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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Unsupervised learning of ferroic variants from atomically resolved STEM images

An approach for the analysis of atomically resolved scanning transmission electron microscopy data with multiple ferroic variants in the presence of imaging non-idealities and chemical variabilities based on a rotationally invariant variational autoencoder (rVAE) is presented. We show that an optimal local descriptor for the analysis is a sub-image centered at specific atomic units, since materials and microscope distortions preclude the use of an ideal lattice as a reference point. The applicability of unsupervised clustering and dimensionality reduction methods is explored and is shown to produce clusters dominated by chemical and microscope effects, with a large number of classes required to establish the presence of rotational variants. Comparatively, the rVAE allows extraction of the angle corresponding to the orientation of ferroic variants explicitly, enabling straightforward identification of the ferroic variants as regions with constant or smoothly changing latent variables and sharp orientational changes. This approach allows further exploration of the chemical variability by separating the rotational degrees of freedom via rVAE and searching for remaining variability in the system. The code used in this article is available at https://github.com/saimani5/ferroelectric_domains_rVAE.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2022

Analysis of Interpretable Data Representations for 4D-STEM Using Unsupervised Learning

Abstract Understanding the structure of materials is crucial for engineering devices and materials with enhanced performance. Four-dimensional scanning transmission electron microscopy (4D-STEM) is capable of mapping nanometer-scale local crystallographic structure over micron-scale field of views. However, 4D-STEM datasets can contain tens of thousands of images from a wide variety of material structures, making it difficult to automate detection and classification of structures. Traditional automated analysis pipelines for 4D-STEM focus on supervised approaches, which require prior knowledge of the material structure and cannot describe anomalous or deviant structures. In this article, a pipeline for engineering 4D-STEM feature representations for unsupervised clustering using non-negative matrix factorization (NMF) is introduced. Each feature is evaluated using NMF and results are presented for both simulated and experimental data. It is shown that some data representations more reliably identify overlapping grains. Additionally, real space refinement is applied to identify spatially distinct sample regions, allowing for size and shape analysis to be performed. This work lays the foundation for improved analysis of nanoscale structural features in materials that deviate from expected crystallographic arrangement using 4D-STEM.

Bruefach, Alexandra (ORCID:0000000209323477)↗
DOE OSTI2020

Directivity Modes of Earthquake Populations with Unsupervised Learning

We present a novel approach for resolving modes of rupture directivity in large populations of earthquakes. A seismic spectral decomposition technique is used to first produce relative measurements of radiated energy for earthquakes in a spatially compact cluster. The azimuthal distribution of energy for each earthquake is then assumed to result from one of several distinct modes of rupture propagation. Rather than fitting a kinematic rupture model to determine the most likely mode of rupture propagation, we instead treat the modes as latent variables and learn them with a Gaussian mixture model. The mixture model simultaneously determines the number of events that best identify with each mode. The technique is demonstrated on four datasets in California, each with compact clusters of several thousand earthquakes with comparable slip mechanisms. We show that the datasets naturally decompose into distinct rupture propagation modes that correspond to different rupture directions, and the fault plane is unambiguously identified for all cases. We find that these small earthquakes exhibit unilateral ruptures 63–73% of the time on average. Here, the results provide important observational constraints on the physics of earthquakes and faults.

58 GEOSCIENCES↗
DOE OSTI2022

Unsupervised learning approaches to characterizing heterogeneous samples using X-ray single-particle imaging

