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At least 217 records · Page 12

Deep Learning-Enabled MS/MS Spectrum Prediction Facilitates Automated Identification Of Novel Psychoactive Substances

The market for illicit drugs has been reshaped by the emergence of more than 1100 new psychoactive substances (NPS) over the past decade, posing a major challenge to the forensic and toxicological laboratories tasked with detecting and identifying them. Tandem mass spectrometry (MS/MS) is the primary method used to screen for NPS within seized materials or biological samples. The most contemporary workflows necessitate labor-intensive and expensive MS/MS reference standards, which may not be available for recently emerged NPS on the illicit market. Here, we present NPS-MS, a deep learning method capable of accurately predicting the MS/MS spectra of known and hypothesized NPS from their chemical structures alone. NPS-MS is trained by transfer learning from a generic MS/MS prediction model on a large data set of MS/MS spectra. We show that this approach enables a more accurate identification of NPS from experimentally acquired MS/MS spectra than any existing method. We demonstrate the application of NPS-MS to identify a novel derivative of phencyclidine (PCP) within an unknown powder seized in Denmark without the use of any reference standards. We anticipate that NPS-MS will allow forensic laboratories to identify more rapidly both known and newly emerging NPS. NPS-MS is available as a web server at https://nps-ms.ca/, which provides MS/MS spectra prediction capabilities for given NPS compounds. Additionally, it offers MS/MS spectra identification against a vast database comprising approximately 8.7 million predicted NPS compounds from DarkNPS and 24.5 million predicted ESI-QToF-MS/MS spectra for these compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Passband Signal Detection at the Edge

Algorithms for radio frequency (RF) spectrum awareness need to be compatible with edge hardware to be practical for many applications. We developed a signal detection and classification model for the ZCU111 RF System-on-a-Chip (RFSoC) that operates on the fast Fourier transform of passband RF data. The system can detect and classify multiple signals of interest and display the predictions in real-time. The model consists of a modified ConvNeXt backbone and YOLOv3 head to operate on the Deep Learning Processing Unit on the RFSoC. We gathered datasets for training and testing by using a software defined radio to transmit example signals of Wi-Fi 802.11 b/g, Wi-Fi 802.11 n, FM Radio, LTE and LTE-M. By leveraging multiple inputs on the RFSoC frontend, the datasets span up to 4 GHz of bandwidth. The models showed high performance in classification accuracy, center frequency error, bandwidth error, and detection accuracy for both single and multi-signal datasets.

42 ENGINEERING↗

Efficient GPU-Accelerated MultiSource Global Fit Pipeline for LISA Data Analysis

The large-scale analysis task of deciphering gravitational-wave signals in the LISA data stream will be difficult, requiring a large amount of computational resources and extensive development of computational methods. Its high dimensionality, multiple model types, and complicated noise profile require a global fit to all parameters and input models simultaneously. In this work, we detail our global fit algorithm, called “Erebor,” designed to accomplish this challenging task. It is capable of analyzing current state-of-the-art datasets and then growing into the future as more pieces of the pipeline are completed and added. We describe our pipeline strategy, the algorithmic setup, and the results from our analysis of the LDC2A Sangria dataset, which contains massive black hole binaries, compact galactic binaries, and a parametrized noise spectrum whose parameters are unknown to the user. The Erebor algorithm includes three unique and very useful contributions: GPU acceleration for enhanced computational efficiency; ensemble Markov Chain Monte Carlo (MCMC) sampling with multiple MCMC walkers per temperature for better mixing and parallelized sample creation; and special online updates to reversible-jump (or transdimensional) sampling distributions to ensure sampler mixing and accurate initial estimates for detectable sources in the data.We recover posterior distributions for all 15 (6) of the injected massive black hole binaries (MBHB) in the LDC2A training (hidden) dataset. We catalog ∼12000 galactic binaries (∼8000 as high confidence detections) for both the training and hidden datasets. All of the sources and their posterior distributions are provided in publicly available catalogs.

