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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Accurate and scalable graph neural network force field and molecular dynamics with direct force architecture

Abstract Recently, machine learning (ML) has been used to address the computational cost that has been limiting ab initio molecular dynamics (AIMD). Here, we present GNNFF, a graph neural network framework to directly predict atomic forces from automatically extracted features of the local atomic environment that are translationally-invariant, but rotationally-covariant to the coordinate of the atoms. We demonstrate that GNNFF not only achieves high performance in terms of force prediction accuracy and computational speed on various materials systems, but also accurately predicts the forces of a large MD system after being trained on forces obtained from a smaller system. Finally, we use our framework to perform an MD simulation of Li 7 P 3 S 11 , a superionic conductor, and show that resulting Li diffusion coefficient is within 14% of that obtained directly from AIMD. The high performance exhibited by GNNFF can be easily generalized to study atomistic level dynamics of other material systems.

Chemistry↗
DOE OSTI2021

A review of machine learning in building load prediction

The surge of machine learning in recent years has been empowering engineer modeling in various fields. The decreasing hardware cost, increasing data accessibility, and advances of building automation system (BAS) allow the collection and storage of a significant amount of building operation data. The two facts provide great opportunities of applying machine learning to building energy systems modeling and analysis. There are a great number of research papers on this topic but there lacks a comprehensive and general review to summarize the current development, limitations, gaps and future trend. In this review paper series, machine learning techniques in building energy system modeling and analysis are reviewed under the organization and logic of the machine learning definition by Tom M. Mitchell: a computer program is said to learn from experience E with respect to some class of tasks T and performance measure P if its performance at tasks in T, as measured by P, improves with experience E. This paper is the first part of the review paper series, which focuses on building load prediction. First, the applications of building load prediction model (task T) are reviewed. Then, the modeling algorithms improving machine learning performance and accuracy (performance P) are reviewed. At the same time, the literature on the data perspective for modeling (experience E), including data engineering from sensors level to data level, pre-processing, feature extraction and selection, is reviewed. Finally, what is well-studied and what is lacking but with great potential are concluded; the gaps between present and future utilization of machine learning techniques are identified; the future trend and development are also predicted. The target readers of this paper are not only researchers from the building side who can get exposed to cutting edge machine learning tools, but also those from machine learning side who can understand the potential and challenge to apply machine learning in buildings.

Liang, Zhang↗
DOE OSTI2022

Selecting Post-Processing Schemes for Accurate Detection of Small Objects in Low-Resolution Wide-Area Aerial Imagery

In low-resolution wide-area aerial imagery, object detection algorithms are categorized as feature extraction and machine learning approaches, where the former often requires a post-processing scheme to reduce false detections and the latter demands multi-stage learning followed by post-processing. In this paper, we present an approach on how to select post-processing schemes for aerial object detection. We evaluated combinations of each of ten vehicle detection algorithms with any of seven post-processing schemes, where the best three schemes for each algorithm were determined using average F-score metric. The performance improvement is quantified using basic information retrieval metrics as well as the classification of events, activities and relationships (CLEAR) metrics. We also implemented a two-stage learning algorithm using a hundred-layer densely connected convolutional neural network for small object detection and evaluated its degree of improvement when combined with the various post-processing schemes. The highest average F-scores after post-processing are 0.902, 0.704 and 0.891 for the Tucson, Phoenix and online VEDAI datasets, respectively. The combined results prove that our enhanced three-stage post-processing scheme achieves a mean average precision (mAP) of 63.9% for feature extraction methods and 82.8% for the machine learning approach.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

PANTHER. Pattern ANalytics To support High-performance Exploitation and Reasoning.

