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All sourcesNASA NTRSDOE OSTI
NASA NTRS1997

Advanced Signal Processing Methods Applied to Digital Mammography

The work reported here is on the extension of the earlier proposal of the same title, August 1994-June 1996. The report for that work is also being submitted. The work reported there forms the foundation for this work from January 1997 to September 1997. After the earlier work was completed there were a few items that needed to be completed prior to submission of a new and more comprehensive proposal for further research. Those tasks have been completed and two new proposals have been submitted, one to NASA, and one to Health & Human Services WS). The main purpose of this extension was to refine some of the techniques that lead to automatic large scale evaluation of full mammograms. Progress on each of the proposed tasks follows. Task 1: A multiresolution segmentation of background from breast has been developed and tested. The method is based on the different noise characteristics of the two different fields. The breast field has more power in the lower octaves and the off-breast field behaves similar to a wideband process, where more power is in the high frequency octaves. After the two fields are separated by lowpass filtering, a region labeling routine is used to find the largest contiguous region, the breast. Task 2: A wavelet expansion that can decompose the image without zero padding has been developed. The method preserves all properties of the power-of-two wavelet transform and does not add appreciably to computation time or storage. This work is essential for analysis of the full mammogram, as opposed to selecting sections from the full mammogram. Task 3: A clustering method has been developed based on a simple counting mechanism. No ROC analysis has been performed (and was not proposed), so we cannot finally evaluate this work without further support. Task 4: Further testing of the filter reveals that different wavelet bases do yield slightly different qualitative results. We cannot provide quantitative conclusions about this for all possible bases without further support. Task 5: Better modeling does indeed make an improvement in the detection output. After the proposal ended, we came up with some new theoretical explanations that helps in understanding when the D4 filter should be better. This work is currently in the review process. Task 6: N/A. This no longer applies in view of Tasks 4-5. Task 7: Comprehensive plans for further work have been completed. These plans are the subject of two proposals, one to NASA and one to HHS. These proposals represent plans for a complete evaluation of the methods for identifying normal mammograms, augmented with significant further theoretical work.

Stauduhar, Richard P.↗
DOE OSTI2019

Correlation functions on the Half-BPS Wilson loop: perturbation and hexagonalization

We compute correlation functions of protected primaries on the 1/2-BPS Wilson loop in N=4 super Yang-Mills theory at weak coupling. We first perform direct perturbative computation at one loop in the planar limit and present explicit formulae for general two-, three- and four-point functions. The results for two- and three-point functions as well as four-point functions in special kinematics are in perfect agreement with the localization computation performed in arXiv:1802.05201 . We then analyze the results in view of the integrability-based approach called “hexagonalization”, which was introduced previously to study the correlation functions in the absence of the Wilson loop. In this approach, one decomposes the correlator into fundamental building blocks called “hexagons”, and glues them back together by summing over the intermediate states. Through the comparison, we conjecture that the correlation functions on the Wilson loop can be computed by contracting hexagons with boundary states, where each boundary state represents a segment of the Wilson loop. As a byproduct, we make predictions for the large-charge asymptotics of the structure constants on the Wilson loop. Along the way, we refine the conjecture for the integrability-based approach to the general non-BPS structure constants on the Wilson loop, proposed originally in arXiv:1706.02989 .

1/N Expansion↗
DOE OSTI2018

Microfocus diffraction from different regions of a protein crystal: structural variations and unit-cell polymorphism

Real macromolecular crystals can be non-ideal in a myriad of ways. This often creates challenges for structure determination, while also offering opportunities for greater insight into the crystalline state and the dynamic behavior of macromolecules. To evaluate whether different parts of a single crystal of a dynamic protein, EutL, might be informative about crystal and protein polymorphism, a microfocus X-ray synchrotron beam was used to collect a series of 18 separate data sets from non-overlapping regions of the same crystal specimen. A principal component analysis (PCA) approach was employed to compare the structure factors and unit cells across the data sets, and it was found that the 18 data sets separated into two distinct groups, with large R values (in the 40% range) and significant unit-cell variations between the members of the two groups. This categorization mapped the different data-set types to distinct regions of the crystal specimen. Atomic models of EutL were then refined against two different data sets obtained by separately merging data from the two distinct groups. A comparison of the two resulting models revealed minor but discernable differences in certain segments of the protein structure, and regions of higher deviation were found to correlate with regions where larger dynamic motions were predicted to occur by normal-mode molecular-dynamics simulations. The findings emphasize that large spatially dependent variations may be present across individual macromolecular crystals. This information can be uncovered by simultaneous analysis of multiple partial data sets and can be exploited to reveal new insights about protein dynamics, while also improving the accuracy of the structure-factor data ultimately obtained in X-ray diffraction experiments.