LISA↗

Model Residuals as Shields: A Two-Level Formulation to Defend Smart Grids From Poisoning Attacks

The advancement of smart grids presents both vast opportunities and heightened cybersecurity risks. Data-driven defense mechanisms, though designed as a shield against these threats, can fall prey to poisoning attacks. We delve into regression settings, underscoring the imperative to fortify defenses against a spectrum of poison ratios, notably those above 0.5—an issue scarcely addressed in prior studies. Recognizing the susceptibilities of smart grids and their manipulable sensors, we exploit the very intent of poisoning attacks, compromising model accuracy, as our defense mechanism. Our proposed two-level optimization framework discerns between poisoned and authentic data based on model residuals, outperforming or matching existing methods in 72% to 77% of precision and 75% to 80% of recalls across various poisoning attacks, poison ratios, and datasets. Once the authentic data are identified, the trained model is adaptable for a variety of applications. Comprehensive evaluations on different smart grid datasets, pitted against myriad poisoning schemes, validate our methodology’s edge over existing methods. Here, we also shed light on the implications of model misspecification originating from temporal auto-correlation, a common feature in Internet of Things and smart grid data.

Adversarial machine learning (ML)↗

Wave/current interaction model

The wave-current interaction for the application to remote sensing data via numerical simulations and data comparison is modelled. Using the field data of surface current shear, wind condition and ambient wave spectrum, the numerical simulations of directional wave spectrum evolution were used to interpret and to compare with the aircraft data from Radar Ocean Wave Spectrometer (ROWS) and Surface Contour Radar (SCR) across the front during Frontal Air Sea Interaction Experiment (FASINEX). The wave-ice interaction was inspired by the observation of large amplitude waves hundreds of kms inside the ice pack in the Weddell Sea, resulting in breakup of the ice pack. The developed analysis of processes includes the refraction of waves at the pack edge, the effects of pack compression on wave propagation, wave train stability and buckling stability in the ice pack. Sources of pack compression and interaction between wave momentum and pack compression are investigated. Viscous camping of propagating waves in the marginal ice zone are also studied. The analysis suggests an explanation for the change in wave dispersion observed from the ship and the sequence of processes that cause ice pack breakup, pressure ridge formation and the formation of open bands of water.

Liu, A. K.↗

Efficient Signal Processing in BOTDA: Utilizing PCA and PCA-Based Neural Networks for Temperature Monitoring

This work presents a comparative analysis of the various signal processing techniques used in the Brillouin gain spectrum (BGS) peak estimation. Traditional fitting methods such as Lorentzian curve fitting (LCF) are slow and less effective in noisy data. PCA-based methods were tested on the experimental data: A Euclidian distance-based approach, and a probabilistic deep neural network (PDNN) based approach, both using 5 principal components to represent a single BGS. Both methods significantly reduce computational time with respect to LCF, whereas PDNN offers uncertainty insights along with the parameter value. Measuring a range of temperatures, analyzing accuracy, and speed, it can be concluded that PCA trained PDNN outperforms other methods, and appears to be helpful in scenario where large datasets are generated.

Brillouin optical time domain analysis↗

Interpretable machine learning models classify minerals via spectroscopy

Developing methods to identify mineral species confidently and rapidly from Raman spectral analysis is critical to numerous fields. Traditionally, analysis relies on pattern matching the Raman spectrum of an unknown dataset with a supporting library of well-characterized spectral data, which may prove difficult for environmental samples that are poorly crystalline or phase mixtures. Here, we developed interpretable machine learning models that can classify uranium minerals by secondary oxyanion chemistry and other physicochemical properties based solely on Raman spectra. This new ML method produces a mineral profile of physical and chemical properties for an unknown sample and can rapidly classify or identify unknown minerals from Raman data, without the need for an exact pattern match in a spectral library. Training models are validated by 1. Strong correlation of high confidence model regions with published spectroscopic assignments and 2. Correct classification of a mineral not present in training data. Training data are from the Compendium of Uranium Raman and Infrared Experimental Spectra and available crystallographic information files within the open-source Smart Spectral Matching scientific framework. Physically meaningful classifier models can rapidly identify key structural and chemical information about unknown uranium minerals and the overall methodology is broadly applicable for mineral phases.

