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DOE OSTI2021

Defect detection in atomic-resolution images via unsupervised learning with translational invariance

Abstract Crystallographic defects can now be routinely imaged at atomic resolution with aberration-corrected scanning transmission electron microscopy (STEM) at high speed, with the potential for vast volumes of data to be acquired in relatively short times or through autonomous experiments that can continue over very long periods. Automatic detection and classification of defects in the STEM images are needed in order to handle the data in an efficient way. However, like many other tasks related to object detection and identification in artificial intelligence, it is challenging to detect and identify defects from STEM images. Furthermore, it is difficult to deal with crystal structures that have many atoms and low symmetries. Previous methods used for defect detection and classification were based on supervised learning, which requires human-labeled data. In this work, we develop an approach for defect detection with unsupervised machine learning based on a one-class support vector machine (OCSVM). We introduce two schemes of image segmentation and data preprocessing, both of which involve taking the Patterson function of each segment as inputs. We demonstrate that this method can be applied to various defects, such as point and line defects in 2D materials and twin boundaries in 3D nanocrystals.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Explainable tokamak-agnostic forecasting of fusion plasma instability via megahertz turbulent fluctuations

Scientific applications of artificial intelligence (AI) often remain limited by device-specific training and unexplained “black-box” approaches, creating fundamental barriers to cross-system generalization. This challenge is critical for nuclear fusion, where future reactors will have limited operational data for AI training. Here, we demonstrate that our neural network, trained solely on megahertz-scale turbulence measurements from one machine (DIII-D), forecasts Type-I edge localized mode (ELM) onsets in a different tokamak (KSTAR) through zero-shot weight transfer following physics-consistent preprocessing without device-specific retraining. Through an explainable AI framework combining gradient-weighted class activation mapping with physics validation, we reveal that our network can internalize physics relationships governing the ELM instabilities rather than memorizing device-specific patterns. The network perceives spatiotemporal features that correlate consistently with independently calculated instability growth rates, magnetohydrodynamic stability limits, and pedestal structure dynamics. Statistical analyses of dimensionally-reduced saliency features reveal the identical triangular features between the saliency representations, instability growth rates, and prediction probability across tokamaks, providing evidence that our forecasting system can show tokamak-agnostic generalization. This work contributes to a foundation for explainable scientific AI systems, where cross-system developments are essential for transcending traditional domain-specific constraints.

AI↗

DOE OSTI2025

Modeling the impact of structure and coverage on the reactivity of realistic heterogeneous catalysts

Adsorbates often cover the surfaces of catalysts densely as they carry out reactions, dynamically altering their structure and reactivity. Understanding adsorbate-induced phenomena and harnessing them in our broader quest for improved catalysts is a substantial challenge that is only beginning to be addressed. Here, in this work, we chart a path toward a deeper understanding of such phenomena by focusing on emerging in silico modeling methodologies, which will increasingly incorporate machine learning techniques. We first examine how adsorption on catalyst surfaces can lead to local and even global structural changes spanning entire nanoparticles, and how this affects their reactivity. We then evaluate current efforts and the remaining challenges in developing robust and predictive simulations for modeling such behavior. Last, we provide our perspectives in four critical areas—integration of artificial intelligence, building robust catalysis informatics infrastructure, synergism with experimental characterization, and adaptive modeling frameworks—that we believe can help surmount the remaining challenges in rationally designing catalysts in light of these complex phenomena.

catalytic mechanisms↗

DOE OSTI2021

Hierarchical Tactile Sensation Integration from Prosthetic Fingertips Enables Multi-Texture Surface Recognition

Multifunctional flexible tactile sensors could be useful to improve the control of prosthetic hands. To that end, highly stretchable liquid metal tactile sensors (LMS) were designed, manufactured via photolithography, and incorporated into the fingertips of a prosthetic hand. Three novel contributions were made with the LMS. First, individual fingertips were used to distinguish between different speeds of sliding contact with different surfaces. Second, differences in surface textures were reliably detected during sliding contact. Third, the capacity for hierarchical tactile sensor integration was demonstrated by using four LMS signals simultaneously to distinguish between ten complex multi-textured surfaces. Four different machine learning algorithms were compared for their successful classification capabilities: K-nearest neighbor (KNN), support vector machine (SVM), random forest (RF), and neural network (NN). The time-frequency features of the LMSs were extracted to train and test the machine learning algorithms. The NN generally performed the best at the speed and texture detection with a single finger and had a 99.2 ± 0.8% accuracy to distinguish between ten different multi-textured surfaces using four LMSs from four fingers simultaneously. The capability for hierarchical multi-finger tactile sensation integration could be useful to provide a higher level of intelligence for artificial hands.

