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Results for “semi-supervised machine learning”

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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Prediction of Specificity of α-Conotoxins to Subtypes of Human Nicotinic Acetylcholine Receptors with Semi-supervised Machine Learning

Conotoxins are a family of highly toxic neurotoxins composed of cysteine-rich peptides produced by marine cone snails. The most lethal cone snail species to humans is Conus geographus, with fatality rates of up to ∼65% from a single sting, which is caused mostly by the activity of α-conotoxins against human nicotinic acetylcholine receptors (nAChRs). While sequence-based machine learning (ML) classifiers have been trained to identify targets of conotoxins binding voltage-gated ion channels, no ML model has been built to predict the subtype-specific nAChR targets of α-conotoxins. Here, we trained an ML model in a semi-supervised manner to predict the specificity of α-conotoxin binding toward different human nAChR subtypes to overcome the challenge of limited data in subtype-specific nAChR targets of α-conotoxins and the issue that one α-conotoxin can bind multiple nAChR subtypes with high selectivity. We considered additional features of sequences of α-conotoxins in training our ML model, including the secondary structure propensities and electrostatic properties, which resulted in better prediction capability for the ML model. Notably, we identify that most α-conotoxins bind to α3β2, α1γδ, and α7 subtypes of human nAChRs. Our findings from this study provide a framework for predicting targets of various kinds of toxins.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

A Semi-supervised Hybrid Machine Learning Framework for the Qualification of Resistance Spot Welds

• Industries requiring high structural integrity, including automotive, aerospace, and construction, place considerable significance on weld quality classification. • The inspection normally involves human expertise through predefined quality metrics that are subjective, error-prone, and time-intensive • The challenge to classification model development is the scarcity of labeled data and imbalanced distributions in the data that are labeled. • This work develops a new hybrid methodology that achieves clustering using KMeans++ together with supervised classification to overcome these challenges. • The ensemble-based classifiers were identified as optimal, with accuracy enhancements of up to 8% using the pseudo-labeled dataset. • The work provides practical insight into feature engineering and machine learning integration in industrial quality assurance applications.

Rogers, Jeremy K. [Savannah River National Laborat↗
DOE OSTI2025

Anomaly Detection Based on Machine Learning for the CMS Electromagnetic Calorimeter Online Data Quality Monitoring

Using a semi-supervised machine learning approach we present a real-time anomaly detection system based on an autoencoder used for online data quality monitoring of the CMS electromagnetic calorimeter operating at the CERN LHC. We introduce a novel method that maximizes the anomaly detection performance making use of the time-dependence of anomalies and the spatial variations in the detector response. The autoencoder-based system efficiently detects anomalies in real time and maintains a very low false discovery rate. We validate the performance of this novel system with anomalies from LHC collision data taken in 2018 and 2022. In addition, results are presented after deploying the autoencoder-based system in the CMS online Data Quality Monitoring workflow at the beginning of LHC Run 3 resulting in the system to detect issues that were missed by the existing system.

Harilal, Abhirami [Carnegie Mellon University, Pit↗
DOE OSTI2024

Contrastive Machine Learning with Gamma Spectroscopy Data Augmentations for Detecting Shielded Radiological Material Transfers

Data analysis techniques can be powerful tools for rapidly analyzing data and extracting information that can be used in a latent space for categorizing observations between classes of data. Machine learning models that exploit learned data relationships can address a variety of nuclear nonproliferation challenges like the detection and tracking of shielded radiological material transfers. The high resource cost of manually labeling radiation spectra is a hindrance to the rapid analysis of data collected from persistent monitoring and to the adoption of supervised machine learning methods that require large volumes of curated training data. Instead, contrastive self-supervised learning on unlabeled spectra can enhance models that are built on limited labeled radiation datasets. This work demonstrates that contrastive machine learning is an effective technique for leveraging unlabeled data in detecting and characterizing nuclear material transfers demonstrated on radiation measurements collected at an Oak Ridge National Laboratory testbed, where sodium iodide detectors measure gamma radiation emitted by material transfers between the High Flux Isotope Reactor and the Radiochemical Engineering Development Center. Label-invariant data augmentations tailored for gamma radiation detection physics are used on unlabeled spectra to contrastively train an encoder, learning a complex, embedded state space with self-supervision. A linear classifier is then trained on a limited set of labeled data to distinguish transfer spectra between byproducts and tracked nuclear material using representations from the contrastively trained encoder. The optimized hyperparameter model achieves a balanced accuracy score of 80.30%. Any given model—that is, a trained encoder and classifier—shows preferential treatment for specific subclasses of transfer types. Regardless of the classifier complexity, a supervised classifier using contrastively trained representations achieves higher accuracy than using spectra when trained and tested on limited labeled data.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Machine learning-powered data cleaning for LEGEND: a semi-supervised approach using affinity propagation and support vector machines