Machine learning↗

A New Era of Discovery: The 2023 Long-Range Plan for Nuclear Science (V.1.2)

Nuclear science is the investigation of how protons and neutrons are formed from elementary particles and how the forces between those particles produce both nuclei and the vast variety of nuclear phenomena that occur in the universe. It has evolved into a broad field that addresses profound scientific questions: Where does the mass of visible matter come from? How do stars ignite, live, and die? How do nuclei illuminate the search for new laws of nature? This science points the way to using nuclei to build new technologies that benefit society. The 2015 Nobel Prize in physics was shared by nuclear physicists Art McDonald and Takaaki Kajita for the discovery of neutrino oscillations, which confirmed that neutrinos have mass. Our progress on big questions like this one since 2015 has been remarkable owing to new experimental tools, theoretical breakthroughs, powerful computational techniques, and the talented people who make these innovations possible. Focusing on these new tools, the Facility for Rare Isotope Beams (FRIB) at Michigan State University is already producing exciting results on decays of never-before-produced isotopes a year after it was completed on time and on budget. The energy upgrade of the Continuous Electron Beam Accelerator Facility (CEBAF) at the Thomas Jefferson National Accelerator Facility (Jefferson Lab) was also completed on schedule and on budget—new data from this facility are revealing the spectrum, structure, and dynamics of protons, neutrons, nuclei, and mesons. On the theory front, we can now calculate the distribution of quarks inside the proton from first principles. The implementation of artificial intelligence (AI) and machine learning (ML) techniques has led to improved data analysis and increased efficiency in running experiments and theoretical calculations. The impact of nuclear science goes beyond expanding the frontiers of knowledge about matter in the universe. We simultaneously develop a STEM work force that advances the security, technology, health, and wealth of our nation. Some connections are obvious. Expert scientists trained to work with radioactive nuclei are in demand in nuclear security arenas and are highly sought after by various government agencies and private industries. Graduate students and postdoctoral fellows (postdocs) obtain extensive computational, modeling, and data science skills that are similarly in high demand. Less obvious but equally important is the connection between these trained scientists and success in other professions, including medicine, energy, and entrepreneurial pursuits. The workforce that enables discovery in nuclear science also makes breakthroughs in technologies with tremendous impact on the nation’s economic advancement.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Fatigue Crack and Porosity Measurement in Composite Materials by Thermographic and Ultrasonic Methods

Many nondestructive methods exist for the detection of localized material anomalies in an otherwise good composite structure. The problem arises when the material system as a whole has degraded during service or was improperly manufactured. Porosity and intra-ply microcracking are two such conditions that in unlined composite pressure vessels can be very troublesome to detect and when linked through the thickness can be critical to mission success. These leak paths may lead to loss of pressure/propellant, increased risk of explosion and possible cryo-pumping. Research sought nondestructive methods for quantifying porosity and microcracking in composite tankage. Both thermographic and resonance ultrasound methods have been utilized with artificial neural network and statistical approaches to analyze the data. Resonant ultrasound spectroscopy provides measurements, which are sensitive to fine details in the materials character, such as micro-cracking and porosity. Here, the higher frequency (shorter wavelength) components of the signal train provide more significant interaction with the defects causing the spectral characteristics to shift toward lower amplitudes at the higher frequencies. As the density of the defects increases more interactions occur and more drastic amplitude changes are observed. From a thermal perspective, the higher the defect density the lower the through thickness thermal diffusivity will be. Utilizing a point heat source, and thermographically recording the heat profile with time, diffusivity calculations can be made which in turn can be related to the relative quality of the material. Preliminary experiments to verify the measurable effect on the resonance spectrum of the ultrasonic data to detect microcracking and for porosity detection thermographically are presented. Methods involving supervised and unsupervised artificial neural networks as well as other clustering algorithms are developed for signal identification.

Walker, James L.↗

Extreme sparsification of physics-augmented neural networks for interpretable model discovery in mechanics