Thompson, Michael C. (ORCID:0000000260992027)↗
NASA NTRS2006

NASA Langley Research Center Systems Analysis & Concepts Directorate Participation in the Exploration Systems Architecture Study

The NASA Langley Research Center (LaRC) Systems Analysis & Concepts Directorate (SACD) began studying human exploration missions beyond low Earth orbit (LEO) in the year 1999. This included participation in NASA s Decadal Planning Team (DPT), the NASA Exploration Team (NExT), Space Architect studies and Revolutionary Aerospace Systems Concepts (RASC) architecture studies that were used in formulating the new Vision for Space Exploration. In May of 2005, NASA initiated the Exploration Systems Architecture Study (ESAS). The primary outputs of the ESAS activity were concepts and functional requirements for the Crewed Exploration Vehicle (CEV), its supporting launch vehicle infrastructure and identification of supporting technology requirements and investments. An exploration systems analysis capability has evolved to support these functions in the past and continues to evolve to support anticipated future needs. SACD had significant roles in supporting the ESAS study team. SACD personnel performed the liaison function between the ESAS team and the Shuttle/Station Configuration Options Team (S/SCOT), an agency-wide team charged with using the Space Shuttle to complete the International Space Station (ISS) by the end of Fiscal Year (FY) 2010. The most significant of the identified issues involved the ability of the Space Shuttle system to achieve the desired number of flights in the proposed time frame. SACD with support from the Kennedy Space Center performed analysis showing that, without significant investments in improving the shuttle processing flow, that there was almost no possibility of completing the 28-flight sequence by the end of 2010. SACD performed numerous Lunar Surface Access Module (LSAM) trades to define top level element requirements and establish architecture propellant needs. Configuration trades were conducted to determine the impact of varying degrees of segmentation of the living capabilities of the combined descent stage, ascent stage, and other elements. The technology assessment process was developed and implemented by SACD as the ESAS architecture was refined. SACD implemented a rigorous and objective process which included (a) establishing architectural functional needs, (b) collection, synthesis and mapping of technology data, and (c) performing an objective decision analysis resulting in technology development investment recommendations. The investment recommendation provided budget, schedule, and center/program allocations to develop required technologies for the exploration architecture, as well as the identification of other investment opportunities to maximize performance and flexibility while minimizing cost and risk. A summary of the trades performed and methods utilized by SACD for the Exploration Systems Mission Directorate (ESAS) activity is presented along with how SACD is currently supporting the implementation of the Vision for Space Exploration.

Keyes, Jennifer↗
DOE OSTI2015

Two-stage atlas subset selection in multi-atlas based image segmentation

Purpose: Fast growing access to large databases and cloud stored data presents a unique opportunity for multi-atlas based image segmentation and also presents challenges in heterogeneous atlas quality and computation burden. This work aims to develop a novel two-stage method tailored to the special needs in the face of large atlas collection with varied quality, so that high-accuracy segmentation can be achieved with low computational cost. Methods: An atlas subset selection scheme is proposed to substitute a significant portion of the computationally expensive full-fledged registration in the conventional scheme with a low-cost alternative. More specifically, the authors introduce a two-stage atlas subset selection method. In the first stage, an augmented subset is obtained based on a low-cost registration configuration and a preliminary relevance metric; in the second stage, the subset is further narrowed down to a fusion set of desired size, based on full-fledged registration and a refined relevance metric. An inference model is developed to characterize the relationship between the preliminary and refined relevance metrics, and a proper augmented subset size is derived to ensure that the desired atlases survive the preliminary selection with high probability. Results: The performance of the proposed scheme has been assessed with cross validation based on two clinical datasets consisting of manually segmented prostate and brain magnetic resonance images, respectively. The proposed scheme demonstrates comparable end-to-end segmentation performance as the conventional single-stage selection method, but with significant computation reduction. Compared with the alternative computation reduction method, their scheme improves the mean and medium Dice similarity coefficient value from (0.74, 0.78) to (0.83, 0.85) and from (0.82, 0.84) to (0.95, 0.95) for prostate and corpus callosum segmentation, respectively, with statistical significance. Conclusions: The authors have developed a novel two-stage atlas subset selection scheme for multi-atlas based segmentation. It achieves good segmentation accuracy with significantly reduced computation cost, making it a suitable configuration in the presence of extensive heterogeneous atlases.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Counting Calories: Light Yield Studies for ADRIANO Calorimeter Prototype

