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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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At least 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Computer-aided Veress needle guidance using endoscopic optical coherence tomography and convolutional neural networks

During laparoscopic surgery, the Veress needle is commonly used in pneumoperitoneum establishment. Precise placement of the Veress needle is still a challenge for the surgeon. In this study, a computer-aided endoscopic optical coherence tomography (OCT) system was developed to effectively and safely guide Veress needle insertion. This endoscopic system was tested by imaging subcutaneous fat, muscle, abdominal space, and the small intestine from swine samples to simulate the surgical process, including the situation with small intestine injury. Each tissue layer was visualized in OCT images with unique features and subsequently used to develop a system for automatic localization of the Veress needle tip by identifying tissue layers (or spaces) and estimating the needle-to-tissue distance. We used convolutional neural networks (CNNs) in automatic tissue classification and distance estimation. In conclusion, the average testing accuracy in tissue classification was 98.53 ± 0.39%, and the average testing relative error in distance estimation reached 4.42 ± 0.56% (36.09 ± 4.92 μm).

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2008

From the Big Bang to the Nobel Prize and on to James Webb Space Telescope

The Big Bang 13.7 billion years ago started the expansion of our piece of the universe, and portions of it stopped expanding and made stars, galaxies, planets, and people. I summarize the history of the universe, and explain how humans have learned about its size, its expansion, and its constituents. The COBE (Cosmic Background Explorer) mission measured the remnant heat radiation from the Big Bang, showed that its color (spectrum) matches the predictions perfectly, and discovered hot and cold spots in the radiation that reveal the primordial density variations that enabled us to exist. My current project, the James Webb Space Telescope (JWST), is the planned successor to the Hubble Space Telescope, and will extend its scientific discoveries to ever greater distances and ever closer to the Big Bang itself. Its infrared capabilities enable it to see inside dust clouds to study the formation of stars and planets, and it may reveal the atmospheric properties of planets around other stars. Planned for launch in 2013, it is an international project led by NASA along with the European and Canadian Space Agencies.

Mather, John C.↗
DOE OSTI2025

A quantitative risk assessment framework for fault reactivation in underground hydrogen storage: Coupled simulation and deep learning approach

Underground hydrogen storage (UHS) is emerging as a critical solution for large-scale energy storage. However, like all subsurface fluid injection activities, UHS poses the risk of injection-induced fault reactivation. Accurate risk assessment is essential to ensuring the safety and efficiency of UHS operations. This study presents the development of deep-learning surrogate models for fault reactivation prediction in UHS, trained on a comprehensive database of fully coupled fluid flow-geomechanics simulations. Our findings reveal that analytical models often yield unreliable estimates, with errors up to 54% in the allowable injection pressure, potentially leading to a 40% reduction in UHS operational capacity. The developed surrogate models were incorporated into a quantitative risk assessment (QRA) framework, enabling probabilistic evaluation of fault reactivation risk while accounting for uncertainties in the input variables. Site-specific features, such as horizontal stress gradients, fault’s dip and strike angles, and operational parameters like bottom-hole injection pressure and well-fault distance, were identified as the primary drivers of fault reactivation across various stress regimes. Whereas other hydraulic, geological, and poroelastic reservoir properties were found to have a secondary impact. Notably, we observed that the risk of fault reactivation for a critically oriented fault with a static friction coefficient greater than 0.55 remains below 10% in a normal faulting stress regime. However, the risk significantly increases as the stress regime transitions from normal to strike-slip and ultimately to reverse faulting conditions. These findings underscore the importance of rigorous site characterization and comprehensive QRA evaluations to optimize UHS performance and minimize geomechanical risks.