Data-driven constitutive modeling with neural networks has received increased interest in recent years due to its ability to easily incorporate physical and mechanistic constraints and to overcome the challenging and time-consuming task of formulating phenomenological constitutive laws that can accurately capture the observed material response. However, even though neural network-based constitutive laws have been shown to generalize proficiently, the generated representations are not easily interpretable due to their high number of trainable parameters. Sparse regression approaches exist that allow for obtaining interpretable expressions, but the user is tasked with creating a library of model forms which by construction limits their expressiveness to the functional forms provided in the libraries. Here, in this work, we propose to train regularized physics-augmented neural network-based constitutive models utilizing a smoothed version of $L^0$-regularization. This aims to maintain the trustworthiness inherited by the physical constraints, but also enables interpretability which has not been possible thus far on any type of machine learning-based constitutive model where model forms were not assumed a priori but were actually discovered. During the training process, the network simultaneously fits the training data and penalizes the number of active parameters, while also ensuring constitutive constraints such as thermodynamic consistency. We show that the method can reliably obtain interpretable and trustworthy constitutive models for compressible and incompressible hyperelasticity, yield functions, and hardening models for elastoplasticity, using synthetic and experimental data. This work aims to set a new paradigm for interpretable machine learning models in the broad area of solid mechanics where low and limited data is available along with prior knowledge of physical constraints that the learned maps need to obey. This paradigm can potentially be extended to a broader spectrum of scientific exploration.

Data-driven constitutive models↗

A neural network for the identification of measured helicopter noise

The results of a preliminary study of the components of a novel acoustic helicopter identification system are described. The identification system uses the relationship between the amplitudes of the first eight harmonics in the main rotor noise spectrum to distinguish between helicopter types. Two classification algorithms are tested; a statistically optimal Bayes classifier, and a neural network adaptive classifier. The performance of these classifiers is tested using measured noise of three helicopters. The statistical classifier can correctly identify the helicopter an average of 67 percent of the time, while the neural network is correct an average of 65 percent of the time. These results indicate the need for additional study of the envelope of harmonic amplitudes as a component of a helicopter identification system. Issues concerning the implementation of the neural network classifier, such as training time and structure of the network, are discussed.

Cabell, R. H.↗

Spectral analysis for automated exploration and sample acquisition

Future space exploration missions will rely heavily on the use of complex instrument data for determining the geologic, chemical, and elemental character of planetary surfaces. One important instrument is the imaging spectrometer, which collects complete images in multiple discrete wavelengths in the visible and infrared regions of the spectrum. Extensive computational effort is required to extract information from such high-dimensional data. A hierarchical classification scheme allows multispectral data to be analyzed for purposes of mineral classification while limiting the overall computational requirements. The hierarchical classifier exploits the tunability of a new type of imaging spectrometer which is based on an acousto-optic tunable filter. This spectrometer collects a complete image in each wavelength passband without spatial scanning. It may be programmed to scan through a range of wavelengths or to collect only specific bands for data analysis. Spectral classification activities employ artificial neural networks, trained to recognize a number of mineral classes. Analysis of the trained networks has proven useful in determining which subsets of spectral bands should be employed at each step of the hierarchical classifier. The network classifiers are capable of recognizing all mineral types which were included in the training set. In addition, the major components of many mineral mixtures can also be recognized. This capability may prove useful for a system designed to evaluate data in a strange environment where details of the mineral composition are not known in advance.

Eberlein, Susan↗

Administrative Report on Training Awards

During the tenure of this award, the recipient (David Harker) conducted areas of research which resulted in the award of a doctorate degree (August 1999) from the University of Wyoming. The primary science activity was investigation of silicate dust mineralogy in comets, particularly comet C/1995 O1 (Hale-Bopp). Determination of the dust mineralogy permits us to address an important astrophysical question of relevance to the origins and evolution of solar systems, "Do comets contain relic interstellar dust grains? Since, comets represent the frozen reservoirs of primitive proto-solar dust and ice, we can gain insight into the problem of understanding the formation of protoplanetesimals in the. early solar nebula. Mid-infrared spectrophotometry (7 - 14 micron, R approx. = 180 - 360) of Hale-Bopp was obtained with the NASA/Ames HIFOGS at four distinct epochs pre- and post- perihelion ion from 1996 October through 1997 June. These observations were conducted at the Wyoming Infrared Observatory and the NASA Infrared Telescope Facility, and were supported by funds from this training grant. The emission at mid-IR wavelengths in cometary comae arises from carbon grains, and small silicate grains which produce resonance features. Hale-Bopp had the strongest silicate feature observed from any comet to date. Theoretical calculations utilizing Mie Scattering Theory were employed to construct Synthetic cometary spectra to fit with the observed HIFOGS 10 microns spectral feature of Hale-Bopp. Our analysis suggests that the observed spectra can be modeled with the Hanner grain size distribution peaked at alpha((sub p) = 0.2 microns of fractal porous grains with porosity parameter D = 2.5. This model spectrum also fits photometry points in the 3 - 5 microns region. Comparison with the ISO SWS spectrum of Hale-Bopp obtained 1996 October reveals that the crystalline olivine grains must be at it temperature hotter than computed from Mie theory.