To estimate the light yield for ADRIANO prototype, we must calibrate the light sensors as well as collect data from beams of known properties. Future experiments searching for new physics require special calorimetric techniques to detect new particles. ADRIANO2(A Dual Readout Integrally Active Non-segmented Option) is one such technique. Several prototypes have been tested at Mtest Facility at Fermi National Accelerator Laboratory in the last few years. This work consisting of new and more refined analysis of the data taken with the intent of improving the understanding of this calorimeter.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1988

Strawman Optical Reception Development Antenna (SORDA)

A strawman design of a ground-based station for receiving optical communications from deep space is presented. This strawman will serve as a basis for further study and design refinement. The recommendation to build rather than to use an existing facility is explained. Parameters of the design were selected to postulate a workable system, starting with a 10 m diameter, hexagonally segmented, f/0.5 primary mirror. The effects of variations of design parameters on performance and cost are discussed. Some design formulas are included. An electro-optical functional block diagram is presented and discussed. Cost calculations are based on a previous cost model for the hardware or on typical construction costs per unit area for several types of facilities. Other cost factors are included in the usual way for Construction of Facilities. The ratio of high and low reasonable values was less than a factor of 2, with a best estimate of under $16,000,000.

Kerr, E. L.↗
DOE OSTI2016

Automatic coronary calcium scoring using noncontrast and contrast CT images

Purpose: Calcium scoring is widely used to assess the risk of coronary heart disease (CHD). Accurate coronary artery calcification detection in noncontrast CT image is a prerequisite step for coronary calcium scoring. Currently, calcified lesions in the coronary arteries are manually identified by radiologists in clinical practice. Thus, in this paper, a fully automatic calcium scoring method was developed to alleviate the work load of the radiologists or cardiologists. Methods: The challenge of automatic coronary calcification detection is to discriminate the calcification in the coronary arteries from the calcification in the other tissues. Since the anatomy of coronary arteries is difficult to be observed in the noncontrast CT images, the contrast CT image of the same patient is used to extract the regions of the aorta, heart, and coronary arteries. Then, a patient-specific region-of-interest (ROI) is generated in the noncontrast CT image according to the segmentation results in the contrast CT image. This patient-specific ROI focuses on the regions in the neighborhood of coronary arteries for calcification detection, which can eliminate the calcifications in the surrounding tissues. A support vector machine classifier is applied finally to refine the results by removing possible image noise. Furthermore, the calcified lesions in the noncontrast images belonging to the different main coronary arteries are identified automatically using the labeling results of the extracted coronary arteries. Results: Forty datasets from four different CT machine vendors were used to evaluate their algorithm, which were provided by the MICCAI 2014 Coronary Calcium Scoring (orCaScore) Challenge. The sensitivity and positive predictive value for the volume of detected calcifications are 0.989 and 0.948. Only one patient out of 40 patients had been assigned to the wrong risk category defined according to Agatston scores (0, 1–100, 101–300, >300) by comparing with the ground truth. Conclusions: The calcified lesions in the noncontrast CT images can be detected automatically by using the segmentation results of the aorta, heart, and coronary arteries obtained in the contrast CT images with a very high accuracy.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