25 ENERGY STORAGE↗
NASA NTRS2014

Imaging Transitional Disks with TMT: Lessons Learned from the SEEDS Survey

TMT studies of the early phases of giant planet formation will build on studies carried out in this decade using 8-meter class telescopes. One such study is the Strategic Exploration of Exoplanets and Disks with Subaru transitional disk survey. We have found a wealth of indirect signatures of giant planet presence, including spiral arms, pericenter offsets of the outer disk from the star, and changes in disk color at the inner edge of the outer disk in intermediate-mass PMS star disks. T Tauri star transitional disks are less flamboyant, but are also dynamically colder: any spiral arms in these diskswill be more tightly wound. Imaging such features at the distance of the nearest star-forming regions requires higher angular resolution than achieved with HiCIAO+ AO188. Imaging such disks with extreme AO systems requires use of laser guide stars, and are infeasible with the extreme AO systems currently commissioning on 8-meter class telescopes. Similarly, the JWST and AFTAWFIRST coronagraphs being considered have inner working angles 0.2, and will occult the inner 28 atomic units of systems at d140pc, a region where both high-contrast imagery and ALMA data indicate that giant planets are located in transitional disks. However, studies of transitional disks associated with solar-mass stars and their planet complement are feasible with TMT using NFIRAOS.

star-forming regions↗
DOE OSTI2021

Mining and Validating Social Media Data for COVID-19–Related Human Behaviors Between January and July 2020: Infodemiology Study

Background: Health authorities can minimize the impact of an emergent infectious disease outbreak through effective and timely risk communication, which can build trust and adherence to subsequent behavioral messaging. Monitoring the psychological impacts of an outbreak, as well as public adherence to such messaging, is also important for minimizing long-term effects of an outbreak. Objective: We used social media data from Twitter to identify human behaviors relevant to COVID-19 transmission, as well as the perceived impacts of COVID-19 on individuals, as a first step toward real-time monitoring of public perceptions to inform public health communications. Methods: We developed a coding schema for 6 categories and 11 subcategories, which included both a wide number of behaviors as well codes focused on the impacts of the pandemic (eg, economic and mental health impacts). We used this to develop training data and develop supervised learning classifiers for classes with sufficient labels. Classifiers that performed adequately were applied to our remaining corpus, and temporal and geospatial trends were assessed. We compared the classified patterns to ground truth mobility data and actual COVID-19 confirmed cases to assess the signal achieved here. Results: We applied our labeling schema to approximately 7200 tweets. The worst-performing classifiers had F1 scores of only 0.18 to 0.28 when trying to identify tweets about monitoring symptoms and testing. Classifiers about social distancing, however, were much stronger, with F1 scores of 0.64 to 0.66. We applied the social distancing classifiers to over 228 million tweets. We showed temporal patterns consistent with real-world events, and we showed correlations of up to –0.5 between social distancing signals on Twitter and ground truth mobility throughout the United States. Conclusions: Behaviors discussed on Twitter are exceptionally varied. Twitter can provide useful information for parameterizing models that incorporate human behavior, as well as for informing public health communication strategies by describing awareness of and compliance with suggested behaviors.

60 APPLIED LIFE SCIENCES↗
NASA NTRS2023

A Blind Convolutional Deep Autoencoder for Spectral Unmixing of Hyperspectral Images Over Waterbodies

Harmful algal blooms have dangerous repercussions for biodiversity, the ecosystem, and public health. Automatic identification based on remote sensing hyperspectral image analysis provides a valuable mechanism for extracting the spectral signatures of harmful algal blooms and their respective percentage in a region of interest. This paper proposes a new model called a non-symmetrical autoencoder for spectral unmixing to perform endmember extraction and fractional abundance estimation. The model is assessed in benchmark datasets, such as Jasper Ridge and Samson. Additionally, a case study of the HSI2 image acquired by NASA over Lake Erie in 2017 is conducted for extracting optical water types. The results using the proposed model for the benchmark datasets improve unmixing performance, as indicated by the spectral angle distance compared to five baseline algorithms. Improved results were obtained for various metrics. In the Samson dataset, the proposed model outperformed other methods for water (0.060) and soil (0.025) endmember extraction. Moreover, the proposed method exhibited superior performance in terms of mean spectral angle distance compared to the other five baseline algorithms. The non-symmetrical autoencoder for the spectral unmixing approach achieved better results for abundance map estimation, with a root mean square error of 0.091 for water and 0.187 for soil, compared to the ground truth. For the Jasper Ridge dataset, the non-symmetrical autoencoder for the spectral unmixing model excelled in the tree (0.039) and road (0.068) endmember extraction and also demonstrated improved results for water abundance maps (0.1121). The proposed model can identify the presence of chlorophyll-a in waterbodies. Chlorophyll-a is an essential indicator of the presence of the different concentrations of macrophytes and cyanobacteria. The non-symmetrical autoencoder for spectral unmixing achieves a value of 0.307 for the spectral angle distance metric compared to a reference ground truth spectral signature of chlorophyll-a. The source code for the proposed model, as implemented in this manuscript, can be found at https://github.com/EstefaniaAlfaro/autoencoder_owt_spectral.git.

