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At least 1,063 records · Page 59

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↗

Serum bile acid and unsaturated fatty acid profiles of non-alcoholic fatty liver disease in type 2 diabetic patients

The understanding of bile acid (BA) and unsaturated fatty acid (UFA) profiles, as well as their dysregulation, remains elusive in individuals with type 2 diabetes mellitus (T2DM) coexisting with non-alcoholic fatty liver disease (NAFLD). Investigating these metabolites could offer valuable insights into the pathophy-siology of NAFLD in T2DM. Our aim is to identify potential metabolite biomarkers capable of distinguishing between NAFLD and T2DM. A training model was developed involving 399 participants, comprising 113 healthy controls (HCs), 134 individuals with T2DM without NAFLD, and 152 individuals with T2DM and NAFLD. External validation encompassed 172 participants. NAFLD patients were divided based on liver fibrosis scores. The analytical approach employed univariate testing, orthogonal partial least squares-discriminant analysis, logistic regression, receiver operating characteristic curve analysis, and decision curve analysis to pinpoint and assess the diagnostic value of serum biomarkers. Compared to HCs, both T2DM and NAFLD groups exhibited diminished levels of specific BAs. In UFAs, particular acids exhibited a positive correlation with NAFLD risk in T2DM, while the ω-6:ω-3 UFA ratio demonstrated a negative correlation. Levels of α-linolenic acid and γ-linolenic acid were linked to significant liver fibrosis in NAFLD. The validation cohort substantiated the predictive efficacy of these biomarkers for assessing NAFLD risk in T2DM patients. This study underscores the connection between altered BA and UFA profiles and the presence of NAFLD in individuals with T2DM, proposing their potential as biomarkers in the pathogenesis of NAFLD.

60 APPLIED LIFE SCIENCES↗

Efficient and Reliable Power Takeoff for Ocean Wave Energy Harvesting

The project goal is to significantly improve the current ocean wave energy harvesting through innovative Power Take-off (PTO) design, advanced power electronics, and novel wave capture structures. The objective of the project is to design and demonstrate system-agnostic components for application across multiple MHK systems, and complete component designs, build scaled prototypes, and perform testing and analysis for metric validation of 25% increase in component rating/per unit cost and 50% reduction in failure rate. The major innovation of the PTO is the Mechanical Motion Rectifier (MMR) mechanism that rectifies the bi-directional oscillatory motion of the input from waves into a steady unidirectional rotation output to directly drive the electrical generator. Through this mechanism, the efficiency and the fatigue life of the PTO can be significantly improved to benefit the energy absorption and lifespan of the wave energy converters (WEC). During the period of performance, the component and system design are completed, the scaled prototypes are developed and performed testing. It is validated that the 25% increase in a component rating/per unit cost. The 50% reduction in failure rate is not directly validated by experiments, however, it can be explained qualitatively with analysis. Besides, 8 journal articles, 13 conference proceedings, 1 patent, 3 Master thesis and two Ph.D. dissertations are published based on the work related to this project. The list of all the publications can be found at the end of the project as an appendix. Over 30 students and postdocs were trained through this project. Three prototypes of 100W and 500W WECs and 10KW PTO were designed, built, and tested in ocean wave tank and using the NREL dynamometer. This project demonstrated 50-80% PTO efficiency, 90-98% power electronics efficiency, up to 66% capture width ratio in irregular waves, and 34% overall efficiency in regular waves.

