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DOE OSTI2025

Chemical classification program synthesis using generative artificial intelligence

Accurately classifying chemical structures is essential for cheminformatics and bioinformatics, including tasks such as identifying bioactive compounds of interest, screening molecules for toxicity to humans, finding non-organic compounds with desirable material properties, or organizing large chemical libraries for drug discovery or environmental monitoring. However, manual classification is labor-intensive and difficult to scale to large chemical databases. Existing automated approaches either rely on manually constructed classification rules, or are deep learning methods that lack explainability. This work presents an approach that uses generative artificial intelligence to automatically write chemical classifier programs for classes in the Chemical Entities of Biological Interest (ChEBI) database. These programs can be used for efficient deterministic run-time classification of SMILES structures, with natural language explanations. The programs themselves constitute an explainable computable ontological model of chemical class nomenclature, which we call the ChEBI Chemical Class Program Ontology (C3PO). We validated our approach against the ChEBI database, and compared our results against deep learning models and a naive SMARTS pattern based classifier. C3PO outperforms the naive classifier, but does not reach the performance of state of the art deep learning methods. However, C3PO has a number of strengths that complement deep learning methods, including explainability and reduced data dependence. C3PO can be used alongside deep learning classifiers to provide an explanation of the classification, where both methods agree. The programs can be used as part of the ontology development process, and iteratively refined by expert human curators.

Artificial Intelligence↗

NASA NTRS2018

Using Machine-Learning Methods and Expert Prediction Probabilities to Forecast Solar Flares

It has long been known that studying connection between solar flares and properties of magnetic field in active regions is very important for understanding the flare physics and developing space weather forecasts. The Helioseismic and Magnetic Imager onboard the Solar Dynamics Observatory (SDO/HMI) obtains tremendous amounts of magnetic field data products. However the operational NOAA Space Weather Prediction Center (SWPC) forecasts of solar flares still represent prediction probabilities issued by the experts. In this research we investigate the possibilities to enhance the daily operational flare forecasts performed at the SWPC by developing a synergy of the expert predictions and physics-based criteria, and by employing machine-learning methods. Among the physics-based criteria we consider the descriptors of the Polarity Inversion Line (PIL) and Space weather HMI Active Region Patches (SHARP), and derive from them daily characteristics of the entire Sun. We also consider the daily descriptors of the GOES Soft X-Ray (SXR) 1-8 Angstroms flux such as the flare history of the previous days and averaged X-Ray flux. We estimate the effectiveness in separation of flaring and non-flaring cases for each characteristic, as well as for the expert prediction probabilities, and find that some PIL, SHARP and SXR descriptors are as effective as the expert prediction probabilities and should be considered to issue the flare forecast. Finally, we train and test several Machine-Learning classification algorithms (Support Vector Classifiers with various kernel functions, k-Nearest Neighbor Classifier, Random Forest Classifier, and Neural Networks) using the most effective descriptors and expert prediction probabilities, and compare the obtained predictions with the current SWPC forecasts.

Machine-Learning↗

NASA NTRS1991

Paradigms for machine learning

Five paradigms are described for machine learning: connectionist (neural network) methods, genetic algorithms and classifier systems, empirical methods for inducing rules and decision trees, analytic learning methods, and case-based approaches. Some dimensions are considered along with these paradigms vary in their approach to learning, and the basic methods are reviewed that are used within each framework, together with open research issues. It is argued that the similarities among the paradigms are more important than their differences, and that future work should attempt to bridge the existing boundaries. Finally, some recent developments in the field of machine learning are discussed, and their impact on both research and applications is examined.

Schlimmer, Jeffrey C.↗

DOE OSTI2025

A Multi-Sensor Approach for Measuring Bird and Bat Collisions with Offshore Wind Turbines (Final Technical Report)

