Aryl triazole cages
The present disclosure concerns synthesis, anion binding features, liquid-liquid extraction of salts, and anti-corrosion character of aryl-triazole bicyclic macrocycles of Formula (I) and related compounds:
Flood, Amar H.↗
SEARCH · Engineering Papers
Results for “Feature Extraction”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Enhancing Unknown Waveform Detection by Learning Intra and Inter-domain Dependencies with Advanced Attention Fusion Mechanisms
Detection of unknown waveforms in mission-critical communications is a crucial area of interest for the Department of Energy (DoE). Traditional methods and recent deep learning-based approaches often assume that the training set includes all possible classes, which is impractical for detecting new waveforms. This limitation gives rise to the problem of open-set recognition (OSR), which involves correctly identifying known classes while detecting and rejecting unknown or unseen classes. To address this limitation, we propose a novel dual-domain complex-valued neural architecture that jointly processes time-domain and frequency-domain signal representations using transformer mechanisms. A transformer model is a deep learning architecture that uses self-attention mechanisms to process and learn relationships in sequential data. Our model employs a cosine similarity loss to extract domain-specific features and incorporates a transformer architecture in the latent space to weigh the importance of different features from the time and frequency domains. The transformer layer includes stacked self-attention and cross-attention modules to learn intra-domain and inter-domain dependencies, creating a more holistic signal representation. An attention-based fusion module intelligently combines the time and frequency-domain features using multi-head attention, enabling the network to learn the optimal feature for each domain in each input signal. Quantitative results demonstrate the impact of these architectural choices on overall performance, showing significant improvement after incorporating self and cross-attention modules and using complex attention fusion over simple weighted fusion. Our ongoing work will focus on addressing the limitations of threshold-based OSR methods by developing a novel generative framework that integrates a conditional diffusion probabilistic model (DPM). DPM is a generative framework that learns to synthesize complex data by reversing a gradual noising process using a neural network trained to denoise step-by-step. Our goal is to leverage the inherent strengths of DPMs for identifying unknown signals more robustly. One primary advantage of using a DPM is its ability to provide a more reliable anomaly score based on the model's reconstruction error, rather than relying solely on classifier confidence. Additionally, the iterative denoising process of DPMs makes this approach naturally resilient to low Signal-to-Noise Ratio (SNR) conditions, where traditional methods often fail. By implementing this generative framework, we aim to enhance the model's capability to accurately detect unknown waveforms and maintain performance in challenging environments.
99 - GENERAL AND MISCELLANEOUS↗
Climatological occurrences of hail and tornadoes associated with mesoscale convective systems in the United States
Hail and tornadoes are hazardous weather events responsible for significant property damage and economic loss worldwide. The most devastating occurrences of hail and tornadoes are commonly produced by supercells in the United States. However, these supercells may also grow upscale into mesoscale convective systems (MCSs) or be embedded within them. The relationship between hail and tornado occurrences with MCSs in the long-term climatology has not been thoroughly examined. In this study, radar features associated with MCSs are extracted from a 14-year MCS tracking database across the contiguous United States, and hazard reports are mapped to these MCS features. We investigate the characteristics of hail and tornadoes in relation to MCSs, considering seasonal and regional variabilities. On average, 8 %–17 % of hail events and 17 %–32 % of tornado events are associated with MCSs, depending on the criteria used to define MCSs. The highest total and MCS-associated hazard events occur from March to May, while the highest MCS-associated portion (23 % for hail and 45 % for tornadoes) is observed in winter (December–February) due to the dominance of MCSs caused by strong synoptic forcing. As hailstone size increases, the fraction associated with MCS decreases, but there is an increasing trend for tornado severity from EF0 to EF3 (Enhanced Fujita Scale). Violent tornadoes at EF4 and EF5 associated with MCSs were also observed, which are generated by supercells embedded within MCSs.