16 TIDAL AND WAVE POWER↗

The role of stiffness in training and generalization of ResNets

Neural ordinary differential equations (NODEs) have recently regained popularity as large-depth limits of a large class of neural networks. In particular, residual neural networks (ResNets) are equivalent to an explicit Euler discretization of an underlying NODE, where the transition from one layer to the next is one time step of the discretization. The relationship between continuous and discrete neural networks has been of particular interest. Notably, analysis from the ordinary differential equation viewpoint can potentially lead to new insights for understanding the behavior of neural networks in general. In this work, we take inspiration from differential equations to define the concept of stiffness for a ResNet via the interpretation of a ResNet as the discretization of a NODE. Here, we then examine the effects of stiffness on the ability of a ResNet to generalize, via computational studies on example problems coming from climate and chemistry models. We find that penalizing stiffness does have a unique regularizing effect, but we see no benefit to penalizing stiffness over L 2 regularization (penalization of network parameter norms) in terms of predictive performance.

97 MATHEMATICS AND COMPUTING↗

Robustness of topological persistence in knowledge distillation for wearable sensor data

Topological data analysis (TDA) has shown great success in various applications involving wearable sensor data. However, there are difficulties in leveraging topological features in machine learning and wearable sensors because of the large time consumption and computational resources required to extract the features. To address this problem, knowledge distillation (KD) is utilized to generate a small model and accommodate topological features with persistence image (PI) representations from the raw time series data. Deploying topological knowledge in KD enables the student to achieve better performance compared to the one trained solely on raw time series data. However, it is not yet known if there are coherent characteristics for topological features in PI, which can aid in improving the performance during KD. In this paper, we investigate the suitability and challenges of utilizing topological features in KD for wearable sensor data, thereby contributing to the advancement of the field. Our study explores the impact of transferred topological features by comparing the Teacher-to-Student framework with Multiple Teachers-to-Student where teachers utilize both time series data and persistence images obtained by TDA as inputs. Additionally, we conduct a rigorous examination of topological knowledge effects by testing under various corruptions, knowledge types, and learning strategies in the context of human activity recognition tasks. Our analysis of topological features in KD presents the optimal strategy for incorporating these features. This study includes datasets of varying scales, window lengths, and activity classes, providing a comprehensive evaluation. Our results demonstrate that leveraging topological features in KD to enhance performance across databases.

97 MATHEMATICS AND COMPUTING↗

Ephemeral Learning - Augmenting Triggers with Online-Trained Normalizing Flows

The large data rates at the LHC require an online trigger system to select relevant collisions. Rather than compressing individual events, we propose to compress an entire data set at once. We use a normalizing flow as a deep generative model to learn the probability density of the data online. The events are then represented by the generative neural network and can be inspected offline for anomalies or used for other analysis purposes. We demonstrate our new approach for a toy model and a correlation-enhanced bump hunt.

97 MATHEMATICS AND COMPUTING↗

Inventory of Clean Energy Education and Workforce Programs in Connecticut's I-91 Corridor

This document reports on the findings of an inventory of the educational and workforce development resources in a four-county area on the I-91 corridor in Connecticut. The overarching goal of this exercise is to help the local workforce leaders in Bridgeport, Connecticut to optimize their training programs to support the county's clean energy transition. The inventory generally finds that Fairfield County, where Bridgeport is located, lacks adequate education and training programs compared to other surrounding counties with similar populations. More than half of Fairfield County's programs occur through high school or career technical education programs, suggesting that there are minimal opportunities for workers who are not currently high school students. Much of the existing focus within Fairfield County is on general construction or plumbing and electrical skills. There is room to expand by offering more programs focusing on energy efficiency and renewable energy skills. The document outlines some potential next steps and questions for consideration for the local workforce leaders in Bridgeport. Bridgeport is a city located within Fairfield County in southwestern Connecticut. It is the largest city in Connecticut with an estimated population of 150,000. Through the Department of Energy-funded Communities LEAP program, NREL conducted an analysis of existing education and workforce development (EWD) programs located in Fairfield County that align with (or could support) the worker pipeline for occupations related to building energy efficiency (EE), renewable energy (RE), and clean energy manufacturing. The analysis also looked at EWD offerings in other counties in Connecticut as a point of comparison.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Physics-guided dual implicit neural representations for source separation