Collision of birds and bats with wind turbines is a conservation concern for both land-based and offshore wind projects. The fatality rates of birds and bats at land-based turbines are well documented. The measurement strategies on land focus on finding carcasses following collision, estimating the number of carcasses missed through searcher efficiency, carcass persistence trials and carcass fall distributions, and modeling statistically robust fatality rates. Few technologies have been developed to monitor offshore bird and bat collisions, and many that have been developed focused on detecting collisions with large birds. The few studies that have attempted to document collisions at offshore turbines do not account for smaller bodied animals or for collisions that might be missed, which prevents the calculation of statistically robust fatality rates. The overall goal of this report, A Multi-Sensor Approach for Measuring Bird and Bat Collisions with Offshore Wind Turbines (Project), was to develop an effective multi-sensor system for quantifying bird and bat collision rates, specifically for offshore wind facilities. The Project goal and resulting automated collision detection system was achieved through two major technological advancements: 1) refining The Netherlands Organisation for Applied Scientific Research’s (TNO’s) existing WT-Bird® vibration sensing system, that had successfully detected large bird collisions during daytime, to allow for improved detection of smaller birds and bats during both daytime and nighttime hours and 2) improving image processing systems and developing and integrating machine learning algorithms to automatically detect and classify small and large bird and bat collisions with offshore turbines. This final technical report (FTR) summarizes Methods , Results , Conclusions , and Lessons Learned during each of the five Tasks identified for this research and development effort. This FTR includes summaries of the following: Task 1. Initial Engineering Tests to Improve WT-Bird® Task 2. Installation of WT‐Bird® on a Utility-scale Turbine at the National Wind Technology Center – National Renewable Energy Laboratory Task 3. Field Tests and Refinement of the Object Detection System Task 4. Validation of WT-Bird® on a Land-based Turbine Task 5. Preparation for the Implementation of WT-Bird® on an Offshore Turbine. This research and development effort documented successful improvement of the WT Bird® collision detection system to detect small birds and bats, and WT-Bird® is the first collision detection system to validate results compared to land-based post-construction monitoring. The collision trials provide estimates of missed targets that can be used to estimate fatality rates, a significant improvement relative to other offshore collision monitoring systems. Advances were made in developing an edge-processing solution to reduce data storage requirements, which is important if the system is deployed for long periods of time at offshore turbines. The improved WT-Bird® system also provides an important option for wind operators on land or offshore who need to document specific details about when collisions occur, particularly efforts to further research on bat impact minimization, or when standard fatality searches are impractical (e.g. offshore) or inadequate (e.g. challenging locations on land).

17 WIND ENERGY↗

NASA NTRS2009

Active Learning with Irrelevant Examples

An improved active learning method has been devised for training data classifiers. One example of a data classifier is the algorithm used by the United States Postal Service since the 1960s to recognize scans of handwritten digits for processing zip codes. Active learning algorithms enable rapid training with minimal investment of time on the part of human experts to provide training examples consisting of correctly classified (labeled) input data. They function by identifying which examples would be most profitable for a human expert to label. The goal is to maximize classifier accuracy while minimizing the number of examples the expert must label. Although there are several well-established methods for active learning, they may not operate well when irrelevant examples are present in the data set. That is, they may select an item for labeling that the expert simply cannot assign to any of the valid classes. In the context of classifying handwritten digits, the irrelevant items may include stray marks, smudges, and mis-scans. Querying the expert about these items results in wasted time or erroneous labels, if the expert is forced to assign the item to one of the valid classes. In contrast, the new algorithm provides a specific mechanism for avoiding querying the irrelevant items. This algorithm has two components: an active learner (which could be a conventional active learning algorithm) and a relevance classifier. The combination of these components yields a method, denoted Relevance Bias, that enables the active learner to avoid querying irrelevant data so as to increase its learning rate and efficiency when irrelevant items are present. The algorithm collects irrelevant data in a set of rejected examples, then trains the relevance classifier to distinguish between labeled (relevant) training examples and the rejected ones. The active learner combines its ranking of the items with the probability that they are relevant to yield a final decision about which item to present to the expert for labeling. Experiments on several data sets have demonstrated that the Relevance Bias approach significantly decreases the number of irrelevant items queried and also accelerates learning speed.