SU-E-J-128: Two-Stage Atlas Selection in Multi-Atlas-Based Image Segmentation

Purpose: In the new era of big data, multi-atlas-based image segmentation is challenged by heterogeneous atlas quality and high computation burden from extensive atlas collection, demanding efficient identification of the most relevant atlases. This study aims to develop a two-stage atlas selection scheme to achieve computational economy with performance guarantee. Methods: We develop a low-cost fusion set selection scheme by introducing a preliminary selection to trim full atlas collection into an augmented subset, alleviating the need for extensive full-fledged registrations. More specifically, fusion set selection is performed in two successive steps: preliminary selection and refinement. An augmented subset is first roughly selected from the whole atlas collection with a simple registration scheme and the corresponding preliminary relevance metric; the augmented subset is further refined into the desired fusion set size, using full-fledged registration and the associated relevance metric. The main novelty of this work is the introduction of an inference model to relate the preliminary and refined relevance metrics, based on which the augmented subset size is rigorously derived to ensure the desired atlases survive the preliminary selection with high probability. Results: The performance and complexity of the proposed two-stage atlas selection method were assessed using a collection of 30 prostate MR images. It achieved comparable segmentation accuracy as the conventional one-stage method with full-fledged registration, but significantly reduced computation time to 1/3 (from 30.82 to 11.04 min per segmentation). Compared with alternative one-stage cost-saving approach, the proposed scheme yielded superior performance with mean and medium DSC of (0.83, 0.85) compared to (0.74, 0.78). Conclusion: This work has developed a model-guided two-stage atlas selection scheme to achieve significant cost reduction while guaranteeing high segmentation accuracy. The benefit in both complexity and performance is expected to be most pronounced with large-scale heterogeneous data.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Pre–T cell receptors topologically sample self-ligands during thymocyte β-selection

Self-discrimination, a critical but ill-defined molecular process programmed during thymocyte development, requires myriad pre–T cell receptors (preTCRs) and αβTCRs. Using x-ray crystallography, we show how a preTCR applies the concave β-sheet surface of its single variable domain (Vβ) to “horizontally” grab the protruding MHC α2-helix. By contrast, αβTCRs purpose all six complementarity-determining region (CDR) loops of their paired VαVβ module to recognize peptides bound to major histocompatibility complex molecules (pMHCs) in “vertical” head-to-head binding. Additionally, the preTCR topological fit ensures that CDR3β reaches the peptide’s featured C-terminal segment for pMHC sampling, establishing the subsequent αβTCR canonical docking mode. “Horizontal” docking precludes germline CDR1β- and CDR2β-MHC binding to broaden β-chain repertoire diversification before αβTCR-mediated selection refinement. Thus, one subunit successively attunes the recognition logic of related multicomponent receptors.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Initial Characterization of Embryonic Development in North American Burbot

Abstract Declining wild populations and increasing commercial interest are encouraging development of aquaculture methods for the North American Burbot Lota lota maculosa. A current focus of Burbot aquaculture research is reducing high mortality that is typically associated with culture of Burbot embryos and larvae. However, no Burbot embryonic or larval staging systems are currently available to provide a comparative baseline for studies of these life stages. To help address this gap, we examined Burbot embryonic development from egg fertilization until the onset of the larval period at first feeding. Ontogeny was characterized using diagnostic morphological features visible with stereo microscopy. Six developmental periods were characterized (cleavage, blastula, gastrula, segmentation, swim bladder inflation, and first feeding), along with 15 developmental stages. Water temperature ranged from 3°C to 5°C for the duration of this study. Cleavage cycles were approximately 8 h/division. Segmentation began at 12 d postfertilization (DPF) and continued until first hatch at 33 DPF. First feeding was observed at 45 DPF, 12 d after first hatch. Results presented here are expected to help refine Burbot culture methodology and research efforts aimed at conservation, management, and commercial production. Future research should use additional cohorts and expose embryos to a range of culture conditions to better understand the factors governing embryonic survival and variability in the timing of events during development.

Egan, Joshua P.↗
DOE OSTI2025

Foundation Models for Zero-Shot Segmentation of Scientific Images without AI-Ready Data

Zero-shot and prompt-based models have excelled at visual reasoning tasks by leveraging large-scale natural image corpora, but they often fail on sparse and domain-specific scientific image data. We introduce Zenesis, a no-code interactive computer vision platform designed to reduce data readiness bottlenecks in scientific imaging workflows. Zenesis integrates lightweight multimodal adaptation for zero-shot inference on raw scientific data, human-in-the-loop refinement, and heuristic-based temporal enhancement. We validate our approach on Focused Ion Beam Scanning Electron Microscopy (FIB-SEM) datasets of catalyst-loaded membranes. Zenesis outperforms baselines, achieving an average accuracy of 0.947, Intersection over Union (IoU) of 0.858, and Dice score of 0.923 on amorphous catalyst samples; and 0.987 accuracy, 0.857 IoU, and 0.923 Dice on crystalline samples. These results represent a significant performance gain over conventional methods such as Otsu thresholding and standalone models like the Segment Anything Model (SAM). Zenesis enables effective image segmentation in domains where annotated datasets are limited, offering a scalable solution for scientific discovery.