Significant challenges exist in efficient data analysis of most advanced experimental and observational techniques because the collected signals often include unwanted contributions, such as background and signal distortions, that can obscure the physically relevant information of interest. To address this, we have developed a self-supervised machine-learning approach for source separation using a dual implicit neural representation framework that jointly trains two neural networks: one for approximating distortions of the physical signal of interest and the other for learning the effective background contribution. Our method learns directly from the raw data by minimizing a reconstruction-based loss function without requiring labeled data or pre-defined dictionaries. We demonstrate the effectiveness of our framework by considering a challenging case study involving large-scale simulated, as well as experimental, momentum-energy-dependent inelastic neutron scattering data in a four-dimensional parameter space, characterized by heterogeneous background contributions and unknown distortions to the target signal. The method is found to successfully separate physically meaningful signals from a complex or structured background even when the signal characteristics vary across all four dimensions of the parameter space. An analytical approach that informs the choice of the regularization parameter is presented. Our method offers a versatile framework for addressing source separation problems across diverse domains, ranging from superimposed signals in astronomical measurements to structural features in biomedical image reconstructions.

47 OTHER INSTRUMENTATION↗

Evaluating the impact of wildfire smoke on solar photovoltaic production

There are growing needs to understand how extreme weather events impact the electrical grid. Renewable energy sources such as solar photovoltaics are expanding in use to help sustainably meet electricity demands. Wildfires and, notably, the widespread smoke resulting from them, are one such extreme event that can impair the performance of solar photovoltaics. However, isolating the impact that smoke has on photovoltaic energy production, separate from ambient conditions, can be difficult. In this work, we seek to understand and quantify the impacts of wildfire smoke on solar photovoltaic production within the Western United States. Our analysis focuses on the construction of a random forest regression model to predict overall solar photovoltaic production. The model is used to separate and quantify the impacts of wildfire smoke in particular. To do so, we fuse historical weather, solar photovoltaic energy production, and PM2.5 particulate matter (primary smoke pollutant) data to train and test our model. The additional weather data allows us to capture interactions between wildfire smoke and other ambient conditions, as well as to create a more powerful predictive model capable of better quantifying the impacts of wildfire smoke on its own. We find that solar PV energy production decreases 8.3% on average during high smoke days at PV sites as compared to similar conditions without smoke present. Finally, this work allows us to improve our understanding of the potential impact on photovoltaic-based energy production estimates due to wildfire events and can help inform grid and operational planning as solar photovoltaic penetration levels continue to grow.

14 SOLAR ENERGY↗

Data-driven Whitney forms for structure-preserving control volume analysis

Control volume analysis models physics via the exchange of generalized fluxes between subdomains. Here, we introduce a scientific machine learning framework adopting a partition of unity architecture to identify physically-relevant control volumes, with generalized fluxes between subdomains encoded via Whitney forms. The approach provides a differentiable parameterization of geometry which may be trained in an end-to-end fashion to extract reduced models from full field data while exactly preserving physics. The architecture admits a data-driven finite element exterior calculus allowing discovery of mixed finite element spaces with closed form quadrature rules. An equivalence between Whitney forms and graph networks reveals that the geometric problem of control volume learning is equivalent to an unsupervised graph discovery problem. The framework is developed for manifolds in arbitrary dimension, with examples provided for H(div) problems in $\mathbb{R}$ establishing convergence and structure preservation properties. Finally, we consider a lithium-ion battery problem where we discover a reduced finite element space encoding transport pathways from high-fidelity microstructure resolved simulations. The approach reduces the 5.89M finite element simulation to 136 elements while reproducing pressure to under 0.1% error and preserving conservation.