Abd, Moaed A. (ORCID:0000000284954244)↗

DOE OSTI2026

Explainable machine learning for incipient anomaly detection in compact molten salt heat exchanger with overlapping feature distributions

High-temperature molten salt-cooled reactors (MSCRs) are a promising next-generation nuclear technology option, offering efficient power conversion and inherent safety features. However, the reliability of these systems depends on the robust operation of heat exchangers (HXs), which are susceptible to failure due to temperature gradients and channel plugging caused by fluid freezing. Conventional monitoring methods, relying on inlet and outlet measurements, lack the spatial resolution needed to detect early-stage faults. We propose a novel design of a compact salt-to-salt matrix-type HX design consisting of interleaved arrays of parallel tubes, with integrated synthetic fiber optic distributed temperature sensing (DTS) to enable localized detection of incipient faults. To evaluate performance of this design, we generate high-fidelity synthetic data using heat transfer computational modeling to simulate channel plugging, and introduce sensor noise for realistic modeling of measurements. The dataset comprises of 97% normal operation and 3% anomaly cases, with each anomaly class representing 1% of the data. These early anomalies result in overlapping temperature profiles between normal and faulty channels, producing a non-separable dataset that challenges traditional classification techniques. We benchmark eight supervised machine learning (ML) models and demonstrate that XGBoost achieves the highest performance. To improve transparency, we develop an explainability framework combining Shapley values and partially ordered sets (POSETs) to quantify and structurally analyze feature importance. This approach identifies both dominant predictors and ambiguous feature relationships, enhancing trust and interpretability. Our results highlight the potential of combining DTS and explainable ML with intelligent feature selection to improve predictive maintenance and ensure operational resilience in advanced nuclear systems.

Prantikos, Konstantinos [Argonne National Laborato↗

DOE OSTI2020

Assessing Current and Future Infrastructure Hazards

Project Objective Execute intelligent analytics via an advanced analytical framework, to assess the current state of offshore infrastructure, evaluate infrastructure life, and identify technologies to reduce infrastructure hazards, costs, and extend infrastructure life. Approach & Results thus Far• Build comprehensive dataset• Perform data-driven analytics to evaluate infrastructure integrity 1. Remaining lifespan 2. Likelihood of future risk• Apply data-driven advanced spatial, statistical, and Machine Learning (ML) models to quantify existing infrastructure integrity• Release data and models through a smart, online platform hosted by Energy Data eXchange (EDX)

Romeo, Lucy F.↗

DOE OSTI2022

ATHENA: Analytical Tool for Heterogeneous Neuromorphic Architectures

The ASC program seeks to use machine learning to improve efficiencies in its stockpile stewardship mission. Moreover, there is a growing market for technologies dedicated to accelerating AI workloads. Many of these emerging architectures promise to provide savings in energy efficiency, area, and latency when compared to traditional CPUs for these types of applications — neuromorphic analog and digital technologies provide both low-power and configurable acceleration of challenging artificial intelligence (AI) algorithms. If designed into a heterogeneous system with other accelerators and conventional compute nodes, these technologies have the potential to augment the capabilities of traditional High Performance Computing (HPC) platforms [5]. This expanded computation space requires not only a new approach to physics simulation, but the ability to evaluate and analyze next-generation architectures specialized for AI/ML workloads in both traditional HPC and embedded ND applications. Developing this capability will enable ASC to understand how this hardware performs in both HPC and ND environments, improve our ability to port our applications, guide the development of computing hardware, and inform vendor interactions, leading them toward solutions that address ASC’s unique requirements.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