Neutrinoless double-beta decay ($0\nu\beta\beta$) is a rare nuclear process that, if observed, will provide insight into the nature of neutrinos and help explain the matter-antimatter asymmetry in the Universe. The large enriched germanium experiment for neutrinoless double-beta decay (LEGEND) will operate in two phases to search for $0\nu\beta\beta$. The first (second) stage will employ 200 (1000) kg of High-Purity Germanium (HPGe) enriched in 76 Ge to achieve a half-life sensitivity of 10 27 (10 28 ) years. In this study, we present a semi-supervised data-driven approach to remove non-physical events captured by HPGe detectors powered by a novel artificial intelligence model. We utilize affinity propagation to cluster waveform signals based on their shape and a support vector machine to classify them into different categories. We train, optimize, and test our model on data taken from a natural abundance HPGe detector installed in the Full Chain Test experimental stand at the University of North Carolina at Chapel Hill. We demonstrate that our model yields a maximum sacrifice of physics events of $0.024 ^{+0.004}_{-0.003} \%$ after data cleaning. Our model is being used to accelerate data cleaning development for LEGEND-200 and will serve to improve data cleaning procedures for LEGEND-1000.

artificial intelligence↗
DOE OSTI2024

Sentinel

Network intrusion detection systems (NIDS) are commonplace in network security but they frequently employ algorithms that are computational demanding requiring hardware and software with significant power requirements. Two examples of such resource-intensive algorithms used for network security are regular expression matching and broader signature pattern matching which are commonly used in deep packet inspection (DPI). Network security algorithms that have large power requirements may be a challenge for low-power internet-of-things (IoT) environments, which generally lack the power resources to implement complex security measures like computationally expensive DPI at the edge. Furthermore, IoT environments incorporating 5G standalone networks have network latency constraints beyond just power that make DPI at the edge even more difficult. Programmable logic is ideally suited for machine learning inference for DPI because of its deep instruction level parallelism and single-cycle memory access. Machine learning approaches for DPI have been explored before using the programmable logic of field programmable gate arrays (FPGA) as a potential solution for NIDS approaches that would be power-suitable for IoT. However, those previous programmable logic NIDS approaches utilize either a supervised or unsupervised learning model. Sentinel utilizes the ensemble of these two machine learning approaches known as a semi-supervised approach which has shown promise in NIDS implementations. Sentinel provides a programmable logic implementation of a semi-supervised approach for DPI which operates at much lower power and latency than a GPU implementation with negligible loss of accuracy due to quantization through a logistic regressor.

Anderson, MatthewW [Idaho National Laboratory (INL↗
DOE OSTI2025

Semi-supervised permutation invariant particle-level anomaly detection

The development of analysis methods to distinguish potential beyond the Standard Model phenomena in a model-agnostic way can significantly enhance the discovery reach in collider experiments. However, the typical machine learning (ML) algorithms employed for this task require fixed length and ordered inputs that break the natural permutation invariance in collision events. To address this, a semi-supervised anomaly detection tool is presented that takes a variable number of particle-level inputs and leverages a signal model to encode this information into a permutation invariant, event-level representation via supervised training with a Particle Flow Network (PFN). Data events are then encoded into this representation and given as input to an autoencoder for unsupervised ANomaly deTEction on particLe flOw latent sPacE (ANTELOPE), classifying anomalous events based on a low-level and permutation invariant input modeling. Performance of the ANTELOPE architecture is evaluated on simulated samples of hadronic processes in a high energy collider experiment, showing good capability to distinguish disparate models of new physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