hyperspectral imaging↗
DOE OSTI2021

Deciphering enhancer sequence using thermodynamics-based models and convolutional neural networks

Abstract Deciphering the sequence-function relationship encoded in enhancers holds the key to interpreting non-coding variants and understanding mechanisms of transcriptomic variation. Several quantitative models exist for predicting enhancer function and underlying mechanisms; however, there has been no systematic comparison of these models characterizing their relative strengths and shortcomings. Here, we interrogated a rich data set of neuroectodermal enhancers in Drosophila, representing cis- and trans- sources of expression variation, with a suite of biophysical and machine learning models. We performed rigorous comparisons of thermodynamics-based models implementing different mechanisms of activation, repression and cooperativity. Moreover, we developed a convolutional neural network (CNN) model, called CoNSEPT, that learns enhancer ‘grammar’ in an unbiased manner. CoNSEPT is the first general-purpose CNN tool for predicting enhancer function in varying conditions, such as different cell types and experimental conditions, and we show that such complex models can suggest interpretable mechanisms. We found model-based evidence for mechanisms previously established for the studied system, including cooperative activation and short-range repression. The data also favored one hypothesized activation mechanism over another and suggested an intriguing role for a direct, distance-independent repression mechanism. Our modeling shows that while fundamentally different models can yield similar fits to data, they vary in their utility for mechanistic inference. CoNSEPT is freely available at: https://github.com/PayamDiba/CoNSEPT.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

PayamDiba/CoNSEPT

Deciphering the sequence-function relationship encoded in enhancers holds the key to interpreting non-coding variants and understanding mechanisms of transcriptomic variation. Several quantitative models exist for predicting enhancer function and underlying mechanisms; however, there has been no systematic comparison of these models characterizing their relative strengths and shortcomings. Here, we interrogated a rich data set of neuroectodermal enhancers in Drosophila, representing cis- and trans- sources of expression variation, with a suite of biophysical and machine learning models. We performed rigorous comparisons of thermodynamics-based models implementing different mechanisms of activation, repression and cooperativity. Moreover, we developed a convolutional neural network (CNN) model, called CoNSEPT, that learns enhancer ‘grammar’ in an unbiased manner. CoNSEPT is the first general-purpose CNN tool for predicting enhancer function in varying conditions, such as different cell types and experimental conditions, and we show that such complex models can suggest interpretable mechanisms. We found model-based evidence for mechanisms previously established for the studied system, including cooperative activation and short-range repression. The data also favored one hypothesized activation mechanism over another and suggested an intriguing role for a direct, distance-independent repression mechanism. Our modeling shows that while fundamentally different models can yield similar fits to data, they vary in their utility for mechanistic inference.

Dibaeinia, Payam↗
NASA NTRS2005

The Diversity of Martian Volcanic features as Seen in the MOC, THEMIS, and MOM Data Sets