AI-powered topic modeling: comparing LDA and BERTopic in analyzing opioid-related cardiovascular risks in women

Topic modeling is a crucial technique in natural language processing (NLP), enabling the extraction of latent themes from large text corpora. Traditional topic modeling, such as Latent Dirichlet Allocation (LDA), faces limitations in capturing the semantic relationships in the text document although it has been widely applied in text mining. BERTopic, created in 2022, leveraged advances in deep learning and can capture the contextual relationships between words. In this work, we integrated Artificial Intelligence (AI) modules to LDA and BERTopic and provided a comprehensive comparison on the analysis of prescription opioid-related cardiovascular risks in women. Opioid use can increase the risk of cardiovascular problems in women such as arrhythmia, hypotension etc. 1,837 abstracts were retrieved and downloaded from PubMed as of April 2024 using three Medical Subject Headings (MeSH) words: “opioid,” “cardiovascular,” and “women.” Machine Learning of Language Toolkit (MALLET) was employed for the implementation of LDA. BioBERT was used for document embedding in BERTopic. Eighteen was selected as the optimal topic number for MALLET and 23 for BERTopic. ChatGPT-4-Turbo was integrated to interpret and compare the results. The short descriptions created by ChatGPT for each topic from LDA and BERTopic were highly correlated, and the performance accuracies of LDA and BERTopic were similar as determined by expert manual reviews of the abstracts grouped by their predominant topics. The results of the t-SNE (t-distributed Stochastic Neighbor Embedding) plots showed that the clusters created from BERTopic were more compact and well-separated, representing improved coherence and distinctiveness between the topics. Our findings indicated that AI algorithms could augment both traditional and contemporary topic modeling techniques. In addition, BERTopic has the connection port for ChatGPT-4-Turbo or other large language models in its algorithm for automatic interpretation, while with LDA interpretation must be manually, and needs special procedures for data pre-processing and stop words exclusion. Therefore, while LDA remains valuable for large-scale text analysis with resource constraints, AI-assisted BERTopic offers significant advantages in providing the enhanced interpretability and the improved semantic coherence for extracting valuable insights from textual data.

Research & Experimental Medicine↗

DOE OSTI2026

Advancing Artificial Intelligence with Liquid Argon Neutrino Experiments (Technical Report)

The grant allowed two main contributions: 1) The development of a first successful demonstration of the employment of Optimal Transport in liquid argon time projection chamber neutrino detectors. Optimal Transport, used in other contexts and specifically with LHC calorimetric data, was adapted to address a key particle identification challenge in LArTPCs: the separation of pi0 backgrounds from single-electrons produced in charged-current electron neutrino interactions. The work, leveraging ML methods such as k-nearest-neighbor (kNN) and support-vector-machine (SVM), showed an increase in background rejection of a factor of two or more. Work is now ongoing to incorporate this development in physics analyses for LArTPC experiments and more broadly expand the use of OT in LArTPC detectors including DUNE. This work was done in collaboration with the phenomenology group led by Nathaniel Craig at UCSB. 2) The deployment of NuGraph2, a graph neural network developed for LArTPC reconstruction, in the MicroBooNE experiment. NuGraph2 uses novel graph-neural-network methods on the rather simple LArTPC inputs of reconstructed hits, greatly simplifying the workflow compared to the use of waveform or signal-deconvolved wire ROIs. The network performed particle classification and was shown to address many challenging problems in LArTPC imaging including track-shower separation and the identification of protons and charged pions from primary muons. Our group collaborated with Giuseppe Cerati (FNAL scientist) who is one of the core developers of NuGraph2 to integrate this tool in MicroBooNE’s analysis framework. This consisted in tow key contributions: a) Studying performance on real data, which came with several months of iterations because the MC-trained version of the network was found to show significant bias that our group investigated and addressed. b) Integrating the output hit labeling of NuGraph2 into the existing particle tracking and shower reconstruction code. As a result of this work led by our team NuGraph2 is now enabling a suite of new analyses which benefit from enhanced capabilities and thus broader physics reach. The grant supported primarily the salary of UCSB graduate student Chuyue “Michaelia” Fang as well as partial summer salary support for PI Caratelli. Some funds were used for travel by Michaelia to ML related schools and conferences.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Anomaly Detection in Power System State Estimation: Review and New Directions