97 MATHEMATICS AND COMPUTING↗

A Machine Learning Model for Predicting Composition of Catalytic Coprocessing Products from Molecular Beam Mass Spectra

Demand for the development of an automated and integrated refining process for biofuels has increased in recent years due to the lack of generalized process inspection tools. In bio-oil upgrading processes, all process variables are maintained based on the offline specification of intermediates and products. A lack of real-time product specifications in batch-wise monitoring can cause process failure and wasted resources. Therefore, there is a need for a fast and accurate intermediates/product specification tool that can be used for real-time specification to reduce waste and mitigate the risk of process failure. Here, to address this gap, we developed a machine learning (ML) model for predicting speciated bio-oil composition, including paraffin, iso-paraffins, olefins, naphthene, and aromatics. The model is trained using the mass spectra from upgraded products collected in the vapor phase before condensation and predicts the composition of the condensed product. Training ML models using raw mass spectra is challenging due to numerous overlapped peaks originating from different parent compounds. With this in mind, we propose a protocol that (i) transforms raw mass spectra to chemistry-inspired predefined features and (ii) trains decision tree-based models using these features. Our results show that the random forest model was robust against overfitting and had the highest accuracy compared to other models. Moreover, a stochastic ablation method determined the eight most significant features while maximizing the accuracy. Our protocol facilitates real-time compositional analysis of upgraded bio-oils and thus real-time process monitoring. Additionally, this protocol enables the rational design of efficient catalysts and the determination of optimal process conditions.

09 BIOMASS FUELS↗

Learning continuous models for continuous physics

Abstract Dynamical systems that evolve continuously over time are ubiquitous throughout science and engineering. Machine learning (ML) provides data-driven approaches to model and predict the dynamics of such systems. A core issue with this approach is that ML models are typically trained on discrete data, using ML methodologies that are not aware of underlying continuity properties. This results in models that often do not capture any underlying continuous dynamics—either of the system of interest, or indeed of any related system. To address this challenge, we develop a convergence test based on numerical analysis theory. Our test verifies whether a model has learned a function that accurately approximates an underlying continuous dynamics. Models that fail this test fail to capture relevant dynamics, rendering them of limited utility for many scientific prediction tasks; while models that pass this test enable both better interpolation and better extrapolation in multiple ways. Our results illustrate how principled numerical analysis methods can be coupled with existing ML training/testing methodologies to validate models for science and engineering applications.

97 MATHEMATICS AND COMPUTING↗

Reweighting configurations generated by transferable, machine learned models for protein sidechain backmapping

Multiscale modeling requires the linking of models at different levels of detail, with the goal of gaining accelerations from lower fidelity models while recovering fine details from higher resolution models. Communication across resolutions is particularly important in modeling soft matter, where tight couplings exist between molecular-level details and mesoscale structures. While multiscale modeling of biomolecules has become a critical component in exploring their structure and self-assembly, backmapping from coarse-grained to fine-grained, or atomistic, representations presents a challenge, despite recent advances through machine learning. A major hurdle, especially for strategies utilizing machine learning, is that backmappings can only approximately recover the atomistic ensemble of interest. We demonstrate conditions for which backmapped configurations may be reweighted to exactly recover the desired atomistic ensemble. By training separate decoding models for each sidechain type, we develop an algorithm based on normalizing flows and geometric algebra attention to autoregressively propose backmapped configurations for any protein sequence. Critical for reweighting with modern protein force fields, our trained models include all hydrogen atoms in the backmapping and make probabilities associated with atomistic configurations directly accessible. We also demonstrate, however, that reweighting is extremely challenging despite state-of-the-art performance on recently developed metrics and generation of configurations with low energies in atomistic protein force fields. Through detailed analysis of configurational weights, we show that machine-learned backmappings must not only generate configurations with reasonable energies, but also correctly assign relative probabilities under the generative model. These are broadly important considerations in generative modeling of atomistic molecular configurations.