Sandia has approached the analysis of big datasets with an integrated methodology that uses computer science, image processing, and human factors to exploit critical patterns and relationships in large datasets despite the variety and rapidity of information. The work is part of a three-year LDRD Grand Challenge called PANTHER (Pattern ANalytics To support High-performance Exploitation and Reasoning). To maximize data analysis capability, Sandia pursued scientific advances across three key technical domains: (1) geospatial-temporal feature extraction via image segmentation and classification; (2) geospatial-temporal analysis capabilities tailored to identify and process new signatures more efficiently; and (3) domain- relevant models of human perception and cognition informing the design of analytic systems. Our integrated results include advances in geographical information systems (GIS) in which we discover activity patterns in noisy, spatial-temporal datasets using geospatial-temporal semantic graphs. We employed computational geometry and machine learning to allow us to extract and predict spatial-temporal patterns and outliers from large aircraft and maritime trajectory datasets. We automatically extracted static and ephemeral features from real, noisy synthetic aperture radar imagery for ingestion into a geospatial-temporal semantic graph. We worked with analysts and investigated analytic workflows to (1) determine how experiential knowledge evolves and is deployed in high-demand, high-throughput visual search workflows, and (2) better understand visual search performance and attention. Through PANTHER, Sandia's fundamental rethinking of key aspects of geospatial data analysis permits the extraction of much richer information from large amounts of data. The project results enable analysts to examine mountains of historical and current data that would otherwise go untouched, while also gaining meaningful, measurable, and defensible insights into overlooked relationships and patterns. The capability is directly relevant to the nation's nonproliferation remote-sensing activities and has broad national security applications for military and intelligence- gathering organizations.

58 GEOSCIENCES↗
DOE OSTI2015

Attractor comparisons based on density

Recognizing a chaotic attractor can be seen as a problem in pattern recognition. Some feature vector must be extracted from the attractor and used to compare to other attractors. The field of machine learning has many methods for extracting feature vectors, including clustering methods, decision trees, support vector machines, and many others. In this work, feature vectors are created by representing the attractor as a density in phase space and creating polynomials based on this density. Density is useful in itself because it is a one dimensional function of phase space position, but representing an attractor as a density is also a way to reduce the size of a large data set before analyzing it with graph theory methods, which can be computationally intensive. The density computation in this paper is also fast to execute. In this paper, as a demonstration of the usefulness of density, the density is used directly to construct phase space polynomials for comparing attractors. Comparisons between attractors could be useful for tracking changes in an experiment when the underlying equations are too complicated for vector field modeling.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Automated detection of pulmonary nodules in PET/CT images: Ensemble false-positive reduction using a convolutional neural network technique

Purpose: Automated detection of solitary pulmonary nodules using positron emission tomography (PET) and computed tomography (CT) images shows good sensitivity; however, it is difficult to detect nodules in contact with normal organs, and additional efforts are needed so that the number of false positives (FPs) can be further reduced. In this paper, the authors propose an improved FP-reduction method for the detection of pulmonary nodules in PET/CT images by means of convolutional neural networks (CNNs). Methods: The overall scheme detects pulmonary nodules using both CT and PET images. In the CT images, a massive region is first detected using an active contour filter, which is a type of contrast enhancement filter that has a deformable kernel shape. Subsequently, high-uptake regions detected by the PET images are merged with the regions detected by the CT images. FP candidates are eliminated using an ensemble method; it consists of two feature extractions, one by shape/metabolic feature analysis and the other by a CNN, followed by a two-step classifier, one step being rule based and the other being based on support vector machines. Results: The authors evaluated the detection performance using 104 PET/CT images collected by a cancer-screening program. The sensitivity in detecting candidates at an initial stage was 97.2%, with 72.8 FPs/case. After performing the proposed FP-reduction method, the sensitivity of detection was 90.1%, with 4.9 FPs/case; the proposed method eliminated approximately half the FPs existing in the previous study. Conclusions: An improved FP-reduction scheme using CNN technique has been developed for the detection of pulmonary nodules in PET/CT images. The authors’ ensemble FP-reduction method eliminated 93% of the FPs; their proposed method using CNN technique eliminates approximately half the FPs existing in the previous study. These results indicate that their method may be useful in the computer-aided detection of pulmonary nodules using PET/CT images.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

ASDFL: An adaptive super‐pixel discriminative feature‐selective learning for vehicle matching