Foundational and state-of-the-art anomaly-detection methods through power system state estimation are reviewed. Traditional components for bad data detection, such as chi-square testing, residual-based methods, and hypothesis testing, are discussed to explain the motivations for recent anomaly-detection methods given the increasing complexity of power grids, energy management systems, and cyber-threats. In particular, state estimation anomaly detection based on data-driven quickest-change detection and artificial intelligence are discussed, and directions for research are suggested with particular emphasis on considerations of the future smart grid.

42 ENGINEERING↗

DOE OSTI2021

AI-Enabled Robotic NDE for Structural Damage Assessment and Repair

The aim of this paper is to develop the concept and a prototype of an intelligent mobile robotic platform that is integrated with nondestructive evaluation (NDE) capabilities for autonomous live inspection and repair. In many industrial environments, such as the application of power plant boiler inspection, human inspectors often have to perform hazardous and challenging tasks. There is a significant chance of injury, considering the confined spaces and limited visibility of the inspection environment and hazards such as pressurization and improper water levels. In order to provide a solution to eliminate these dangers, the concept of a new robotic system was developed and prototyped that is capable of autonomously sweeping the region to be inspected. The robot design contains systematic integration of components from robotics, NDE, and artificial intelligence (AI). A magnetic track system is used to navigate over the vertical steel structures required for examination. While moving across the inspection area, the robot uses an NDE sensor to acquire data for inspection and repair. This paper presents a design of a portable NDE scanning system based on eddy current array probes, which can be customized and installed on various mobile robot platforms. Machine learning methods are applied for semantic segmentation that will simultaneously localize and recognize defects without the need of human intervention. Experiments were conducted that show the NDE and repair capabilities of the system. Improvements in human safety and structural damage prevention, as well as lowering the overall costs of maintenance, are possible through the implementation of this robotic NDE system.

Materials Science↗

DOE OSTI2022

Machine-learning identification of the variability of mean velocity and turbulence intensity for wakes generated by onshore wind turbines: Cluster analysis of wind LiDAR measurements

Light detection and ranging (LiDAR) measurements of isolated wakes generated by wind turbines installed at an onshore wind farm are leveraged to characterize the variability of the wake mean velocity and turbulence intensity during typical operations, which encompass a breadth of atmospheric stability regimes and rotor thrust coefficients. The LiDAR measurements are clustered through the k-means algorithm, which enables identifying the most representative realizations of wind turbine wakes while avoiding the imposition of thresholds for the various wind and turbine parameters. Considering the large number of LiDAR samples collected to probe the wake velocity field, the dimensionality of the experimental dataset is reduced by projecting the LiDAR data on an intelligently truncated basis obtained with the proper orthogonal decomposition (POD). The coefficients of only five physics-informed POD modes are then injected in the k-means algorithm for clustering the LiDAR dataset. The analysis of the clustered LiDAR data and the associated supervisory control and data acquisition and meteorological data enables the study of the variability of the wake velocity deficit, wake extent, and wake-added turbulence intensity for different thrust coefficients of the turbine rotor and regimes of atmospheric stability. Furthermore, the cluster analysis of the LiDAR data allows for the identification of systematic off-design operations with a certain yaw misalignment of the turbine rotor with the mean wind direction.

17 WIND ENERGY↗

DOE OSTI2021

Desert Peak Geodatabase for Geothermal Exploration Artificial Intelligence

These files contain the geodatabases related to the Desert Peak Geothermal Field. It includes all input and output files used in the project. The files include data categories of raw data, pre-processed data, and analysis (post-processed data). In each of these categories there are six additional types of raster catalogs including Radar, SWIR, Thermal, Geophysics, Geology, and Wells. The files for the Desert Peak Geothermal Site are used with the Geothermal Exploration Artificial Intelligence to identify indicators of blind geothermal systems. The included zip file is a geodatabase to be used with ArcGIS and the tar file is an inclusive database that encompasses the inputs and outputs for the Desert Peak Geothermal Field.