A Semi-Supervised Learning Method for the Identification of Bad Exposures in Large Imaging Surveys

As the data volume of astronomical imaging surveys rapidly increases, traditional methods for image anomaly detection, such as visual inspection by human experts, are becoming impractical. We introduce a machine-learning-based approach to detect poor-quality exposures in large imaging surveys, with a focus on the DECam Legacy Survey (DECaLS) in regions of low extinction (i.e., E ( B − V ) < 0.04 ). Our semi-supervised pipeline integrates a vision transformer (ViT), trained via self-supervised learning (SSL), with a k-Nearest Neighbor (kNN) classifier. We train and validate our pipeline using a small set of labeled exposures observed by surveys with the Dark Energy Camera (DECam). A clustering-space analysis of where our pipeline places images labeled in good and bad categories suggests that our approach can efficiently and accurately determine the quality of exposures. Applied to new imaging being reduced for DECaLS Data Release 11, our pipeline identifies 780 problematic exposures, which we subsequently verify through visual inspection. Being highly efficient and adaptable, our method offers a scalable solution for quality control in other large imaging surveys.

Luo, Yufeng (ORCID:0000000246230683)↗
DOE OSTI2025

Weakly supervised anomaly detection with event-level variables

We introduce a new topology for weakly supervised anomaly detection searches, diobject plus X. In this topology, one looks for a resonance decaying to two standard model particles produced in association with other anomalous event activity (X). This additional activity is used for classification. We demonstrate how anomaly detection techniques which have been developed for dijet searches focusing on jet substructure anomalies can be applied to event-level anomaly detection in this topology. To robustly capture event-level features of multiparticle kinematics, we employ new physically motivated variables derived from the geometric structure of a collision’s phase space manifold. As a proof of concept, we explore the application of this approach to several benchmark signals in the di-𝜏 and di-𝜇 plus X final states. We demonstrate that our anomaly detection approach can reach discovery-level significances for signals that would be missed in a conventional bump-hunt approach.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Dense autoencoders, clustering techniques, and semi-supervised learning for HPGe $γ$-spectra

Classifying high-resolution gamma spectra by their isotopic content is an essential task in nuclear forensics and other applications. Traditional analysis methods are often time-intensive, but machine learning (ML) may help analysts quickly process many spectra. Such methods tend to rely on abundant, well-labeled data for training. Historical gamma data exists in various fields but is not uniformly useful for supervised ML due to inconsistent labeling. Here, to address some of these challenges, we present a method to classify and organize unlabeled data from high-purity germanium detectors using an autoencoding neural network (autoencoder). We trained dense autoencoders to compress gamma data into latent representations that enable efficient data characterization. By clustering the encoded spectra or lower-dimensional mappings of them, we identified and removed portions of over-abundant data categories, resulting in a more balanced dataset and improved autoencoder performance. This encoding and clustering pipeline also enabled the organization of spectra into self-consistent categories. Finally, we found that encoded representations showed potential as inputs for semi-supervised learning of nuclide identification (NID) labels, achieving an average F1 score of 0.85 ± 0.03 when mapping encodings to a set of 65 isotope labels.

Autoencoders↗
DOE OSTI2025

Revealing the evolution of order in materials microstructures using multi-modal computer vision

The development of high-performance materials for microelectronics, energy storage, and extreme environments depends on our ability to describe and direct property-defining microstructural order. Our present understanding is typically derived from laborious manual analysis of imaging and spectroscopy data, which is difficult to scale, challenging to reproduce, and lacks the ability to reveal latent associations needed for mechanistic models. Here, we demonstrate a multi-modal machine learning (ML) approach to describe order from electron microscopy analysis of the complex oxide La 1−x Sr x FeO 3 . We construct a hybrid pipeline based on fully and semi-supervised classification, allowing us to evaluate both the characteristics of each data modality and the value each modality adds to the ensemble. We observe distinct differences in the performance of uni- and multi-modal models, from which we draw general lessons in describing crystal order using computer vision.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Leveraging machine learning to enhance aerosol classification using Single-Particle Mass Spectrometry