Mukherjee, Shubhabrata↗
DOE OSTI2016

Fast automatic 3D liver segmentation based on a three-level AdaBoost-guided active shape model

Purpose: A robust, automatic, and rapid method for liver delineation is urgently needed for the diagnosis and treatment of liver disorders. Until now, the high variability in liver shape, local image artifacts, and the presence of tumors have complicated the development of automatic 3D liver segmentation. In this study, an automatic three-level AdaBoost-guided active shape model (ASM) is proposed for the segmentation of the liver based on enhanced computed tomography images in a robust and fast manner, with an emphasis on the detection of tumors. Methods: The AdaBoost voxel classifier and AdaBoost profile classifier were used to automatically guide three-level active shape modeling. In the first level of model initialization, fast automatic liver segmentation by an AdaBoost voxel classifier method is proposed. A shape model is then initialized by registration with the resulting rough segmentation. In the second level of active shape model fitting, a prior model based on the two-class AdaBoost profile classifier is proposed to identify the optimal surface. In the third level, a deformable simplex mesh with profile probability and curvature constraint as the external force is used to refine the shape fitting result. In total, three registration methods—3D similarity registration, probability atlas B-spline, and their proposed deformable closest point registration—are used to establish shape correspondence. Results: The proposed method was evaluated using three public challenge datasets: 3Dircadb1, SLIVER07, and Visceral Anatomy3. The results showed that our approach performs with promising efficiency, with an average of 35 s, and accuracy, with an average Dice similarity coefficient (DSC) of 0.94 ± 0.02, 0.96 ± 0.01, and 0.94 ± 0.02 for the 3Dircadb1, SLIVER07, and Anatomy3 training datasets, respectively. The DSC of the SLIVER07 testing and Anatomy3 unseen testing datasets were 0.964 and 0.933, respectively. Conclusions: The proposed automatic approach achieves robust, accurate, and fast liver segmentation for 3D CTce datasets. The AdaBoost voxel classifier can detect liver area quickly without errors and provides sufficient liver shape information for model initialization. The AdaBoost profile classifier achieves sufficient accuracy and greatly decreases segmentation time. These results show that the proposed segmentation method achieves a level of accuracy comparable to that of state-of-the-art automatic methods based on ASM.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Automated Energy-Dispersive X-ray Spectroscopy Analysis for Multi-Modal Few-Shot Learning

Scanning transmission electron microscopy (STEM) is a powerful tool that allows for the atomic-scale analysis of a materials’ structure, chemistry, and defect domains (Akers et al. 2021). The current generation of microscopes generate vast amounts of data, surpassing the limits of effective manual analysis traditionally performed by domain experts (Spurgeon et al. 2021). While recent strides in machine learning have significantly enhanced the processing of large and intricate datasets acquired through electron microscopy, the prevalent use of proprietary software packages for initial data collection poses a challenge. In many cases, these software packages act as a ‘black box’, constraining user functionality and hindering the output of data in a format that is conducive to seamless integration into machine learning models. This work addresses these challenges by adapting HyperSpy, an open-source Python library, for the analysis and quantification of raw energy dispersive spectroscopy (EDS) data acquired through STEM. The modified HyperSpy code successfully facilitates user-defined segmentation of the data, enabling the integration of atomic %, weight %, and raw EDS spectra for each segmented region into an existing few-shot machine learning model. While initial results reveal discrepancies in quantified atomic and weight percentages when compared to proprietary software, ongoing efforts aim to rectify this issue by refining the fit of the HyperSpy model to the EDS spectra. Overall, this research underscores the potential of open-source tools like HyperSpy to enhance the accessibility of analytical tools, fostering a transparent and user-friendly environment for seamlessly incorporating electron microscopy data into machine learning models.