Wagstaff, Kiri↗

DOE OSTI2026

Illuminating the Material World: Autonomous Microscopy to Understand Order, Disorder, and Everything In Between

Artificial intelligence (AI) holds immense promise for revolutionizing microscopy, yet its widespread adoption has been hindered by challenges ranging from user inexperience to limited model transferability and difficulties in operationalizing machine learning. This presentation showcases our approach to developing practical autonomy for materials discovery, aiming to accelerate the integration of AI into everyday microscopy workflows. As shown in Fig. 1, I will focus on three key areas: understanding order-disorder transitions, quantifying point defects, and achieving truly device-scale microscopy. First, I will demonstrate the power of multi-modal knowledge graphs for integrating diverse microscopy data. By combining imaging, spectroscopy, and diffraction data, these graphs provide a holistic view of material behavior, capturing the intricate relationships between different modalities [1,2]. I will present a case study on how these models illuminate the structural and chemical changes associated with irradiation in oxide thin films, revealing critical insights for designing materials for extreme environments like spaceflight and nuclear energy. Specifically, I will show how multi-modal analysis clarifies the evolution of order-disorder transitions under irradiation, a key factor influencing material performance in these applications. Next, I will address the challenge of quantifying point defects in 2D materials. We demonstrate the application of computer vision and transfer learning to accurately identify and classify various defect types, such as vacancies and substitutional atoms, and to quantify their concentrations. This information is crucial for understanding and tailoring the properties of 2D materials for applications in electronics, optoelectronics, and catalysis. For example, I will show how our models can characterize the topological distribution of point defects in MXene transition metal carbides, providing valuable insights for optimizing their performance in energy storage and separation science. Finally, I will discuss our progress toward autonomous device-scale microscopy [3,4]. We are fundamentally redesigning electron microscopes around the principles of machine reasoning, enabling automation beyond basic tasks like sample navigation and data acquisition to include sophisticated experimental design. This approach paves the way for truly reproducible and massively scaled analysis campaigns. I will emphasize the importance of autonomous microscopy platforms for high-throughput materials discovery and characterization, facilitating the rapid screening of materials for a broad range of applications and accelerating the development of next-generation technologies.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Delamination-informed lifecycle decisions: A dielectric and machine learning framework for composite sorting and recycling

Composite materials are widely used in aerospace, marine, and automotive sectors due to their high strength-to-weight ratio and durability. However, their long-term reliability can be compromised by damage accumulation. Specifically, delamination initiation serves as a precursor to structural failure, which is often difficult to detect during damage inspection. Identifying and sorting delamination initiation in samples not only increases operational safety while providing critical information for end-of-life decisions, which influences both the service life extension value and the efficiency of fiber extraction during recycling. This research addresses two challenges: (1) developing a nondestructive, ex-situ framework to sort composite materials based on damage severity, particularly delamination, and (2) understanding how damage in composites influences resin removal during pyrolysis. Both experimental work and finite element analysis were performed to predict critical stress levels that are associated with delamination onset. Based on these results, three loading levels 50 %, 75 %, and 90 % of maximum stress, were selected for controlled experiments, generating composite samples with varying extents of damage for machine learning model training. Microscopic imaging of these samples confirmed the damage progression from matrix cracking to delamination, validating the computational predictions. We explored supervised machine learning using dielectric measurements to classify damage states. Preliminary results show an artificial neural network can identify early delamination which is a potential precursor to failure, with 94.44 % accuracy on our dataset. A parallel investigation into the effect of damage severity on pyrolysis recycling showed that heavily delaminated samples required significantly less energy for comparable matrix removal than undamaged samples.

dielectric variables↗

DOE OSTI2025

Defect Complexes in CrSBr Revealed Through Electron Microscopy and Deep Learning

Atomic defects underpin the properties of van der Waals materials, and their understanding is essential for advancing quantum and energy technologies. Scanning transmission electron microscopy is a powerful tool for defect identification in atomically thin materials, and extending it to multilayer and beam-sensitive materials would accelerate their exploration. Here, we establish a comprehensive defect library in a bilayer of the magnetic quasi-1D semiconductor CrSBr by combining atomic-resolution imaging, deep learning, and calculations. We apply a custom-developed machine learning work flow to detect, classify, and average point vacancy defects. This classification enables us to uncover several distinct Cr interstitial defect complexes, combined Cr and Br vacancy defect complexes, and lines of vacancy defects that extend over many unit cells. We show that their occurrence is in agreement with our computed structures and binding energy densities, reflecting the intriguing layer interlocked crystal structure of CrSBr. Our ab initio calculations show that the interstitial defect complexes give rise to highly localized electronic states. These states are of particular interest due to the reduced electronic dimensionality and magnetic properties of CrSBr and are, furthermore, predicted to be optically active. Our results broaden the scope of defect studies in challenging materials and reveal new defect types in bilayer CrSBr that can be extrapolated to the bulk and to over 20 materials belonging to the same FeOCl structural family.