This one-year project (which included one-year no-cost tension) focused on the evolution of the summit areas of Martian volcanoes. It extended the studies conducted under an earlier MDAP project (Grant NAG5-9576, Principal Investigator P. Mouginis- Mark). By using data collected from the Mars Orbiter Camera (MOC), Thermal Emission Imaging System (THEMIS), and the Mars Orbiter Laser Altimeter (MOLA) instruments, we tried to better understand the diversity of constructional volcanism on Mars, and hence further understand the eruption processes. By inspecting THEMIS and MOC data, we explored the following four questions: (1) Where might near-surface volatiles have been released at the summits of the Tharsis volcanoes? Is the trapping and subsequent remobilization of degassed volatiles [Scott and Wilson, 19991 adequate to produce eruptions responsible for extensive deposits such as the ones identified on Arsia Mons [Mouginis-Mark, 2002]? To answer this question, we investigated the diversity of eruption styles by studying the summit areas of Arsia, Pavonis and Ascraeus Montes. (2) What are the geomorphic characteristics of the valley system on Hecates Tholus, a volcano that we have previously proposed experienced explosive activity [Mouginis-Murk et al., 1982]? Our inspection of THEMIS data suggests that water release on the volcano took place over an extended period of time, suggesting that hydrothermal activity may have taken place here. (3) How similar are the collapse processes observed at Martian and terrestrial calderas? New THEMIS data provide a more complete view of the entire Olympus Mons caldera, thereby enabling the comparison with the collapse features at Masaya volcano, Nicaragua, to be investigated. (4) What can we learn about the emplacement of long lava flows in the lava plains of Eastern Tharsis? The result of this work provided a greater understanding of the temporal and spatial variations in the eruptive history of volcanoes on Mars, and the influence of the volatiles within the top few kilometers of the volcanic edifice. This relationship in turn pertains to the availability of volatiles (both juvenile magmatic volatiles and ground water contained within the near-surface rocks) and to magma supply rates at appreciable distances (tens to hundreds of kilometers) from the centers of volcanoes. Explosive volcanism on Mars, a major factor in the release of water at the surface, may have been driven not only by volatiles within the parental melt, but also by magma encountering water or ice at shallow depth within the volcano [Mouginis-Mark et al., 1982, 1988; Crown and Greeley, 1993; Robinson et al., 19931.

Mouginis-Mark, Peter J.↗
DOE OSTI2026

Data Summarization and Inference at Scale

This is the final report for the DOE ASCR grant SC-0022260, Data Summarization and Inference at Scale, PI: Alex Pothen, Purdue University. The goal of the project was to solve data-intensive and compute-intensive problems in the physical sciences, engineering, information science, data science, etc. by designing and implementing new algorithms that could work with a subset of the data. The four subgoals were: (a) The solution of problems where the data is too large to be stored in the memory of a computer. In this streaming model of computation, the data arrives as a stream of elements to the computer, each element is processed as it arrives, and a decision is made to discard the data or to store it; only a small subset of the data proportional to the size of the output solution is stored, and when all the data has been streamed, a solution to the problem is computed from the stored subset. (b) The use of machine learning methods to compute solutions to data-intensive problems. The use of GPUs is critical to obtain high performance on machine learning tasks, but their memory sizes are smaller relative to that of CPUs. For large-scale problems, the data is sampled many times, and small samples are used with repetition, for robustness, to compute solutions to inference tasks. This sampling reduces the memory required to solve the problem, but attention is needed to avoid slow convergence to the solutions, and reduced accuracy of inference. We propose submodular optimization, Large Language Models, and physics-informed neural networks to enable GPU computations here. (c) Modeling and visualization of high-dimensional data using interpretable features. Clinical proteomic data sets from immunology for the detection of cancer and other diseases are temporal and high-dimensional, and algorithms for visualizing these data sets using clinically interpretable features are lacking. We propose methods that compute distances based on the optimal transportation problem and graph edit distances to address this problem. We also propose the use of optimal transport-based distances, spatial statistics, and network structure to classify image data sets, We apply these algorithms to electron micrographs of the peripheral nervous system in the digestive tract. (d) The design of data-intensive algorithms on emerging architectures, specifically, noisy, intermediate-scale quantum (NISQ) devices. Quantum computers offer the possibility of exploring large solution spaces due to the principle of superposition, but current quantum computers are limited by few qubits, short coherence times due to noise, poor interconections among the qubits, etc. We propose the use of the divide and conquer paradigm to solve large-scale problems, wherein collections of small subproblems are solved on the quantum devices, and the solutions to the subproblems are integrated into a solution for the original problem on a classical computer.