54 ENVIRONMENTAL SCIENCES↗
Decomposition of liquid-liquid extraction organic phase structure into critical and pre-peak contributions
Solution nanostructure induced by amphiphile self-association plays an important role in various chemical and physical processes, including liquid-liquid extraction (LLE). Small angle scattering techniques are an essential means of probing this structure, but, due to non-uniqueness of scattering patterns, their interpretation is not trivial. Here, in this study, we decompose small angle x-ray scattering (SAXS) patterns for a range of binary LLE organic phases into two components: Ornstein-Zernike and pre-peak contributions resulting from, respectively, critical concentration fluctuations and packing of the amphiphilic extractant molecules in the nonpolar aliphatic diluent. While we previously applied Ornstein-Zernike scattering models to similar organic phases, including the pre-peak explicitly in the fit allows us to measure weak fluctuations at high extractant concentration and simultaneously obtain information on the position and intensity of the correlation peak related to amphiphile packing. Scattering patterns and partial structure factors calculated from molecular dynamics simulations support this interpretation. We demonstrate how this minimal scattering model describes nanostructuring for a large number of extractant types over their entire extractant/diluent composition ranges, suggesting simple and universal behavior. The straightforward assignment of these structural contributions facilitates the comparison of these features between different classes of extractant molecules and will enable further studies of organic phase aggregation. Applicability to more complex, process-relevant organic phases is illustrated with post-contact organic phases containing significant quantities of extracted lanthanide nitrate salt, which we find are readily described by this model.
74 ATOMIC AND MOLECULAR PHYSICS↗
Machine learning framework for assessment of microbial factory performance
Metabolic models can estimate intrinsic product yields for microbial factories, but such frameworks struggle to predict cell performance (including product titer or rate) under suboptimal metabolism and complex bioprocess conditions. On the other hand, machine learning, complementary to metabolic modeling necessitates large amounts of data. Building such a database for metabolic engineering designs requires significant manpower and is prone to human errors and bias. We propose an approach to integrate data-driven methods with genome scale metabolic model for assessment of microbial bio-production (yield, titer and rate). Using engineered E. coli as an example, we manually extracted and curated a data set comprising about 1200 experimentally realized cell factories from ~100 papers. We furthermore augmented the key design features (e.g., genetic modifications and bioprocess variables) extracted from literature with additional features derived from running the genome-scale metabolic model iML1515 simulations with constraints that match the experimental data. Then, data augmentation and ensemble learning (e.g., support vector machines, gradient boosted trees, and neural networks in a stacked regressor model) are employed to alleviate the challenges of sparse, non-standardized, and incomplete data sets, while multiple correspondence analysis/principal component analysis are used to rank influential factors on bio-production. The hybrid framework demonstrates a reasonably high cross-validation accuracy for prediction of E.coli factory performance metrics under presumed bioprocess and pathway conditions (Pearson correlation coefficients between 0.8 and 0.93 on new data not seen by the model).
59 BASIC BIOLOGICAL SCIENCES↗
Particle filter-based modulation domain infrared targets tracking
Faced with problems of low contrast, poor SNR, and relatively complicated tracking environment, stable infrared target tracking is worth researching for its many potential applications. In this paper, instead of traditional target tracking in the pixel domain, we propose a sampling importance resampling (SIR) particle filter method with indirect velocity measurements to track infrared targets in the modulation domain. The dominant amplitude modulation (AM) features used for tracking is extracted by decomposing the input image using an 18-channel Gabor filter bank followed by the application of the dominant component analysis approach. The dominant AM modulation features provide a significant partial texture characteristic of the target which can be separated from background with better discrimination. To take advantage of observed kinematics, we utilize the augmented state vector with indirect velocity information via combining the measurements of velocity in adjacent frames to the SIR particle filter framework, which weakens weights of particles with bad velocity estimates but still having association with the cluttered background or other moving objects. A dynamic template update strategy is also provided to prevent the tracker from appearance model drift. Experiments indicate that the proposed method is effective for raising the tracking accuracy compared with other tracking methods.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Systematic feature design for cycle life prediction of lithium-ion batteries during formation
Optimization of the formation step in lithium-ion battery manufacturing is challenging due to limited physical understanding of solid-electrolyte interphase formation and the long testing time (∼100 days) for cells to reach the end of life. We propose a systematic feature-design framework that requires minimal domain knowledge for accurate cycle life prediction during formation. By only using two simple Q (V) features designed from our framework, extracted from formation data without any additional diagnostic cycles, we achieved an average of 9.87% error for cycle life prediction. Here, the physics-based investigation guided by the two designed features shows that the voltage ranges identified by our framework capture the effects of formation temperature and microscopic-particle resistance heterogeneity. By designing highly predictive, robust, and interpretable features, our approach can accelerate industrial battery formation research, leveraging the interplay between data-driven feature design and mechanistic understanding.
