondestructive evaluation (NDE) method to examine actual structures, because this method offers one-sided non-contact measurements, and fast processing of large sample areas. However, imaging of material defects, particularly defects with sizes at microscopic level, is challenging. In this report, we benchmark the performance of several Unsupervised Learning (UL) algorithms designed to enhance imaging of microscopic defects in metals with PIT. UL aims to learn the latent principal patterns (dictionaries) in PIT data to detect defects with minimal human supervision. Performance of Independent Component Analysis (ICA), Sparse Coding (SC), Principal Component Analysis (PCA) and Exploratory Factor Analysis (EFA) was compared using F-score, UL model training time and defects reconstruction time. We obtained the average F-score of 0.75, and a highest F-score of 0.89 for the EFA algorithm. Overall, EFA outperforms other UL algorithms considered in this study. In another approach, we investigate Thermal Tomography (TT), which is a computational method for reconstruction of depth profile of internal material defects from PIT nondestructive evaluation (NDE). TT algorithm obtains depth reconstructions of thermal effusivity, which has been shown to provide visualization of subsurface internals defects in metals. In many applications, one needs to determine the defect shape and orientation from reconstructed effusivity images. Interpretation of TT images is non-trivial because of blurring, which increases with depth due to heat diffusion-based nature of image formation. We have developed a deep learning convolutional neural network (CNN) to classify size and orientation of subsurface material defects in TT images. CNN was trained with TT images produced with computer simulations of 2D metallic structures (thin plates) containing elliptical subsurface voids. Performance of CNN was investigated using test TT images developed with computer simulations of plates containing elliptical defects, and defects with shape imported from scanning electron microscopy (SEM) images. CNN demonstrated the ability to classify radii and angular orientation of elliptical defects in previously unseen test TT images. We have also demonstrated that CNN trained on TT images of elliptical defects is capable of classifying shape and orientation of irregular defects. Training the CNN on irregular defect shapes instead of on elliptical shapes would make the resulting classifications more descriptive of actual defect shapes. However, this requires a much higher volume of SEM images of material defects, which are difficult to obtain because of random occurrence of defects in LPBF. To address this challenge, we developed a generative adversarial network (GAN) to augment the existing dataset of SEM defect images. The GAN model is demonstrated to create novel yet realistic defect shapes that can be used as input for simulated PTT images to train CNN. We also investigate several approaches based on Gaussian Random Circle and Bezier Curves for constructing parametric models of irregular-shape defects.

36 MATERIALS SCIENCE↗