Abstract There are a large number of cameras in modern transportation system that capture numerous vehicle images continuously. Therefore, automatic analysis of these vehicle images is helpful for traffic flow management, criminal investigations and vehicle inspections. Vehicle matching, which aims to determine whether two input images depict an identical vehicle, is one of the core tasks in vehicle analysis. Recent relevant studies have focused on local feature extraction instead of global extraction, since local details can provide crucial cues to distinguish between cars. However, these methods do not select local features; that is, they do not assign weights to local features. Therefore, in this research, we systematically study the vehicle matching task, and present a novel annotation‐free local‐based deep learning method called Adaptive super‐pixel discriminative feature‐selective learning (ASDFL) to address this issue. In ASDFL, vehicle images are segmented into clusters of super‐pixels of similar size by considering the location and colour similarities of pixels without using any component‐level annotation. These super‐pixels are deemed to be the virtual components of vehicles. Moreover, a convolutional neural network is used to extract the deep features of these virtual components. Thereafter, an instance‐specific mask generation module driven by the extracted global features is enhanced to produce a mask to select the most distinctive virtual components of each vehicle image pair in the feature space. Finally, the vehicle matching task is accomplished by classifying the selected virtual component features of each imaged vehicle pair. Extensive experiments on two popular vehicle identification benchmarks demonstrate that our method is 1.57% and 0.8% more accurate than the previous baselines in a vehicle matching task on the VeRi and VehicleID datasets, respectively, which demonstrates the effectiveness of our method.

Qin, Rong↗
DOE OSTI2023

Automatic detection of cataclysmic variables from SDSS images

Abstract Investigating rare and new objects have always been an important direction in astronomy. Cataclysmic variables (CVs) are ideal and natural celestial bodies for studying the accretion process of semi-detached binaries with accretion processes. However, the sample size of CVs must increase because a lager gap exists between the observational and the theoretical expanding CVs. Astronomy has entered the big data era and can provide massive images containing CV candidates. CVs as a type of faint celestial objects, are highly challenging to be identified directly from images using automatic manners. Deep learning has rapidly developed in intelligent image processing and has been widely applied in some astronomical fields with excellent detection results. YOLOX, as the latest YOLO framework, is advantageous in detecting small and dark targets. This work proposes an improved YOLOX-based framework according to the characteristics of CVs and Sloan Digital Sky Survey (SDSS) photometric images to train and verify the model to realise CV detection. We use the Convolutional Block Attention Module to increase the number of output features with the feature extraction network and adjust the feature fusion network to obtain fused features. Accordingly, the loss function is modified. Experimental results demonstrate that the improved model produces satisfactory results, with average accuracy (mean average Precision at 0.5) of 92.0%, Precision of 92.9%, Recall of 94.3%, and $F1-score$ of 93.6% on the test set. The proposed method can efficiently achieve the identification of CVs in test samples and search for CV candidates in unlabeled images. The image data vastly outnumber the spectra in the SDSS-released data. With supplementary follow-up observations or spectra, the proposed model can help astronomers in seeking and detecting CVs in a new manner to ensure that a more extensive CV catalog can be built. The proposed model may also be applied to the detection of other kinds of celestial objects.

Astronomy & Astrophysics↗
DOE OSTI2015

SU-E-J-261: The Importance of Appropriate Image Preprocessing to Augment the Information of Radiomics Image Features

Purpose: To investigate how different image preprocessing techniques, their parameters, and the different boundary handling techniques can augment the information of features and improve feature’s differentiating capability. Methods: Twenty-seven NSCLC patients with a solid tumor volume and no visually obvious necrotic regions in the simulation CT images were identified. Fourteen of these patients had a necrotic region visible in their pre-treatment PET images (necrosis group), and thirteen had no visible necrotic region in the pre-treatment PET images (non-necrosis group). We investigated how image preprocessing can impact the ability of radiomics image features extracted from the CT to differentiate between two groups. It is expected the histogram in the necrosis group is more negatively skewed, and the uniformity from the necrosis group is less. Therefore, we analyzed two first order features, skewness and uniformity, on the image inside the GTV in the intensity range [−20HU, 180HU] under the combination of several image preprocessing techniques: (1) applying the isotropic Gaussian or anisotropic diffusion smoothing filter with a range of parameter(Gaussian smoothing: size=11, sigma=0:0.1:2.3; anisotropic smoothing: iteration=4, kappa=0:10:110); (2) applying the boundaryadapted Laplacian filter; and (3) applying the adaptive upper threshold for the intensity range. A 2-tailed T-test was used to evaluate the differentiating capability of CT features on pre-treatment PT necrosis. Result: Without any preprocessing, no differences in either skewness or uniformity were observed between two groups. After applying appropriate Gaussian filters (sigma>=1.3) or anisotropic filters(kappa >=60) with the adaptive upper threshold, skewness was significantly more negative in the necrosis group(p<0.05). By applying the boundary-adapted Laplacian filtering after the appropriate Gaussian filters (0.5 <=sigma<=1.1) or anisotropic filters(20<=kappa <=50), the uniformity was significantly lower in the necrosis group (p<0.05). Conclusion: Appropriate selection of image preprocessing techniques allows radiomics features to extract more useful information and thereby improve prediction models based on these features.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Chatter detection in simulated machining data: a simple refined approach to vibration data