25 ENERGY STORAGE↗
TU-D-207B-05: Intra-Tumor Partitioning and Texture Analysis of DCE-MRI Identifies Relevant Tumor Subregions to Predict Early Pathological Response of Breast Cancer to Neoadjuvant Chemotherapy
Purpose: To predict early pathological response of breast cancer to neoadjuvant chemotherapy (NAC) based on quantitative, multi-region analysis of dynamic contrast enhancement magnetic resonance imaging (DCE-MRI). Methods: In this institution review board-approved study, 35 patients diagnosed with stage II/III breast cancer were retrospectively investigated using DCE-MR images acquired before and after the first cycle of NAC. First, principal component analysis (PCA) was used to reduce the dimensionality of the DCE-MRI data with a high-temporal resolution. We then partitioned the whole tumor into multiple subregions using k-means clustering based on the PCA-defined eigenmaps. Within each tumor subregion, we extracted four quantitative Haralick texture features based on the gray-level co-occurrence matrix (GLCM). The change in texture features in each tumor subregion between pre- and during-NAC was used to predict pathological complete response after NAC. Results: Three tumor subregions were identified through clustering, each with distinct enhancement characteristics. In univariate analysis, all imaging predictors except one extracted from the tumor subregion associated with fast wash-out were statistically significant (p< 0.05) after correcting for multiple testing, with area under the ROC curve or AUCs between 0.75 and 0.80. In multivariate analysis, the proposed imaging predictors achieved an AUC of 0.79 (p = 0.002) in leave-one-out cross validation. This improved upon conventional imaging predictors such as tumor volume (AUC=0.53) and texture features based on whole-tumor analysis (AUC=0.65). Conclusion: The heterogeneity of the tumor subregion associated with fast wash-out on DCE-MRI predicted early pathological response to neoadjuvant chemotherapy in breast cancer.
60 APPLIED LIFE SCIENCES↗
Selective and Chemical-Free Removal of Toxic Heavy Metal Cations from Water Using Shock Ion Extraction
Electrochemical methods are known to have attractive features and capabilities when used for ion separations and water purification. In this study, we developed a new process called shock ion extraction (shock IX) for selective and chemical-free removal of toxic heavy metals from water. Shock IX is a hybrid process that combines shock electrodialysis (shock ED) and ion exchange using an ion exchange resin wafer (IERW), and this method can be thought of functionally as an electrochemically assisted variation of traditional ion exchange. In particular, shock IX exhibits greater ion removal and selectivity for longer periods of time, compared to the use of ion exchange alone. Here, the use of an IERW in shock ED also increases multivalent ion selectivity, reduces energy consumption, and improves the hydrodynamics and scalability of the system.
54 ENVIRONMENTAL SCIENCES↗
Efficient machine-learning model for fast assessment of elastic properties of high-entropy alloys
We combined descriptor-based analytical models for stiffness-matrix and elastic-moduli with mean-field methods to accelerate assessment of technologically useful properties of high-entropy alloys, such as strength and ductility. Model training for elastic properties uses Sure-Independence Screening (SIS) and Sparsifying Operator (SO) method yielding an optimal analytical model, constructed with meaningful atomic features to predict target properties. Computationally inexpensive analytical descriptors were trained using a database of elastic properties determined from density functional theory for binary and ternary subsets of Nb-Mo-Ta-W-V refractory alloys. The optimal Elastic-SISSO models, extracted from an exponentially large feature space, give an extremely accurate prediction of target properties, similar to or better than other models, with some verified from existing experiments. Here we also show that electronegativity variance and elastic-moduli can directly predict trends in ductility and yield strength of refractory HEAs, and reveals promising alloy concentration regions.