deep learning↗

NASA NTRS2022

Classifying Unidentified X-Ray Sources in the Chandra Source Catalog Using A Multiwavelength Machine-Learning Approach

The rapid increase in serendipitous X-ray source detections requires the development of novel approaches to efficiently explore the nature of X-ray sources. If even a fraction of these sources could be reliably classified, it would enable population studies for various astrophysical source types on a much larger scale than currently possible. Classification of large numbers of sources from multiple classes characterized by multiple properties (features) must be done automatically and supervised machine learning (ML) seems to provide the only feasible approach. We perform classification of Chandra Source Catalog version 2.0 (CSCv2) sources to explore the potential of the ML approach and identify various biases, limitations, and bottlenecks that present themselves in these kinds of studies. We establish the framework and present a flexible and expandable Python pipeline, which can be used and improved by others. We also release the training data set of 2941 X-ray sources with confidently established classes. In addition to providing probabilistic classifications of 66,369 CSCv2 sources (21% of the entire CSCv2 catalog), we perform several narrower-focused case studies (high-mass X-ray binary candidates and X-ray sources within the extent of the H.E.S.S. TeV sources) to demonstrate some possible applications of our ML approach. We also discuss future possible modifications of the presented pipeline, which are expected to lead to substantial improvements in classification confidences.

Hui Yang↗

DOE OSTI2024

Assessing the evolution of research topics in a biological field using plant science as an example

Scientific advances due to conceptual or technological innovations can be revealed by examining how research topics have evolved. But such topical evolution is difficult to uncover and quantify because of the large body of literature and the need for expert knowledge in a wide range of areas in a field. Using plant biology as an example, we used machine learning and language models to classify plant science citations into topics representing interconnected, evolving subfields. The changes in prevalence of topical records over the last 50 years reflect shifts in major research trends and recent radiation of new topics, as well as turnover of model species and vastly different plant science research trajectories among countries. Our approaches readily summarize the topical diversity and evolution of a scientific field with hundreds of thousands of relevant papers, and they can be applied broadly to other fields.

60 APPLIED LIFE SCIENCES↗

NASA NTRS2006

Enabling the Discovery of Recurring Anomalies in Aerospace System Problem Reports using High-Dimensional Clustering Techniques

This paper describes the results of a significant research and development effort conducted at NASA Ames Research Center to develop new text mining techniques to discover anomalies in free-text reports regarding system health and safety of two aerospace systems. We discuss two problems of significant importance in the aviation industry. The first problem is that of automatic anomaly discovery about an aerospace system through the analysis of tens of thousands of free-text problem reports that are written about the system. The second problem that we address is that of automatic discovery of recurring anomalies, i.e., anomalies that may be described m different ways by different authors, at varying times and under varying conditions, but that are truly about the same part of the system. The intent of recurring anomaly identification is to determine project or system weakness or high-risk issues. The discovery of recurring anomalies is a key goal in building safe, reliable, and cost-effective aerospace systems. We address the anomaly discovery problem on thousands of free-text reports using two strategies: (1) as an unsupervised learning problem where an algorithm takes free-text reports as input and automatically groups them into different bins, where each bin corresponds to a different unknown anomaly category; and (2) as a supervised learning problem where the algorithm classifies the free-text reports into one of a number of known anomaly categories. We then discuss the application of these methods to the problem of discovering recurring anomalies. In fact the special nature of recurring anomalies (very small cluster sizes) requires incorporating new methods and measures to enhance the original approach for anomaly detection. ?& pant 0-