15 GEOTHERMAL ENERGY↗

DOE OSTI2021

A data-driven operational model for traffic at the Dallas Fort Worth International Airport

Airports are on the front line of significant innovations, allowing the movement of more people and goods faster, cheaper, and with greater convenience. As air travel continues to grow, airports will face challenges in responding to increasing passenger vehicle traffic, which leads to lower operational efficiency, poor air quality, and security concerns. This paper evaluates methods for traffic demand forecasting combined with traffic microsimulation, which will allow airport operations staff to accurately predict traffic and congestion. Using two years of detailed data describing individual vehicle arrivals and departures, aircraft movements, and weather at Dallas-Fort Worth (DFW) International Airport, we evaluate multiple prediction methods including the Auto Regressive Integrated Moving Average (ARIMA) family of models, traditional machine learning models, and DeepAR, a modern recurrent neural network (RNN). We find that these algorithms are able to capture the diurnal trends in the surface traffic, and all do very well when predicting the next 30 minutes of demand. Longer forecast horizons are moderately effective, demonstrating the challenge of this problem and highlighting promising techniques as well as potential areas for improvement. Traffic demand is not the only factor that contributes to terminal congestion, because temporary changes to the road network, such as a lane closure, can make benign traffic demand highly congested. Combining a demand forecast with a traffic microsimulation framework provides a complete picture of traffic and its consequences. The result is an operational intelligence platform for exploring policy changes, as well as infrastructure expansion and disruption scenarios. To demonstrate the value of this approach, we present results from a case study at DFW Airport assessing the impact of a policy change for vehicle routing in high demand scenarios. This framework can assist airports like DFW as they tackle daily operational challenges, as well as explore the integration of emerging technology and expansion of their services into long term plans.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Molecular simulation and artificial intelligence for the circular economy of bioenergy and bioproducts

The concept of the circular bioeconomy is a carbon neutral, sustainable system with zero waste. One vision for such an economy is based upon lignocellulosic biomass. This lignocellulosic circular bioeconomy requires CO 2 absorption from biomass growth and the efficient deconstruction of recalcitrant biomass into solubilized and fractionated biopolymers, which are then used as precursors for the sustainable production of high-quality liquid fuels, chemical bioproducts, and bio-based materials. Here, in this study, we summarize the roles that molecular dynamics (MD) simulations and machine learning (ML) are playing in overcoming several fundamental challenges hindering the adoption of a circular bioeconomy. Specifically, we discuss the role of MD and ML/AI in overcoming lignocellulose recalcitrance by designing biomass pretreatment methods to efficiently produce solubilized cellulose/lignin/hemicellulose and of that in improving energy-intensive manufacturing of biomass-based materials and their structural and mechanical properties. Quantum mechanical methods and MD simulations, in addition to offering a mechanistic understanding of biomass deconstruction and biomaterials design, can provide meaningful structural, energetics, and physiochemical properties as inputs to train AI/ML models. The ML models can guide the experimental prioritization of materials/solvents and process parameters that significantly accelerate the development of biofuel and biomaterial components of the circular bioeconomy.

Smith, Jeremy C. [Oak Ridge National Laboratory (O↗

DOE OSTI2025

Spectral kernel machines with electrically tunable photodetectors

Spectral machine vision collects spectral and spatial information as three-dimensional hypercubes and digitally processes them, which causes a data bottleneck, limiting power efficiency, frame rate, and spectral-spatial resolution. This work introduces spectral kernel machines (SKMs) to overcome these bottlenecks. SKM directly compresses spectral analysis through the output photocurrent and learns from example objects to identify and classify new samples in a "sniff-and-seek" mode. We experimentally demonstrated SKMs with electrically tunable bipolar black phosphorus-molybdenum disulfide (bP-MoS2) photodiodes in the near- and mid-infrared band and silicon photoconductors in the visible band, performing versatile intelligent tasks from chemometrics to semiconductor metrology. This architecture consumed substantially less power and was more than an order of magnitude faster than existing solutions for hyperspectral image analysis, defining an intelligent imaging and sensing paradigm with intriguing possibilities.