Vibration monitoring is a critical aspect of assessing the health and performance of machinery and industrial processes. This study explores the application of machine learning techniques, specifically the Random Forest (RF) classification model, to predict and classify chatter—a detrimental self-excited vibration phenomenon—during machining operations. While sophisticated methods have been employed to address chatter, this research investigates the efficacy of a novel approach to an RF model. The study leverages simulated vibration data, bypassing resource-intensive real-world data collection, to develop a versatile chatter detection model applicable across diverse machining configurations. The feature extraction process combines time-series features and Fast Fourier Transform (FFT) data features, streamlining the model while addressing challenges posed by feature selection. By focusing on the RF model’s simplicity and efficiency, this research advances chatter detection techniques, offering a practical tool with improved generalizability, computational efficiency, and ease of interpretation. The study demonstrates that innovation can reside in simplicity, opening avenues for wider applicability and accelerated progress in the machining industry.

42 ENGINEERING↗
DOE OSTI2016

SU-D-207B-01: Radiomics Feature Reproducibility From Repeat CT Scans of Patients with Rectal Cancer

Purpose: To evaluate the reproducibility of radiomics features by repeating computed tomographic (CT) scans in rectal cancer. To choose stable radiomics features for rectal cancer. Methods: 40 rectal cancer patients were enrolled in this study, each of whom underwent two CT scans within average 8.7 days (5 days to 17 days), before any treatment was delivered. The rectal gross tumor volume (GTV) was distinguished and segmented by an experienced oncologist in both CTs. Totally, more than 2000 radiomics features were defined in this study, which were divided into four groups (I: GLCM, II: GLRLM III: Wavelet GLCM and IV: Wavelet GLRLM). For each group, five types of features were extracted (Max slice: features from the largest slice of target images, Max value: features from all slices of target images and choose the maximum value, Min value: minimum value of features for all slices, Average value: average value of features for all slices, Matrix sum: all slices of target images translate into GLCM and GLRLM matrices and superpose all matrices, then extract features from the superposed matrix). Meanwhile a LOG (Laplace of Gauss) filter with different parameters was applied to these images. Concordance correlation coefficients (CCC) and inter-class correlation coefficients (ICC) were calculated to assess the reproducibility. Results: 403 radiomics features were extracted from each type of patients’ medical images. Features of average type are the most reproducible. Different filters have little effect for radiomics features. For the average type features, 253 out of 403 features (62.8%) showed high reproducibility (ICC≥0.8), 133 out of 403 features (33.0%) showed medium reproducibility (0.8≥ICC≥0.5) and 17 out of 403 features (4.2%) showed low reproducibility (ICC≥0.5). Conclusion: The average type radiomics features are the most stable features in rectal cancer. Further analysis of these features of rectal cancer can be warranted for treatment monitoring and prognosis prediction.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

FTK: A Simplicial Spacetime Meshing Framework for Robust and Scalable Feature Tracking

In this work, we present the Feature Tracking Kit (FTK), a framework that simplifies, scales, and delivers various feature-tracking algorithms for scientific data. The key of FTK is our simplicial spacetime meshing scheme that generalizes both regular and unstructured spatial meshes to spacetime while tessellating spacetime mesh elements into simplices. The benefits of using simplicial spacetime meshes include (1) reducing ambiguity cases for feature extraction and tracking, (2) simplifying the handling of degeneracies using symbolic perturbations, and (3) enabling scalable and parallel processing. The use of simplicial spacetime meshing simplifies and improves the implementation of several feature-tracking algorithms for critical points, quantum vortices, and isosurfaces. As a software framework, FTK provides end users with VTK/ParaView filters, Python bindings, a command line interface, and programming interfaces for feature-tracking applications. We demonstrate use cases as well as scalability studies through both synthetic data and scientific applications including tokamak, fluid dynamics, and superconductivity simulations. We also conduct end-to-end performance studies on the Summit supercomputer. FTK is open sourced under the MIT license: https://github.com/hguo/ftk.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Binary classification of items of interest in a repeatable process