Srivastava, Ashok, N.↗

NASA NTRS2019

Exploring Beyond Earth's Atmosphere with Human-Machine Teams

NASA's highly successful Kepler Mission has revolutionized our understanding of the Galaxy. We now know that planets, even Earth-size planets in the habitable zone, are common. With the end of the Kepler Mission we now look to the future with the Transiting Exoplanet Survey Satellite (TESS) which will discover thousands of exoplanets in orbit around the brightest stars in the sky. In a two-year survey, TESS will perform an all-sky search of more than 200,000 stars for temporary drops in brightness caused by planetary transits. With Kepler and TESS, humanity is finally at the verge of studying the masses, sizes, densities, orbits, and atmospheres of a large cohort of small planets, including a sample of rocky worlds in the habitable zones of their host stars which may prove to host life. The massive data sets generated by Kepler and TESS must be meticulously combed for the weakest planetary signals every month. While a daunting and error-prone task for humans, this is an exciting opportunity for the breakthroughs recently seen in machine learning. Specifically, traditional methods for identifying planet transits require extensive data processing pipelines followed by extensive human vetting. This manual process risks loss of information due to the data processing and to inconsistency and biases due to individual human vetters. The latest advancements in machine learning will allow an objective classifier to minimize the losses of information and greatly lessen the burden on the human vetters, in addition to providing assessment of quality and score to each planet candidate, freeing the humans to concentrate on border cases and other more interesting investigations.

Smith, Jeffrey C.↗

NASA NTRS2020

Study of Antarctic Blowing Snow Storms Using MODIS and CALIOP Observations With a Machine Learning Model

As a common phenomenon over Antarctica, blowing snow (BLSN), especially the large BLSN storms, play an important role in the Antarctic surface mass balance, radiation budget, and planetary boundary layer processes. This study presents the work on BLSN storm identification and analysis with observations from the Moderate Resolution Imaging Spectroradiometer (MODIS) onboard the Aqua satellite. Spectral analysis shows that BLSN identification is feasible with MODIS daytime data. A random forest machine learning model is developed and observations from the Cloud‐Aerosol Lidar with Orthogonal Polarization are used for training. Model performance results show that machine‐learning based classification can achieve over 90% overall accuracy when classifying MODIS pixels into cloud, clear, and BLSN categories. The machine learning model is applied to MODIS observations during the month of October 2009 for BLSN storm analysis. Results show that the size of BLSN storms has a large spectrum and can reach hundreds of thousands km2. The MODIS based BLSN storm frequency map extends the Cloud‐Aerosol Lidar and Infrared Pathfinder Satellite Observations coverage limit from 82°S to the South Pole. A BLSN storm belt, which extends from the South Pole region to the coastal area between 130°E and 160°E along the Transantarctic Mountains, provides a potential pathway of snow transport. These results are important in improving the understanding of BLSN impact on Antarctic surface mass balance and boundary layer processes.

Antarctic↗

NASA NTRS1990

Using decision-tree classifier systems to extract knowledge from databases

One difficulty in applying artificial intelligence techniques to the solution of real world problems is that the development and maintenance of many AI systems, such as those used in diagnostics, require large amounts of human resources. At the same time, databases frequently exist which contain information about the process(es) of interest. Recently, efforts to reduce development and maintenance costs of AI systems have focused on using machine learning techniques to extract knowledge from existing databases. Research is described in the area of knowledge extraction using a class of machine learning techniques called decision-tree classifier systems. Results of this research suggest ways of performing knowledge extraction which may be applied in numerous situations. In addition, a measurement called the concept strength metric (CSM) is described which can be used to determine how well the resulting decision tree can differentiate between the concepts it has learned. The CSM can be used to determine whether or not additional knowledge needs to be extracted from the database. An experiment involving real world data is presented to illustrate the concepts described.

St.clair, D. C.↗

DOE OSTI2024

Sorting of plastics

Systems and methods for classifying and sorting of plastic materials utilizing a vision system and one or more sensor systems, which may implement a machine learning system in order to identify or classify each of the materials, which may then be sorted into separate groups based on such an identification or classification.