Monroe, Jacob I. [Univ. of Arkansas, Fayetteville,↗

Shifting Left for Machine Learning: An Empirical Study of Security Weaknesses in Supervised Learning-based Projects

Context: Supervised learning-based projects (SLPs), i.e., software projects that use supervised learning algorithms, such as decision trees are useful for performing classification-related tasks. Yet, security weaknesses, such as the use of hard-coded passwords in SLPs, can make SLPs susceptible to security attacks. A characterization of security weaknesses in SLPs can help practitioners understand the security weaknesses that are frequent in SLPs and adopt adequate mitigation strategies. Objective: The goal of this paper is to help practitioners se-curely develop supervised learning-based projects by conducting an empirical study of security weaknesses in supervised learning-based projects. Methodology: We conduct an empirical study by quantifying the frequency of security weaknesses in 278 open source SLPs. Results: We identify 22 types of security weaknesses that occur in SLPs. We observe ‘use of potentially dangerous function’ to be the most frequently occurring security weakness in SLPs. Of the identified 3,964 security weaknesses, 23.79 % and 40.49 % respectively, appear for source code files used to train and test models. We also observe evidence of co-location, e.g., instances of command injection co-locates with instances of potentially dangerous function. Conclusion: Based on our findings, we advocate for a shift left approach for SLP development with security-focused code reviews, and application of security static analysis.

Bhuiyan, Farzana Ahamed↗

Surrogate Modeling of Nonlinear Dynamic Systems: A Comparative Study

Surrogate models play a vital role in overcoming the computational challenge in designing and analyzing nonlinear dynamic systems, especially in the presence of uncertainty. This paper presents a comparative study of different surrogate modeling techniques for nonlinear dynamic systems. Four surrogate modeling methods, namely, Gaussian process (GP) regression, a long short-term memory (LSTM) network, a convolutional neural network (CNN) with LSTM (CNN-LSTM), and a CNN with bidirectional LSTM (CNN-BLSTM), are studied and compared. All these model types can predict the future behavior of dynamic systems over long periods based on training data from relatively short periods. The multi-dimensional inputs of surrogate models are organized in a nonlinear autoregressive exogenous model (NARX) scheme to enable recursive prediction over long periods, where current predictions replace inputs from the previous time window. Three numerical examples, including one mathematical example and two nonlinear engineering analysis models, are used to compare the performance of the four surrogate modeling techniques. The results show that the GP-NARX surrogate model tends to have more stable performance than the other three deep learning (DL)-based methods for the three particular examples studied. The tuning effort of GP-NARX is also much lower than its deep learning-based counterparts.

42 ENGINEERING↗

AI in Science Communication

Generative AI has brought innovations across multiple fields, offering great tools for enhanced communication and efficiency. This project focused on developing a custom AI chatbot using OpenAI's Chat GPT (GPT-4o) to support the Fermilab communications team. An analysis identified Chat GPT as the optimal choice, leading to the adoption of its team version and the implementation of a real-time JSON schema for website scanning. Four distinct personas were created to tailor responses to specific audiences, and Fermilab's published content was uploaded to ensure tone consistency. The training involved iterative prompt trials, resulting in a responsive and effective communication assistant. Initial evaluations indicate that the custom GPT shows promise.

Valle, Diego↗

Facial Named Entity Recognition by Attention-Based Graph Convolutional Neural Network

In the realm of facial recognition and analysis, the ability to accurately cluster large datasets of facial images stands as a cornerstone for various applications, ranging from security surveillance to user biometric identification. This project evolves a novel approach to facial data clustering by embedding facial images into a high-dimensional vector space using an advanced embedding model trained on separate data and assumes a graph-like structure on the high-dimensional vectors. We find our method works significantly better than common shallow methods.