Advancing automated classification of atmospheric aerosols from Single-Particle Mass Spectrometry (SPMS) data remains challenging due to overlapping ion signatures, compositional diversity, and limited labeled data. This study evaluates supervised and semi-supervised learning frameworks to enhance aerosol identification by jointly leveraging labeled and unlabeled spectra. Four models were compared: a supervised Support Vector Machine (SVM), a self-training SVM, a stacked autoencoder classifier, and a stacked autoencoder trained using a temporal-ensembling Mean Teacher approach. All models achieved high and stable accuracies (90.0 %–91.1 %), surpassing previous results on the same dataset (87 %) and matching the performance of state-of-the-art deep learning methods. Despite small global metric differences (≤ 1 %), semi-supervised variants yielded up to 5 %–10 % improvements for compositionally rare particle types – such as soot (0.77 % of spectra, F1-score: 0.93–0.97) and hazelnut pollen (0.98 % of spectra, F1-score: 0.97–1.00) – equating to roughly ∼ 187 additional correctly classified spectra. These gains are scientifically significant, as such rare particles exert disproportionate influence on radiative absorption and ice nucleation processes; their improved detection reduces modeled uncertainties in aerosol absorption optical depth and mixed-phase cloud ice nucleation rates. The models' residual misclassifications (≈ 9 %) largely arise from true spectral overlap among chemically adjacent species (e.g., Na- vs. K-feldspar, coated vs. uncoated feldspars), reflecting physical compositional continuity rather than algorithmic error. Collectively, these findings demonstrate that leveraging unlabeled data to learn robust spectral representations and refine classification enhances both fidelity and interpretability, bridging data-driven analysis with aerosol–climate process understanding.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Multilabel proportion prediction and out-of-distribution detection on gamma spectra of short-lived fission products

In the machine learning problem of multilabel classification, the objective is to determine for each test instance which classes the instance belongs to. In this work, we consider an extension of multilabel classification, called multilabel proportion prediction, in the context of radioisotope identification (RIID) using gamma spectra data. We aim to not only predict radioisotope proportions, but also identify out-of-distribution (OOD) spectra. We achieve this goal by viewing gamma spectra as discrete probability distributions, and based on this perspective, we develop a custom semi-supervised loss function that combines a traditional supervised loss with an unsupervised reconstruction error function. Our approach was motivated by its application to the analysis of short-lived fission products from spent nuclear fuel. In particular, we demonstrate that a neural network model trained with our loss function can successfully predict the relative proportions of 37 radioisotopes simultaneously. The model trained with synthetic data was then applied to measurements taken by Pacific Northwest National Laboratory (PNNL) to conduct analysis typically done by subject-matter experts. Here, we also extend our approach to successfully identify when measurements are OOD, and thus should not be trusted, whether due to the presence of a novel source or novel proportions.

Anomaly detection↗
DOE OSTI2024

Physics and chemistry from parsimonious representations: image analysis via invariant variational autoencoders

Electron, optical, and scanning probe microscopy methods are generating ever increasing volume of image data containing information on atomic and mesoscale structures and functionalities. This necessitates the development of the machine learning methods for discovery of physical and chemical phenomena from the data, such as manifestations of symmetry breaking phenomena in electron and scanning tunneling microscopy images, or variability of the nanoparticles. Variational autoencoders (VAEs) are emerging as a powerful paradigm for the unsupervised data analysis, allowing to disentangle the factors of variability and discover optimal parsimonious representation. Here, we summarize recent developments in VAEs, covering the basic principles and intuition behind the VAEs. The invariant VAEs are introduced as an approach to accommodate scale and translation invariances present in imaging data and separate known factors of variations from the ones to be discovered. We further describe the opportunities enabled by the control over VAE architecture, including conditional, semi-supervised, and joint VAEs. Several case studies of VAE applications for toy models and experimental datasets in Scanning Transmission Electron Microscopy are discussed, emphasizing the deep connection between VAE and basic physical principles. Python codes and datasets discussed in this article are available at https://github.com/saimani5/VAE-tutorials and can be used by researchers as an application guide when applying these to their own datasets.