Kumar, Nalin↗

DOE OSTI2025

Quantum AI Based Enhanced Detection of Dementia

Quantum computing has the potential to significantly improve the early detection of Alzheimer's Disease and Related Dementias (ADRD). Quantum-enhanced machine learning can be used to perform an early screening of Alzheimer's disease using brain imaging data based on dataset of MRI scans from both healthy individuals and those diagnosed with Alzheimer's. This study aims to demonstrate the potential of quantum transfer learning to enhance the performance of the classical deep learning model for dementia detection. Using the MRI sagittal images available in the OASIS-2 (64 demented and 72 non-demented subjects between 60 and 96 years), we show how quantum techniques can transform a suboptimal classical model into a more effective solution for dementia detection, highlighting their potential impact on advancing healthcare technology. We begin with a simple classical deep learning model with a significantly smaller number of parameters, which gives suboptimal performance on the problem. Then, we apply different configurations of quantum transfer learning based on the pre-trained weak classifier (Figure 1). We fix the weak classifier's initial convolutional layers at their fixed pre-trained parameters and replace the last set of dense layers with a dressed quantum circuit (DQN), which we train to enhance performance. We performed 4-fold cross-validation for both the classical and the hybrid quantum models and trained them using Pennylane's `default.qubit' simulator and IonQ's Aria-1 simulator (noisy simulation). We showed that with significantly fewer parameters, the quantum transfer learning-based hybrid models showed significant performance enhancement over the base weak classical deep learning model for dementia detection. To classify between a demented and non-demented subject, the accuracy of quantum-based AI methods improved by 6 to 14% compared to classical methods. The sensitivity of the models improved by 4 to 17%. This shows that there are fewer chances of misclassifying demented patients. Figure 2 compares the performance of the hybrid quantum models and their base classical model, and Table 1 summarizes the results. We illustrated that with assistance from quantum machine learning, it is possible to enhance detection for dementia based on brain images. This shows the potential for practical utility of quantum computing in ADRD research.

Bhowmik, Sounak [University of Tennessee, Knoxvill↗

DOE OSTI2024

A Novel Method to Train Classification Models for Structure Detection in In Situ Spacecraft Data

We present a method for creating spacecraft-like data which can be used to train Machine Learning (ML) models to detect and classify structures in in situ spacecraft data. First, we use the Grad-Shafranov equation to numerically solve for several magnetohydrostatic equilibria which are variations on a known analytic equilibrium. These equilibria are then used as the initial conditions for Particle-In-Cell simulations in which the structures of interest are observed and labeled. We then take one-dimensional slices through the simulations to replicate what a spacecraft collecting data from the simulation would observe. This sliced data then can be used as training data for the initial training of ML models intended for use on spacecraft data. We demonstrate the method applied to the problem of detecting small-scale plasmoids in the magnetotail, which is important for understanding complex magnetotail reconnection dynamics. The simple 1D classifier we train is able to detect more than 70% of the plasmoid points in the data set but also produces a large number of false positives. Our further work on this example problem is detailed, and further potential uses of the method are discussed.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Two-Stage Wildlife Event Classification for Edge Deployment

Camera-based wildlife monitoring is often overwhelmed by non-target triggers and slowed by manual review or cloud-dependent inference, which can prevent timely intervention for high stakes human–wildlife conflicts. Our key contribution is a deployable, fully offline edge vision sensor that achieves near-real-time, highly accurate wildlife event classification by combining detector-based empty-image suppression with a lightweight classifier trained with a staged transfer-learning curriculum. Specifically, Stage 1 uses a pretrained You Only Look Once (YOLO)-family detector for permissive animal localization and empty-trigger suppression, and Stage 2 uses a lightweight EfficientNet-based binary classifier to confirm puma on detector crops and gate downstream actions. Our design is robust to low-quality nighttime monochrome imagery (motion blur, low contrast, illumination artifacts, and partial-body captures) and operates using commercially available components in connectivity-limited settings. In field deployments running since May 2025, end-to-end latency from camera trigger to action command is approximately 4 s. Ablation studies using a dataset of labeled wildlife images (pumas, not pumas) show that the two-stage approach substantially reduces false alarms in identifying pumas relative to a full-image classifier while maintaining high recall. On the held-out test set (N = 1434 events), the proposed two-stage cascade achieves precision 0.983, recall 0.975, F1 0.979, accuracy 0.986, and balanced accuracy 0.983, with only 8 false positives and 12 false negatives. The system can be easily adapted for other species, as demonstrated by rapid retraining of the second stage to classify ringtails. Downstream responses (e.g., notifications and optional audio/light outputs) provide flexible actuation capabilities that can be configured to support intervention.

58 GEOSCIENCES↗