36 MATERIALS SCIENCE↗
Neural Learning Based Blind Source Separation for Detection of Material Defects in Pulsed Thermography Images
In this paper, we introduce a neural learning-based approach to blind source separation for detection of material flaws in pulsed thermography (PT) images. This approach can be used to detect internal defects (pores) in metallic Additively Manufactured (AM) materials. Such defects occur in high-strength alloys produced with direct laser sintering AM method for nuclear energy applications. Pulsed thermal imaging system utilizes a high intensity flash lamp to rapidly heat surface of sample, a high sensitivity infrared camera to capture data of surface temperature variations. The data cube obtained with PT (stack of surface temperature images at different times) can be analyzed with image processing algorithms to detect material defects. Compared with conventional nondestructive evaluation (NDE) methods, such as digital radiography and ultrasonic testing, the PT pulsed infrared thermal detection technique has advantages of one-sided non-contact measurements, fast processing of large sample areas captured in one image. Detection of small material defects requires finding features in thermal images, which have signal contrast levels approaching sensitivity limit of IR camera. In this study, an optimized Neural Learning based Blind Source Separation (NLBSS) algorithm, including Principal Component Analysis (PCA), and Independent Component Analysis (ICA) is demonstrated to automatically extract principal temporal and spatial features of thermography frames to enhance flaw detection. By using the NLBSS algorithm, material internal defects can be automatically detected. Furthermore, this processing approach compensates for experimental thermal imaging artifacts, such as noise and uneven heating. By merging artificial intelligence with the photothermic, the NDE system detects internal calibrated defects of various sizes and depths in AM nuclear-grade metallic alloys.
Zhang, Xin↗
SU-E-J-98: Radiogenomics: Correspondence Between Imaging and Genetic Features Based On Clustering Analysis
Purpose: Radiogenomics aims to establish relationships between patient genotypes and imaging phenotypes. An open question remains on how best to integrate information from these distinct datasets. This work investigates if similarities in genetic features across patients correspond to similarities in PET-imaging features, assessed with various clustering algorithms. Methods: [{sup 18}F]FDG PET data was obtained for 26 NSCLC patients from a public database (TCIA). Tumors were contoured using an in-house segmentation algorithm combining gradient and region-growing techniques; resulting ROIs were used to extract 54 PET-based features. Corresponding genetic microarray data containing 48,778 elements were also obtained for each tumor. Given mismatch in feature sizes, two dimension reduction techniques were also applied to the genetic data: principle component analysis (PCA) and selective filtering of 25 NSCLC-associated genes-ofinterest (GOI). Gene datasets (full, PCA, and GOI) and PET feature datasets were independently clustered using K-means and hierarchical clustering using variable number of clusters (K). Jaccard Index (JI) was used to score similarity of cluster assignments across different datasets. Results: Patient clusters from imaging data showed poor similarity to clusters from gene datasets, regardless of clustering algorithms or number of clusters (JI{sub mean}= 0.3429±0.1623). Notably, we found clustering algorithms had different sensitivities to data reduction techniques. Using hierarchical clustering, the PCA dataset showed perfect cluster agreement to the full-gene set (JI =1) for all values of K, and the agreement between the GOI set and the full-gene set decreased as number of clusters increased (JI=0.9231 and 0.5769 for K=2 and 5, respectively). K-means clustering assignments were highly sensitive to data reduction and showed poor stability for different values of K (JI{sub range}: 0.2301–1). Conclusion: Using commonly-used clustering algorithms, we found poor agreement in patient characterization from genomic versus imaging data. Interpretation of radiogenomic associations was found to be dependent on clustering algorithms and sensitive to data reduction techniques.