36 MATERIALS SCIENCE↗
DOE OSTI2025

The Importance of Being Adaptable: An Exploration of the Power and Limitations of Domain Adaptation for Simulation-Based Inference with Galaxy Clusters

The application of deep machine learning methods in astronomy has exploded in the last decade, with new models showing remarkably improved performance on benchmark tasks. Not nearly enough attention is given to understanding the models' robustness, especially when the test data are systematically different from the training data, or "out of domain." Domain shift poses a significant challenge for simulation-based inference, where models are trained on simulated data but applied to real observational data. In this paper, we explore domain shift and test domain adaptation methods for a specific scientific case: simulation-based inference for estimating galaxy cluster masses from X-ray profiles. We build datasets to mimic simulation-based inference: a training set from the Magneticum simulation, a scatter-augmented training set to capture uncertainties in scaling relations, and a test set derived from the IllustrisTNG simulation. We demonstrate that the Test Set is out of domain in subtle ways that would be difficult to detect without careful analysis. We apply three deep learning methods: a standard neural network (NN), a neural network trained on the scatter-augmented input catalogs, and a Deep Reconstruction-Regression Network (DRRN), a semi-supervised deep model engineered to address domain shift. Although the NN improves results by 17% in the Training Data, it performs 40% worse on the out-of-domain Test Set. Surprisingly, the Scatter-Augmented Neural Network (SANN) performs similarly. While the DRRN is successful in mapping the training and Test Data onto the same latent space, it consistently underperforms compared to a straightforward Yx scaling relation. These results serve as a warning that simulation-based inference must be handled with extreme care, as subtle differences between training simulations and observational data can lead to unforeseen biases creeping into the results.

Ntampaka, Michelle [Baltimore, Space Telescope Sci↗
DOE OSTI2026

AGFormer: Adaptive Spatiotemporal graph informed transformer for multi-reservoir inflow forecasting

Accurate reservoir inflow forecasting is crucial for effective water resource management, yet most machine learning models focus on single-reservoir prediction and overlook spatial dependencies among hydrologically connected reservoirs. Here, we propose AGFormer (Adaptive Graph-Informed Transformer), an end-to-end framework that integrates adaptive graph learning with temporal sequence modeling for multi-reservoir inflow forecasting. A shared encoder and graph attention mechanism generate reservoir-specific embeddings, which are then processed by the Transformer-based encoder–decoder for multi-step inflow forecasting. We also introduce a pretraining paradigm to learn robust temporal embeddings from misaligned historical records. Evaluated on 30 reservoirs in the Upper Colorado River Basin, AGFormer achieves superior seven-day-ahead forecasts, with NSE > 0.75 for 20 reservoirs—outperforming Encoder–Decoder LSTM, GCN+LSTM, and Transformer baselines. Adaptive graph learning captures dynamic inter-reservoir dependencies, and feature attribution aligns with snowmelt-driven hydrology. Incorporating forecasted meteorological inputs further enhances accuracy, demonstrating AGFormer’s potential to support reservoir management under dynamic hydrological conditions.

Adaptive graph learning↗
DOE OSTI2025

Search for new physics in final states with semivisible jets or anomalous signatures using the ATLAS detector

A search is presented for hadronic signatures of beyond the Standard Model (BSM) physics, with an emphasis on signatures of a strongly coupled hidden dark sector accessed via resonant production of a 𝑍′ mediator. The ATLAS experiment dataset collected at the Large Hadron Collider from 2015 to 2018 is used, consisting of proton-proton collisions at $\sqrt{𝑠}$ = 13 TeV and corresponding to an integrated luminosity of 140 fb −1 . The 𝑍′ mediator is considered to decay to two dark quarks, which each hadronize and decay to showers containing both dark and Standard Model particles, producing a topology of interacting and noninteracting particles within a jet known as “semivisible.” Machine learning methods are used to select these dark showers and reject the dominant background of mismeasured multijet events, including an anomaly detection approach to preserve broad sensitivity to a variety of BSM topologies. A resonance search is performed by fitting the transverse mass spectrum based on a functional form background estimation. No significant excess over the expected background is observed. Results are presented as limits on the production cross section of semivisible jet signals, parametrized by the fraction of invisible particles in the decay and the 𝑍′ mass, and by quantifying the significance of any generic Gaussian-shaped mass peak in the anomaly region.

particle dark matter↗