36 MATERIALS SCIENCE↗
NASA NTRS1981

AgRISTARS: Foreign commodity production forecasting. The 1980 US/Canada wheat and barley exploratory experiment

The crop identification procedures used performed were for spring small grains and are conducive to automation. The performance of the machine processing techniques shows a significant improvement over previously evaluated technology; however, the crop calendars require additional development and refinements prior to integration into automated area estimation technology. The integrated technology is capable of producing accurate and consistent spring small grains proportion estimates. Barley proportion estimation technology was not satisfactorily evaluated because LANDSAT sample segment data was not available for high density barley of primary importance in foreign regions and the low density segments examined were not judged to give indicative or unequvocal results. Generally, the spring small grains technology is ready for evaluation in a pilot experiment focusing on sensitivity analysis to a variety of agricultural and meteorological conditions representative of the global environment.

Payne, R. W.↗
DOE OSTI2018

Thermal Analysis of Fermilab Mu2e Beamstop and Structural Analysis of Beamline Components

The Mu2e project at Fermilab National Accelerator Laboratory aims to observe the unique conversion of muons to electrons. The success or failure of the experiment to observe this conversion will further the understanding of the standard model of physics. Using the particle accelerator, protons will be accelerated and sent to the Mu2e experiment, which will separate the muons from the beam. The muons will then be observed to determine their momentum and the particle interactions occur. At the end of the Detector Solenoid, the internal components will need to absorb the remaining particles of the experiment using polymer absorbers. Because the internal structure of the beamline is in a vacuum, the heat transfer mechanisms that can disperse the energy generated by the particle absorption is limited to conduction and radiation. To determine the extent that the absorbers will heat up over one year of operation, a transient thermal finite element analysis has been performed on the Muon Beam Stop. The levels of energy absorption were adjusted to determine the thermal limit for the current design. Structural finite element analysis has also been performed to determine the safety factors of the Axial Coupler, which connect and move segments of the beamline. The safety factor of the trunnion of the Instrument Feed Through Bulk Head has also been determined for when it is supporting the Muon Beam Stop. The results of the analysis further refine the design of the beamline components prior to testing, fabrication, and installation.

Narug, Colin S.↗
DOE OSTI2019

BraggNet: integrating Bragg peaks using neural networks

Neutron crystallography offers enormous potential to complement structures from X-ray crystallography by clarifying the positions of low-Z elements, namely hydrogen. Macromolecular neutron crystallography, however, remains limited, in part owing to the challenge of integrating peak shapes from pulsed-source experiments. To advance existing software, this article demonstrates the use of machine learning to refine peak locations, predict peak shapes and yield more accurate integrated intensities when applied to whole data sets from a protein crystal. The artificial neural network, based on the U-Net architecture commonly used for image segmentation, is trained using about 100 000 simulated training peaks derived from strong peaks. After 100 training epochs (a round of training over the whole data set broken into smaller batches), training converges and achieves a Dice coefficient of around 65%, in contrast to just 15% for negative control data sets. Integrating whole peak sets using the neural network yields improved intensity statistics compared with other integration methods, including k-nearest neighbours. These results demonstrate, for the first time, that neural networks can learn peak shapes and be used to integrate Bragg peaks. In conclusion, it is expected that integration using neural networks can be further developed to increase the quality of neutron, electron and X-ray crystallography data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

AtomAI framework for deep learning analysis of image and spectroscopy data in electron and scanning probe microscopy

Over the past several decades, electron and scanning probe microscopes have become critical components of condensed matter physics, materials science and chemistry research. At the same time, the infrastructure for establishing a connection between microscopy observations and materials behaviour over a broader parameter space is lacking. In this work, we introduce AtomAI, an open-source software package bridging instrument-specific Python libraries, deep learning and simulation tools into a single ecosystem. AtomAI allows direct applications of deep neural networks for atomic and mesoscopic image segmentation converting image and spectroscopy data into class-based local descriptors for downstream tasks such as statistical and graph analysis. For atomically resolved imaging data, the output is types and positions of atomic species, with an option for subsequent refinement. AtomAI further allows the implementation of a broad range of image and spectrum analysis functions, including invariant variational autoencoders for disentangling structural factors of variation and im2spec type of encoder–decoder models for mapping structure–property relationships. Finally, our framework allows seamless connection to the first principles modelling with a Python interface on the inferred atomic positions.

36 MATERIALS SCIENCE↗