97 MATHEMATICS AND COMPUTING↗
NASA NTRSDate not supplied

Using DIC for Long Slender Structures

High-strain composite deployable structures have been developed for systems such as solar arrays, camera masts or solar sailing propulsion elements. Composite booms in such applications are often flattened and then rolled into a small footprint for low-packaged volume and are then deployed in space. There is a need to obtain deformation for long, slender composite booms on earth through gravity offloading by suspending them vertically and applying distal end (tip) loads. Three-dimensional digital image correlation (3D-DIC), along with other measurement techniques, were used to obtain strain and displacement along the length of a 7.5 m subscale composite Triangular, Rollable, and Collapsible (TRAC) boom in preparation for full scale testing of a 30 m boom. However, incorporating 3D-DIC as a primary measurement tool on long, slender, high-aspect-ratio boom structures presents significant challenges. Challenges include small correlated area due to high aspect ratio, limited standoff distance due to size of test area, coordinate system alignment of multiple camera systems along the length of the boom, nodal mesh extraction for adequate test/analysis correlation, as well as measurement comparison between DIC and other instrumentation used such as fiber optic strain sensing (FOSS) and laser displacement tracking. The contents of the proposed paper will focus on techniques and methods for overcoming the previously mentioned challenges associated with applying 3D-DIC to long, slender boom structures. Results from subscale test along with lessons learned will be discussed.

Deployable Boom↗
DOE OSTI2024

Neural simulation-based inference of the neutron star equation of state directly from telescope spectra

Neutron stars provide a unique opportunity to study strongly interacting matter under extreme density conditions. The intricacies of matter inside neutron stars and their equation of state are not directly visible, but determine bulk properties, such as mass and radius, which affect the star's thermal X-ray emissions. However, the telescope spectra of these emissions are also affected by the stellar distance, hydrogen column, and effective surface temperature, which are not always well-constrained. Uncertainties on these nuisance parameters must be accounted for when making a robust estimation of the equation of state. In this study, we develop a novel methodology that, for the first time, can infer the full posterior distribution of both the equation of state and nuisance parameters directly from telescope observations. This method relies on the use of neural likelihood estimation, in which normalizing flows use samples of simulated telescope data to learn the likelihood of the neutron star spectra as a function of these parameters, coupled with Hamiltonian Monte Carlo methods to efficiently sample from the corresponding posterior distribution. Our approach surpasses the accuracy of previous methods, improves the interpretability of the results by providing access to the full posterior distribution, and naturally scales to a growing number of neutron star observations expected in the coming years.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2010

Orion Abort Flight Test

The purpose of NASA's Constellation project is to create the new generation of spacecraft for human flight to the International Space Station in low-earth orbit, the lunar surface, as well as for use in future deep-space exploration. One portion of the Constellation program was the development of the Orion crew exploration vehicle (CEV) to be used in spaceflight. The Orion spacecraft consists of a crew module, service module, space adapter and launch abort system. The crew module was designed to hold as many as six crew members. The Orion crew exploration vehicle is similar in design to the Apollo space capsules, although larger and more massive. The Flight Test Office is the responsible flight test organization for the launch abort system on the Orion crew exploration vehicle. The Flight Test Office originally proposed six tests that would demonstrate the use of the launch abort system. These flight tests were to be performed at the White Sands Missile Range in New Mexico and were similar in nature to the Apollo Little Joe II tests performed in the 1960s. The first flight test of the launch abort system was a pad abort (PA-1), that took place on 6 May 2010 at the White Sands Missile Range in New Mexico. Primary flight test objectives were to demonstrate the capability of the launch abort system to propel the crew module a safe distance away from a launch vehicle during a pad abort, to demonstrate the stability and control characteristics of the vehicle, and to determine the performance of the motors contained within the launch abort system. The focus of the PA-1 flight test was engineering development and data acquisition, not certification. In this presentation, a high level overview of the PA-1 vehicle is given, along with an overview of the Mobile Operations Facility and information on the White Sands tracking sites for radar & optics. Several lessons learned are presented, including detailed information on the lessons learned in the development of wind placards for flight. PA-1 flight data is shown, as well as a comparison of PA-1 flight data to nonlinear simulation Monte Carlo data.