A system includes host and learning machines. Each machine has a processor in electrical communication with at least one sensor. Instructions for predicting a binary quality status of an item of interest during a repeatable process are recorded in memory. The binary quality status includes passing and failing binary classes. The learning machine receives signals from the at least one sensor and identifies candidate features. Features are extracted from the candidate features, each more predictive of the binary quality status. The extracted features are mapped to a dimensional space having a number of dimensions proportional to the number of extracted features. The dimensional space includes most of the passing class and excludes at least 90 percent of the failing class. Received signals are compared to the boundaries of the recorded dimensional space to predict, in real time, the binary quality status of a subsequent item of interest.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

What is the effect of LiDAR-derived DEM resolution on large-scale watershed model results?

This paper examines the effect of raster cell size on hydrographic feature extraction and hydrological modeling using LiDAR derived DEMs. LiDAR datasets for three experimental watersheds were converted to DEMs at various cell sizes. Watershed boundaries and stream networks were delineated from each DEM and were compared to reference data. Hydrological simulations were conducted and the outputs were compared. Smaller cell size DEMs consistently resulted in less difference between DEM-delineated features and reference data. However, minor differences been found between streamflow simulations resulted for a lumped watershed model run at daily simulations aggregated at an annual average. These findings indicate that while higher resolution DEM grids may result in more accurate representation of terrain characteristics, such variations do not necessarily improve watershed scale simulation modeling. Hence the additional expense of generating high resolution DEM's for the purpose of watershed modeling at daily or longer time steps may not be warranted.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2020

Detecting anomalous packets in network transfers: investigations using PCA, autoencoder and isolation forest in TCP

Large-scale scientific workflows rely heavily on high-performance file transfers. These transfers require strict quality parameters such as guaranteed bandwidth, no packet loss or data duplication. To have successful file transfers, methods such as predetermined thresholds and statistical analysis need to be done to determine abnormal patterns. Network administrators routinely monitor and analyze network data for diagnosing and alleviating these, making decisions based on their experience. However, as networks grow and become complex, monitoring large data files and quickly processing them, makes it improbable to identify errors and rectify these. Abnormal file transfers have been classified by simply setting alert thresholds, via tools such as PerfSonar and TCP statistics (Tstat). This paper investigates the feasibility of unsupervised feature extraction methods for identifying network anomaly patterns with three unsupervised classification methods—principal component analysis, autoencoder and isolation forest. Here, we collect file transfer statistics from two experiment sets—synthetic iPerf generated traffic and 1000 Genome workflow runs, with synthetically introduced anomalies. Our results show that while PCA and a simple autoencoder finds it difficult to detect clusters, the tree-variant isolation forest is able to identify anomalous packets by breaking down TCP traces into tree classes early.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Nondestructive Damage Detection of Concrete With Alkali-Silica Reactions Using Coda Wave and Anomaly Detection

An anomaly detection model for early damage detection for concrete structures undergoing alkali-silica reaction (ASR) is presented. It is difficult to detect ASR initiation and early damage without a reference expansion measurement. Coda waves, or the multiply scattered portion of ultrasonic waves, have been found to be indicative of small changes in complex material such as concrete. The relationship between concrete damage and relative velocity change and decorrelation of coda waves has been studied, but a generalized model which detects when damage occurs in a concrete structure is still lacking. The presented method uses features extracted from coda waves to detect early damage in concrete structures. The model uses unsupervised learning and only requires data from undamaged structures for training. During the training process, the reconstruction error of the training data is minimized. When the data collected from damaged concrete structures is used as an input of the model, it returns high reconstruction errors that indicate the occurrence of damage in the structures. The performance of the model is validated using experimental studies and has been shown to generalize across two different ASR specimens.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Detection of Grid-Signal Distortions Using the Spectral Correlation Function

This study proposes a novel method for signal detection and feature extraction based on the spectral correlation function, enabling improved characterization of grid-signal distortions. Our approach differs from existing treatments of signal distortion in its analysis of the varied spectral content of signals observed in real-world scenarios. The method we propose has state-of-the-art discriminative power that provides meaningful and understandable characterizations of various grid events and anomalies. In conclusion, to validate the approach, we use real world data from the Grid Event Signature Library, which is maintained jointly by Oak Ridge National Laboratory and Lawrence Livermore National Laboratory.

24 POWER TRANSMISSION AND DISTRIBUTION↗