60 APPLIED LIFE SCIENCES↗
Local curvature analysis for classifying breast tumors: Preliminary analysis in dedicated breast CT
Purpose: The purpose of this study is to measure the effectiveness of local curvature measures as novel image features for classifying breast tumors. Methods: A total of 119 breast lesions from 104 noncontrast dedicated breast computed tomography images of women were used in this study. Volumetric segmentation was done using a seed-based segmentation algorithm and then a triangulated surface was extracted from the resulting segmentation. Total, mean, and Gaussian curvatures were then computed. Normalized curvatures were used as classification features. In addition, traditional image features were also extracted and a forward feature selection scheme was used to select the optimal feature set. Logistic regression was used as a classifier and leave-one-out cross-validation was utilized to evaluate the classification performances of the features. The area under the receiver operating characteristic curve (AUC, area under curve) was used as a figure of merit. Results: Among curvature measures, the normalized total curvature (C{sub T}) showed the best classification performance (AUC of 0.74), while the others showed no classification power individually. Five traditional image features (two shape, two margin, and one texture descriptors) were selected via the feature selection scheme and its resulting classifier achieved an AUC of 0.83. Among those five features, the radial gradient index (RGI), which is a margin descriptor, showed the best classification performance (AUC of 0.73). A classifier combining RGI and C{sub T} yielded an AUC of 0.81, which showed similar performance (i.e., no statistically significant difference) to the classifier with the above five traditional image features. Additional comparisons in AUC values between classifiers using different combinations of traditional image features and C{sub T} were conducted. The results showed that C{sub T} was able to replace the other four image features for the classification task. Conclusions: The normalized curvature measure contains useful information in classifying breast tumors. Using this, one can reduce the number of features in a classifier, which may result in more robust classifiers for different datasets.
60 APPLIED LIFE SCIENCES↗
Topological Interpretability for Deep Learning
With the growing adoption of AI-based systems across everyday life, the need to understand their decision-making mechanisms is correspondingly increasing. The level at which we can trust the statistical inferences made from AI-based decision systems is an increasing concern, especially in high-risk systems such as criminal justice or medical diagnosis, where incorrect inferences may have tragic consequences. Despite their successes in providing solutions to problems involving real-world data, deep learning (DL) models cannot quantify the certainty of their predictions. These models are frequently quite confident, even when their solutions are incorrect. This work presents a method to infer prominent features in two DL classification models trained on clinical and non-clinical text by employing techniques from topological and geometric data analysis. We create a graph of a model's feature space and cluster the inputs into the graph's vertices by the similarity of features and prediction statistics. We then extract subgraphs demonstrating high-predictive accuracy for a given label. These subgraphs contain a wealth of information about features that the DL model has recognized as relevant to its decisions. We infer these features for a given label using a distance metric between probability measures, and demonstrate the stability of our method compared to the LIME and SHAP interpretability methods. This work establishes that we may gain insights into the decision mechanism of a DL model. This method allows us to ascertain if the model is making its decisions based on information germane to the problem or identifies extraneous patterns within the data.
Spannaus, Adam↗
Challenges and Promises of PET Radiomics
Radiomics describes the extraction of multiple, otherwise invisible, features from medical images that, with bioinformatic approaches, can be used to provide additional information that can predict underlying tumor biology and behavior.
62 RADIOLOGY AND NUCLEAR MEDICINE↗
TU-AB-BRA-10: Prognostic Value of Intra-Radiation Treatment FDG-PET and CT Imaging Features in Locally Advanced Head and Neck Cancer
Purpose: To predict response to radiation treatment using computational FDG-PET and CT images in locally advanced head and neck cancer (HNC). Methods: 68 patients with State III-IVB HNC treated with chemoradiation were included in this retrospective study. For each patient, we analyzed primary tumor and lymph nodes on PET and CT scans acquired both prior to and during radiation treatment, which led to 8 combinations of image datasets. From each image set, we extracted high-throughput, radiomic features of the following types: statistical, morphological, textural, histogram, and wavelet, resulting in a total of 437 features. We then performed unsupervised redundancy removal and stability test on these features. To avoid over-fitting, we trained a logistic regression model with simultaneous feature selection based on least absolute shrinkage and selection operator (LASSO). To objectively evaluate the prediction ability, we performed 5-fold cross validation (CV) with 50 random repeats of stratified bootstrapping. Feature selection and model training was solely conducted on the training set and independently validated on the holdout test set. Receiver operating characteristic (ROC) curve of the pooled Result and the area under the ROC curve (AUC) was calculated as figure of merit. Results: For predicting local-regional recurrence, our model built on pre-treatment PET of lymph nodes achieved the best performance (AUC=0.762) on 5-fold CV, which compared favorably with node volume and SUVmax (AUC=0.704 and 0.449, p<0.001). Wavelet coefficients turned out to be the most predictive features. Prediction of distant recurrence showed a similar trend, in which pre-treatment PET features of lymph nodes had the highest AUC of 0.705. Conclusion: The radiomics approach identified novel imaging features that are predictive to radiation treatment response. If prospectively validated in larger cohorts, they could aid in risk-adaptive treatment of HNC.