Hayes, Peggy Sue↗
DOE OSTI2020

The PAU Survey: Photometric redshifts using transfer learning from simulations

In this paper, we introduce the DEEPZ deep learning photometric redshift (photo-z) code. As a test case, we apply the code to the PAU survey (PAUS) data in the COSMOS field. DEEPZ reduces the σ68 scatter statistic by 50 percent at iAB = 22.5 compared to existing algorithms. This improvement is achieved through various methods, including transfer learning from simulations where the training set consists of simulations as well as observations, which reduces the need for training data. The redshift probability distribution is estimated with a mixture density network (MDN), which produces accurate redshift distributions. Our code includes an autoencoder to reduce noise and extract features from the galaxy SEDs. It also benefits from combining multiple networks, which lowers the photo-z scatter by 10 percent. Furthermore, training with randomly constructed coadded fluxes adds information about individual exposures, reducing the impact of photometric outliers. In addition to opening up the route for higher redshift precision with narrow bands, these machine learning techniques can also be valuable for broad-band surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Progress in Constraining Nuclear Symmetry Energy Using Neutron Star Observables Since GW170817

The density dependence of nuclear symmetry energy is among the most uncertain parts of the Equation of State (EOS) of dense neutron-rich nuclear matter. It is currently poorly known especially at suprasaturation densities partially because of our poor knowledge about isovector nuclear interactions at short distances. Because of its broad impacts on many interesting issues, pinning down the density dependence of nuclear symmetry energy has been a longstanding and shared goal of both astrophysics and nuclear physics. New observational data of neutron stars including their masses, radii, and tidal deformations since GW170817 have helped improve our knowledge about nuclear symmetry energy, especially at high densities. Based on various model analyses of these new data by many people in the nuclear astrophysics community, while our brief review might be incomplete and biased unintentionally, we learned in particular the following: (1) The slope parameter L of nuclear symmetry energy at saturation density ρ0 of nuclear matter from 24 new analyses of neutron star observables was about L≈57.7±19 MeV at a 68% confidence level, consistent with its fiducial value from surveys of over 50 earlier analyses of both terrestrial and astrophysical data within error bars. (2) The curvature Ksym of nuclear symmetry energy at ρ0 from 16 new analyses of neutron star observables was about Ksym≈−107±88 MeV at a 68% confidence level, in very good agreement with the systematics of earlier analyses. (3) The magnitude of nuclear symmetry energy at 2ρ0, i.e., Esym(2ρ0)≈51±13 MeV at a 68% confidence level, was extracted from nine new analyses of neutron star observables, consistent with the results from earlier analyses of heavy-ion reactions and the latest predictions of the state-of-the-art nuclear many-body theories. (4) While the available data from canonical neutron stars did not provide tight constraints on nuclear symmetry energy at densities above about 2ρ0, the lower radius boundary R2.01=12.2 km from NICER’s very recent observation of PSR J0740+6620 of mass 2.08±0.07M⊙ and radius R=12.2–16.3 km at a 68% confidence level set a tight lower limit for nuclear symmetry energy at densities above 2ρ0. (5) Bayesian inferences of nuclear symmetry energy using models encapsulating a first-order hadron–quark phase transition from observables of canonical neutron stars indicated that the phase transition shifted appreciably both L and Ksym to higher values, but with larger uncertainties compared to analyses assuming no such phase transition. (6) The high-density behavior of nuclear symmetry energy significantly affected the minimum frequency necessary to rotationally support GW190814’s secondary component of mass (2.50–2.67) M⊙ as the fastest and most massive pulsar discovered so far. Overall, thanks to the hard work of many people in the astrophysics and nuclear physics community, new data of neutron star observations since the discovery of GW170817 have significantly enriched our knowledge about the symmetry energy of dense neutron-rich nuclear matter.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Fragme∩t: An Open‐Source Framework for Multiscale Quantum Chemistry Based on Fragmentation