Woodward, Charles E.↗

Applying Space Technology to Enhance Control of an Artificial Arm

At the present time, myoelectric prostheses perform only one function of the hand: open and close with the thumb, index and middle finger coming together to grasp various shaped objects. To better understand the limitations of the current single-function prostheses and the needs of the individuals who use them, The Institute for Rehabilitation and Research (TIRR), sponsored by the National Institutes of Health (August 1992 - November 1994), surveyed approximately 2500 individuals with upper limb loss. When asked to identify specific features of their current electric prosthesis that needed improvement, the survey respondents overwhelmingly identified the lack of wrist and finger movement as well as poor control capability. Simply building a mechanism with individual finger and wrist motion is not enough. Individuals with upper limb loss tend to reject prostheses that require continuous visual monitoring and concentration to control. Robotics researchers at NASA's Johnson Space Center (JSC) and Rice University have made substantial progress in myoelectric teleoperation. A myoelectric teleoperation system translates signals generated by an able-bodied robot operator's muscles during hand motions into commands that drive a robot's hand through identical motions. Farry's early work in myoelectric teleoperation used variations over time in the myoelectric spectrum as inputs to neural networks to discriminate grasp types and thumb motions. The resulting schemes yielded up to 93% correct classification on thumb motions. More recently, Fernandez achieved 100% correct non-realtime classification of thumb abduction, extension, and flexion on the same myoelectric data. Fernandez used genetic programming to develop functions that discriminate between thumb motions using myoelectric signal parameters. Genetic programming (GP) is an evolutionary programming method where the computer can modify the discriminating functions' form to improve its performance, not just adjust numerical coefficients or weights. Although the function development may require much computational time and many training cases, the resulting discrimination functions can run in realtime on modest computers. These results suggest that myoelectric signals might be a feasible teleoperation medium, allowing an operator to use his or her own hand and arm as a master to intuitively control an anthropomorphic robot in a remote location such as outer space.

Atkins, Diane↗

Developing Mars-Based Clinical Scenarios for an Earth Independent Medical Operations (EIMO) – Based Decision Support Service

As crewed missions move beyond Low-Earth Orbit, pre-mission planning cannot fully buy down the medical risks of exploration-class missions. Martian missions, where increased hazards exist, (such as long-duration spaceflight, surface-level EVA operations, and communications delays) will require a paradigm shift in the structure of a medical system. An Earth-Independent Medical Operations-based Medical System (EIMO-MS) will need to optimize four critical domains to help provide medical care: utilization of Pre-Mission Planning, augmentation of Acute and Prolonged Medical Decision Making, automated tracking of Resource Management, and assistance in Task Load Balance. The ideal EIMO-MS will be able to accomplish this goal by having an interactive, adaptable interface that will be able to provide real-time medical services. It must respond based on the level of crewmember training, medical situation, and available medical and non-medical resources. To showcase the capabilities and requirements of such a sophisticated automated MS, a series of clinical scenarios of escalating complexity were developed with clinical and systems engineering input. These scenarios describe in clinical detail what a theoretical future medical system, enhanced with multiple information streams (such as a medical database, an AI-based Decision Support System, real-time monitoring, enhanced in-situ laboratory imaging, etc.) can achieve in conjunction with a trained and experienced crew. Scenarios are comprised of: a context section including objectives and applicable spaceflight environment, a highlighted assumptions section, a clinical narrative section, and a systems engineering activity diagram demonstrating the integrated Medical System (MS). The “swim lanes” of the activity diagram act as the logistical core of each scenario and show how the MS will interact with the crew, ground support, and other in-flight systems. The Design Reference Mission that is used for the scenarios is based on existing reference mission profiles [1] with a projected 30-sol stay on the Martian surface. Scenarios span the spectrum from planned evaluations, minor medical care, urgent care, surgical guidance, critical and expectant management, and behavioral health care. Mission complexity will exponentially increase during deep space and Mars exploration-class missions, and medical support for these missions will likewise need to increase in autonomy and adaptability. The integrated system that will support these missions will need to provide assistance in a variety of anticipated and unforeseen scenarios. These medical scenarios, guided by clinician input, are initial steps in crafting the requirements for an EIMO-based medical system. By working in a systems engineering framework, requirements and capabilities can be extracted and mapped while maintaining a clinical core.