97 MATHEMATICS AND COMPUTING↗

Integrating Carbon Capture, Utilization, & Sequestration into Chemical Pulp Mills

The U.S. pulp and paper industry presents a unique and largely untapped opportunity for large- scale carbon dioxide removal (CDR). Unlike most industrial sectors, pulp mills rely heavily on biomass, meaning that much of their carbon emissions originate from atmospheric CO₂ that was recently captured by plants. If this biogenic CO₂ can be captured and permanently stored, pulp mills can be transformed from carbon emitters into net carbon removal facilities. This project was motivated by that opportunity and aimed to develop and evaluate integrated, low-cost strategies for capturing, utilizing, and sequestering CO₂ within existing chemical pulping operations. The scope of this work focused on four complementary innovations designed to integrate seamlessly into kraft pulp mill infrastructure: (1) in situ CO₂ capture within the recovery cycle, (2) oxy-fuel retrofitting of the rotary lime kiln to produce a high-purity CO₂ stream, (3) ex situ CO₂ capture and mineralization using pulp mill residues (dregs, grits, and lime mud), and (4) beneficial reuse of these residues as mineral carbonate fertilizers. The project combined process modeling, laboratory experimentation, life cycle assessment (LCA), and field trials to evaluate the technical feasibility, economic viability, and environmental impact of these approaches. The results demonstrate that pulp mills can serve as effective platforms for carbon removal when equipped with integrated carbon capture systems. Process modeling showed that combining sodium spiking with oxy-fuel calcination significantly enhances CO₂ capture efficiency while reducing costs by up to 31% compared to conventional configurations. Experimental work further revealed that calcination behavior in high-CO₂ environments differs substantially from traditional systems, leading to the development of a new kinetic model that predicts reaction rates under these conditions. This model provides essential design guidance for next-generation decarbonized lime kilns. In parallel, the project demonstrated that alkaline mineral residues generated during pulping operations can be repurposed as a sustainable alternative to agricultural lime. Across a wide range of soils in the southeastern United States, these materials performed equivalently to commercial lime in adjusting soil pH while offering lower greenhouse gas emissions and reduced cost. Field and greenhouse studies confirmed that crop and tree growth responses were comparable, supporting their viability as a drop-in replacement. This co-product pathway provides a practical utilization strategy that offsets costs and improves overall system economics. A major contribution of this project is the first comprehensive life cycle assessment of carbon removal in pulp and paper systems across multiple system boundaries. Results show that retrofitted mills can achieve carbon removal efficiencies ranging from 12% to 92%, depending on how the system is defined. This finding highlights a critical issue in carbon accounting: reported performance is highly sensitive to methodological choices. By explicitly quantifying these differences, this work provides valuable guidance for policymakers, carbon registries, and project developers working to standardize carbon removal metrics. From a commercialization perspective, the technologies investigated in this project are well- aligned with existing industrial infrastructure, minimizing the need for entirely new facilities. 3 DE-EE0009413 Industry engagement throughout the project—including collaboration with pulp and paper companies, equipment manufacturers, and carbon removal developers—has accelerated the transition from research to deployment. Notably, a commercial developer is actively pursuing carbon capture projects at pulp mills in the southeastern United States and has cited this research as a contributing foundation. The emergence of voluntary carbon markets and long-term offtake agreements further strengthens the business case for implementation. The broader public benefits of this work are significant. By enabling large-scale carbon removal using existing industrial systems, this approach offers a near-term pathway to reduce atmospheric CO₂ concentrations while supporting domestic manufacturing and rural economies. The reuse of industrial residues as fertilizers reduces reliance on mined materials, lowers costs for farmers, and decreases environmental impacts associated with conventional lime production. In addition, the project has supported workforce development by training graduate students and researchers in carbon capture technologies, helping to build capacity in a critical area of national interest. In conclusion, this project demonstrates that integrated carbon capture, utilization, and sequestration in pulp mills is both technically feasible and economically promising. By combining process innovation, experimental validation, and systems-level analysis, the work advances the understanding of how biomass-based industries can contribute to climate mitigation. The findings provide a strong foundation for commercial deployment and offer a scalable solution for transforming a major U.S. industry into a source of durable carbon removal.

09 BIOMASS FUELS↗