Zhang, Dehui↗

DOE OSTI2025

Optimizing Deep Learning Models for Climate-Related Natural Disaster Detection from UAV Images and Remote Sensing Data

This research study utilized artificial intelligence (AI) to detect natural disasters from aerial images. Flooding and desertification were two natural disasters taken into consideration. The Climate Change Dataset was created by compiling various open-access data sources. This dataset contains 6334 aerial images from UAV (unmanned aerial vehicles) images and satellite images. The Climate Change Dataset was then used to train Deep Learning (DL) models to identify natural disasters. Four different Machine Learning (ML) models were used: convolutional neural network (CNN), DenseNet201, VGG16, and ResNet50. These ML models were trained on our Climate Change Dataset so that their performance could be compared. DenseNet201 was chosen for optimization. All four ML models performed well. DenseNet201 and ResNet50 achieved the highest testing accuracies of 99.37% and 99.21%, respectively. This research project demonstrates the potential of AI to address environmental challenges, such as climate change-related natural disasters. This study’s approach is novel by creating a new dataset, optimizing an ML model, cross-validating, and presenting desertification as one of our natural disasters for DL detection. Three categories were used (Flooded, Desert, Neither). Our study relates to AI for Climate Change and Environmental Sustainability. Drone emergency response would be a practical application for our research project.

AI↗

DOE OSTI2026

Artificial Intelligence for Event Reconstruction and Higgs Physics at CMS and Future Colliders

This dissertation charts a trajectory in which advances in artificial intelligence (AI) play a central role in pushing the high-energy physics frontier, complementing progress driven by higher collision energies and larger colliders. The discovery potential of the LHC and future colliders relies on accurate reconstruction of increasingly complex particle collision events. In the CMS experiment, this task is performed by the particle-flow (PF) algorithm. This dissertation presents the first implementation of a machine-learning-based particle-flow (MLPF) reconstruction in the CMS detector based on transformer architectures. In simulated top quark--antiquark pair (ttbar) events under LHC Run~3 (2023--2024) conditions, MLPF improves jet energy resolution by 10--20\% compared to standard PF for jets with transverse momentum between 30--100\GeV. Runtime performance is evaluated using simulated multijet events, with a median inference time of 20\unit{ms} per event on an NVIDIA L4 GPU, compa red to approximately 110\unit{ms} for standard PF. The MLPF algorithm is also validated on Run~3 collision data, representing the first data-validated ML-based reconstruction pipeline at any LHC experiment. We then extend MLPF toward future electron--positron colliders and introduce the first full-simulation cross-detector transfer learning workflow for PF reconstruction. The model is pre-trained on simulated events from the Compact Linear Collider detector (CLICdet) and fine-tuned on the CLIC-like detector (CLD) proposed for the Future Circular Collider (FCC). This approach achieves up to a 40\% improvement in jet energy resolution over rule-based reconstruction while reducing the required training dataset size by an order of magnitude, demonstrating the potential of AI to accelerate detector development and optimization. This dissertation also demonstrates how modern AI techniques enhance the sensitivity of LHC physics analyses. A CMS search for highly Lorentz-boosted Higgs bosons decaying to \textrm{W} boson pairs is presented, focusing on the single-lepton final state. A dedicated fine-tuning strategy for \ParT yields an approximately 70\% increase in expected sensitivity relative to the baseline model. The analysis uses proton--proton collision data at a center-of-mass energy of \ensuremath{\sqrt{s}=13\TeV} collected by CMS between 2016 and 2018, corresponding to an integrated luminosity of 138\ensuremath{\ \mathrm{fb}^{-1}}. The expected significance of the search is $1.86\sigma$, with an observed signal strength of $-0.19^{+0.48}_{-0.46}$. Finally, explainable AI techniques are applied to the MLPF and \ParticleNet algorithms using layerwise relevance propagation, showing that both models base their predictions on physically meaningful features consistent with our physics intuition. Together, these results demonstrate how advanced AI methods can enhance reconstruction, analysis sensitivity, and interpretability, shaping the next era of experimental parti cle physics.

Mokhtar, Farouk [UC, San Diego]↗