One of the outstanding analytical problems in X-ray single-particle imaging (SPI) is the classification of structural heterogeneity, which is especially difficult given the low signal-to-noise ratios of individual patterns and the fact that even identical objects can yield patterns that vary greatly when orientation is taken into consideration. Proposed here are two methods which explicitly account for this orientation-induced variation and can robustly determine the structural landscape of a sample ensemble. The first, termed common-line principal component analysis (PCA), provides a rough classification which is essentially parameter free and can be run automatically on any SPI dataset. The second method, utilizing variation auto-encoders (VAEs), can generate 3D structures of the objects at any point in the structural landscape. Both these methods are implemented in combination with the noise-tolerant expand–maximize–compress (EMC) algorithm and its utility is demonstrated by applying it to an experimental dataset from gold nanoparticles with only a few thousand photons per pattern. Both discrete structural classes and continuous deformations are recovered. These developments diverge from previous approaches of extracting reproducible subsets of patterns from a dataset and open up the possibility of moving beyond the study of homogeneous sample sets to addressing open questions on topics such as nanocrystal growth and dynamics, as well as phase transitions which have not been externally triggered.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Investigating Anomalies in Compute Clusters: An Unsupervised Learning Approach

As compute clusters continue to grow in scale and complexity, the frequency of detected anomalies in their operation significantly increases. Timely detection of anomalous events is vital to maintain system efficiency and availability. This study presents an attentionbased graph neural network (GNN) for detecting anomalies in clusters at the compute node level and for providing detailed root cause analysis. We show the effectiveness of attention-based GNNs to accurately detect and localize anomalies on real-world datasets.

Lu, Yiyang↗
DOE OSTI2025

Regime Characterization of Offshore Wind Resource Using Unsupervised Learning

Predictability of wind resource conditions is critical for offshore wind design and operations. While many studies of extreme wind conditions focus on specific events such as low-level jets or ramps, these rely on threshold definitions that limit generality. Here we present a data-driven framework that combines principal component analysis (PCA), self-organizing maps (SOM), and k-means clustering to classify wind resource conditions as typical and anomalous from climatological data. Anomalies are defined not by fixed thresholds but by flagging samples located far from SOM node centers inside the baseline SOM structure. This reframes extremes as rare ebents and hence, likely difficult to anticipate by numerical weather prediction models. We applied this approach to 23 years (2000–2022) of hourly profiles from the NOW-23 hindcast model at the Humboldt Wind Energy Area. Classification is conducted on a feature space consisting of 10 m wind speed and direction, bulk shear and veer across 30–270 m, and a low-level jet index. Dimensionality reduction is achieved through PC. A 2 × 3 OM lattice trained on the PCA vectors identified six baseline regimes spanning weak to strong flow states. High quantization-error profiles are identified and re-clustered into four anomalous regimes. The baseline regimes exhibited clear seasonal and diurnal cycles. Meanwhile, the anomalous regimes represented <10 % of all hours but showed distinct combinations of speed, shear, and veer, when compared to the baseline regimes. Anomalous regimes are typically short-lived (~few hours), yet their transitions can lead to hub-height wind changes of −18 to +9 m s -1 . For a representative 15 MW turbine, these shifts imply rapid swings in capacity factor from near-full output to negligible generation. Validation with lidar buoy data showed 51% agreement in SOM labels across ~6,000 overlapping hours, with most mismatches confined to adjacent speed classes. HRRR comparisons further revealed that anomalous regimes were disproportionately associated with forecast biases exceeding 5 m s -1 . Together, these results reframe extremes in offshore wind from absolute maxima or minima to weather states that are difficult to anticipate from models.

17 WIND ENERGY↗
NASA NTRS1994

Multiresolutional schemata for unsupervised learning of autonomous robots for 3D space operation

This paper describes a novel approach to the development of a learning control system for autonomous space robot (ASR) which presents the ASR as a 'baby' -- that is, a system with no a priori knowledge of the world in which it operates, but with behavior acquisition techniques that allows it to build this knowledge from the experiences of actions within a particular environment (we will call it an Astro-baby). The learning techniques are rooted in the recursive algorithm for inductive generation of nested schemata molded from processes of early cognitive development in humans. The algorithm extracts data from the environment and by means of correlation and abduction, it creates schemata that are used for control. This system is robust enough to deal with a constantly changing environment because such changes provoke the creation of new schemata by generalizing from experiences, while still maintaining minimal computational complexity, thanks to the system's multiresolutional nature.

Lacaze, Alberto↗