60 APPLIED LIFE SCIENCES↗
Method and system employing graphical electric load categorization to identify one of a plurality of different electric load types
A system for different electric loads includes sensors structured to sense voltage and current signals for each of the different electric loads; a hierarchical load feature database having a plurality of layers, with one of the layers including a plurality of different load categories; and a processor. The processor acquires voltage and current waveforms from the sensors for a corresponding one of the different electric loads; maps a voltage-current trajectory to a grid including a plurality of cells, each of which is assigned a binary value of zero or one; extracts a plurality of different features from the mapped grid of cells as a graphical signature of the corresponding one of the different electric loads; derives a category of the corresponding one of the different electric loads from the database; and identifies one of a plurality of different electric load types for the corresponding one of the different electric loads.
24 POWER TRANSMISSION AND DISTRIBUTION↗
The Evolution of Randomized Clinical Trial Designs to Assess Therapeutics in Alzheimer Disease
Importance The success of recent randomized clinical trials (RCTs) for Alzheimer disease (AD), particularly those focusing on anti-amyloid therapies, has been discussed at length. However, the evolution of RCT design features for AD that preceded this success remain underexplored. Objective To describe temporal changes in the features of RCT design for interventions in AD. Evidence Review PubMed, Scopus, and Web of Science databases were searched in January 2025 for phase 2 and 3 AD RCTs published between January 1992 and December 2024. RCTs that investigated an intervention for AD, with a placebo or standard-of-care control group, were included. Four assessors independently reviewed full-text articles to capture study characteristics. Main Outcomes and Measures The number of participants and the duration of RCTs as well as the target population, outcomes, and funding were extracted from published reports. These features were analyzed with respect to time using linear regression and χ 2 analyses. Results The study included 203 RCTs with 79 589 participants testing interventions in AD. From 1992 to 2024, the mean sample size increased by 464% for phase 2 RCTs (from 42 to 237), and 50% for phase 3 RCTs (from 632 to 951), while the mean trial duration increased by 188% (from 16 to 46 weeks) for phase 2, and 256% (from 20 to 71 weeks) for phase 3 RCTs. This longer duration of RCTs may be partially attributed by a greater share of disease-modifying rather than symptomatic treatments. Similarly, more recent trials required AD biomarker evidence for enrollment (from 1 of 36 [2.7%] before 2006 to 40 of 76 [52.6%] since 2019). A substantial difference in the type of therapeutics researched was observed, with anti-amyloid and anti-tau RCTs being more likely to be funded by the pharmaceutical industry compared with neurotransmitter or other RCTs (anti-amyloid or anti-tau, 68 of 71 [95.8%]; neurotransmitter, 52 of 69 [77.6%]; other, 33 of 52 [63.5%]). RCT transparency improved, with more frequent data accessibility statements, registered reports, and better reporting on race and ethnicity. Conclusions and Relevance This methodology research of AD RCTs highlights substantial changes in key features of AD clinical trials from 1992 to 2024. AD RCTs have become larger and longer, such that they are powered to detect smaller clinical differences. The increased sample sizes and duration should enable the detection of smaller and more slowly occurring outcomes, which may lead to successful RCTs of therapies with slower and more subtle efficacy.
General & Internal Medicine↗