Prashant Parmar↗

Quantitative Insight to Fission Gas Pores Distribution in Irradiated Annular U-10Zr Metallic Fuel Using Machine Learning

Metallic fuels, particularly U-10Zr and its performance in reactor irradiation conditions, have been thoroughly investigated and are a promising candidate for next-generation sodium-cooled fast spectrum nuclear reactors. Irradiation in reactors can lead to the formation of fission gas and increased pore formation which can significantly impact fuel performance. Due to the large number of pores and various phases formed in metallic fuel during irradiation, a quantitative description of fission gas pores as a function of irradiation conditions is not yet available, undermining the fidelity of fuel performance modeling to support fuel qualification. It has been difficult to clearly detect pore boundaries and distinguish matrix phases from fission gas pores using optical microscopy by using simple threshold methods working with low magnification images. The pre-trained deep learning model for fission gas pore detection was applied to ~10,260 high magnification scanning electron microscopy images. The model increased the accuracy of fission gas pore segmentation to obtain statistical features, which cannot be processed manually. A pre-trained decision tree model was used to classify pores as isolated or connected pores, providing new insight into the correlation between the movement of lanthanides, solid fission products, and the radial temperature gradient developed in fuel irradiation conditions. This paper emphasizes the potential that artificial intelligence-based machine learning models have to accelerate qualification and support nuclear fuel development.

36 MATERIALS SCIENCE↗

J-PLUS: Support vector machine applied to STAR-GALAXY-QSO classification

Context. In modern astronomy, machine learning has proved to be efficient and effective in mining big data from the newest telescopes. Aims. In this study, we construct a supervised machine-learning algorithm to classify the objects in the Javalambre Photometric Local Universe Survey first data release (J-PLUS DR1). Methods. The sample set is featured with 12-waveband photometry and labeled with spectrum-based catalogs, including Sloan Digital Sky Survey spectroscopic data, the Large Sky Area Multi-Object Fiber Spectroscopic Telescope, and VERONCAT – the Veron Catalog of Quasars & AGN. The performance of the classifier is presented with the applications of blind test validations based on RAdial Velocity Extension, the Kepler Input Catalog, the Two Micron All Sky Survey Redshift Survey, and the UV-bright Quasar Survey. A new algorithm was applied to constrain the potential extrapolation that could decrease the performance of the machine-learning classifier. Results. The accuracies of the classifier are 96.5% in the blind test and 97.0% in training cross-validation. The F1-scores for each class are presented to show the balance between the precision and the recall of the classifier. We also discuss different methods to constrain the potential extrapolation.

79 ASTRONOMY AND ASTROPHYSICS↗

Shuttle PRCS plume contamination analysis for Astro-2 mission

The Astro-2 mission scheduled for Jan. 1995 flight is co-manifested with the Spartan experiment. The Astro instrument array consists of several telescopes operating in the UV spectrum. To obtain the desired 300 observations with the telescope array in a shorter time than the Astro-1 mission, it will be necessary to use the primary reaction control system (PRCS) rather than just the Vernier reaction control system. The high mass flow rate of the PRCS engines cause considerable concern about contamination due to PRCS plume return flux. Performance of these instruments depends heavily on the environment they encounter. The ability of the optical system to detect a remote signal depends not only on the intensity of the incoming signal, but also on the ensuing transmission loss through the optical train of the instrument. Performance of these instruments is thus dependent on the properties of the optical surface and the medium through which it propagates. The on-orbit contamination environment will have a strong influence on the performance of these instruments. The finding of a two-month study of the molecular contamination environment of the Astro-2 instruments due to PRCS thruster plumes during the planned Astro-2 mission are summarized.

Wang, Francis C.↗