Fragment-based quantum chemistry offers a means to circumvent the nonlinear computational scaling of conventional electronic structure calculations, by partitioning a large calculation into smaller subsystems then considering the many-body interactions between them. Variants of this approach have been used to parameterize classical force fields and machine learning potentials, applications that benefit from interoperability between quantum chemistry codes. However, there is a dearth of software that provides interoperability yet is purpose-built to handle the combinatorial complexity of fragment-based calculations. To fill this void we introduce “Fragme∩t”, an open-source software application that provides a tool for community validation of fragment-based methods, a platform for developing new approximations, and a framework for analyzing many-body interactions. Fragme∩t includes algorithms for automatic fragment generation and structure modification, and for distance- and energy-based screening of the requisite subsystems. Checkpointing, database management, and parallelization are handled internally and results are archived in a portable database. Interfaces to various quantum chemistry engines are easy to write and exist already for Q-Chem, PySCF, xTB, Orca, CP2K, MRCC, Psi4, NWChem, GAMESS, and MOPAC. Applications reported here demonstrate parallel efficiencies around 96% on more than 1000 processors but also showcase that the code can handle large-scale protein fragmentation using only workstation hardware, all with a codebase that is designed to be usable by non-experts. Fragme∩t conforms to modern software engineering best practices and is built upon well established technologies including Python, SQLite, and Ray. The source code is available under the Apache 2.0 license.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Examples of Mission-driven Data Science from Jefferson Lab and ACES

This presentation details mission-driven data science initiatives at Jefferson Lab and the Joint Institute for Advanced Computing on Environmental Studies (ACES). JLab, a U.S. Department of Energy Office of Science national laboratory, operates the Continuous Electron Beam Accelerator Facility (CEBAF), and is the lead institute for the new High Performance Data Facility (HPDF) Hub. The Joint Institute for ACES brings together interdisciplinary teams in health informatics, climate modeling, computer science, and physics to address environmental challenges, including flood modeling. The Hampton Roads region, particularly Norfolk and Virginia Beach, faces increasing flood risks, motivating the need for rapid, reliable, and risk-aware decision support. ACES’s flooding work has a focus on uncertainty quantification (UQ) and machine learning (ML) for coastal flood management. The work is motivated by the increasing vulnerability of communities such as Norfolk and Virginia Beach, Virginia, to frequent coastal flooding events, and the need for rapid, reliable decision support. The research develops computationally efficient ML surrogate models to forecast water levels and flooding risk. A central theme is the quantification and calibration of predictive uncertainty, especially for out-of-distribution (OOD) scenarios, using techniques such as Monte Carlo Dropout, Deep Ensembles, Gaussian Processes, and Deep Quantile Regression (DQR). The study demonstrates that distance-aware UQ is critical for reliable scientific AI, particularly in high-dimensional, safety-critical, and real-time applications.

McSpadden, Diana [Thomas Jefferson National Accele↗
DOE OSTI2024

Physics-Based Machine Learning Methods for U-235 Forensics Signatures

Signatures of low-intensity U-235 sources have been recently studied by utilizing a variety of machine learning (ML) classifiers using features derived from gamma spectral measurements collectedunder structured campaigns. Several ML classifiers, such as ensemble of tress and classification trees, revealed misleadingly-optimistic training error due to over-fitting, and furthermore,their performance is not directly relatable to the physical properties due to their data-driven, opaque designs. We present a regression-based ML method that first estimates the inverse distanceto the source and then utilizes a threshold to infer its presence, by representing the background as a source located at an infinite distance. For the inverse distance estimation, we study the ensembleof trees and Gaussian process regression methods, and a hyper parameter auto-tuning and selection method that employs five regression estimators. These methods avoid the over-fittingobserved in several ML classifiers, while providing the classification error nearly comparable to them based on independent test data. Their error is directly related to estimates of the inversephysical distance to source, and the precision of error determines the seperability property that determines the false alarm and missed detection rates. The property of monotonic decrease of thesource strength with increasing detector distance combined with Poisson distribution of measurements is utilized to analytically validate these methods by deriving the generalization equations ofunderlying regression methods.

Rao, Nageswara↗