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At least 1,225 records · Page 68

Self-supervised and multi-fidelity learning for extended predictive soil spectroscopy

Infrared spectroscopy is a cost-effective, non-destructive, and environmentally benign technology that is increasingly recognized as an important solution for meeting the global demand for soil data. While both near-infrared (NIR) and mid-infrared (MIR) diffuse reflectance spectroscopy enable rapid estimation of soil properties, they present a significant trade-off: NIR offers superior scalability and lower operational costs, whereas MIR provides higher analytical fidelity by capturing fundamental molecular vibrations. In this study, we propose a self-supervised, multi-fidelity learning framework designed to bridge this gap. Our approach leverages large-scale MIR spectral libraries to learn a compact, transferable latent representation, into which NIR spectra are subsequently aligned for downstream prediction. The workflow consists of pretraining a latent model on a large MIR library, adapting the representation using a smaller paired NIR–MIR dataset, and evaluating generalization on an independent external test set. Across a range of chemical and physical soil properties, we found that MIR-derived embeddings improved prediction accuracy relative to baseline models that used raw MIR inputs. Predictions derived from the spectrum conversion (NIR to MIR) task did not match the performance of the original MIR spectra but were similar or superior to predictive performance of NIR-only models, suggesting the unified spectral latent space can effectively leverage the larger and more diverse MIR dataset for prediction of soil properties not well represented in current NIR libraries.

54 ENVIRONMENTAL SCIENCES↗

Using CUBIT to Create Unstructured Mesh Models for MCNP Simulations

The Monte Carlo N-Particle (MCNP) transport code version 6 (also known as MCNP6) has the capability for tracking particles on unstructured mesh (UM) geometry models embedded into constructive solid geometry (CSG) cells. This feature has been developed for performing calculations of complex geometry models because creating CSG models is a time-consuming and error-prone process as the complexities of geometries increase. An MCNP UM calculation requires UM geometry input files. The UM capability was originally designed to work with UM models created with the Abaqus/CAE software and ASCII input files that it generates. The Abaqus-formatted input files needed for MCNP UM calculations must have the correct Abaqus syntax and meet the additional MCNP requirements. Several software packages can generate a UM model formatted as an Abaqus input file. Cubit, the Sandia National Laboratory automated mesh generation toolkit, can generate a UM model formatted as an Abaqus input file. However, the Abaqus input files created by Cubit cannot be used for MCNP simulations. A Python script has been developed to convert an Abaqus file created by Cubit to an Abaqus file that the MCNP code can process. This report describes the process of using Cubit to create UM models for MCNP calculations.

97 MATHEMATICS AND COMPUTING↗

Fuel performance analysis of fully-resolved TRISO compact

The TRi-structural ISOtropic (TRISO) fuel multilayered coating structure offers multiple barriers to fission product release, enhancing safety and performance. The heterogeneous nature of TRISO fuel compacts, comprising thousands of randomly distributed coated fuel particles embedded in a graphite matrix, creates intricate stress fields and thermal gradients that cannot be accurately modeled using simplified one-dimensional or homogenized approaches. Consequently, three-dimensional modeling enables the prediction of fuel compact dimensional changes, internal pressure buildup, and fission product transport pathways under diverse irradiation and thermal conditions. This capability facilitates detailed analysis of particle-to-particle interactions, matrix cracking mechanisms, and the statistical distribution of coating failures, which directly impact fuel performance and safety margins. This capability is particularly critical for advanced reactors, such as high-temperature gas-cooled reactors and other Generation IV reactor designs where TRISO fuel operates at elevated temperatures and burn-up levels. This work introduces a novel method to generate an optimized packing of TRISO compacts and a complete 3D mesh with random distribution of TRISO particles, which are discretized into each coating component layer.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Predicting nutrition and environmental factors associated with female reproductive disorders using a knowledge graph and random forests

Female reproductive disorders (FRDs) are common health conditions that may present with significant symptoms. Diet and environment are potential areas for FRD interventions. We utilized a knowledge graph (KG) method to predict factors associated with common FRDs (for example, endometriosis, ovarian cyst, and uterine fibroids). We harmonized survey data from the Personalized Environment and Genes Study (PEGS) on internal and external environmental exposures and health conditions with biomedical ontology content. We merged the harmonized data and ontologies with supplemental nutrient and agricultural chemical data to create a KG. We analyzed the KG by embedding edges and applying a random forest for edge prediction to identify variables potentially associated with FRDs. We also conducted logistic regression analysis for comparison. Across 9765 PEGS respondents, the KG analysis resulted in 8535 significant or suggestive predicted links between FRDs and chemicals, phenotypes, and diseases. Amongst these links, 32 were exact matches when compared with the logistic regression results, including comorbidities, medications, foods, and occupational exposures. Mechanistic underpinnings of predicted links documented in the literature may support some of our findings. Our KG methods are useful for predicting possible associations in large, survey-based datasets with added information on directionality and magnitude of effect from logistic regression. These results should not be construed as causal but can support hypothesis generation. This investigation enabled the generation of hypotheses on a variety of potential links between FRDs and exposures. Future investigations should prospectively evaluate the variables hypothesized to impact FRDs.

60 APPLIED LIFE SCIENCES↗

SymPLe 1131: A novel architectural solution for the realization of verifiable digital I and C systems and embedded digital devices - 387

One of the main reasons for the increasing popularity of FPGAs in embedded systems and digital I and C systems is that they provide many of the advantages from both hardware and software components. FPGAs provide configurability approaching that of SW, while at the same time delivering deterministic behavior of pure hardware solutions. However, with regard to Software Common Cause Failures (CCF), the use of FPGAs in digital I and C platforms should not be seen as plug-in remedy for reduction or elimination of CCF. To address CCF, we argue that it is not enough to manage the complexity of an I and C device or system, but we must also have the ability to constrain complexity (as needed) and rigorously reason about execution and device functionality. This paper presents the work done regarding an FPGA overlay architecture called SymPLe. SymPLe is designed to reduce the gap between software and hardware approaches for digital I and C systems and increases deterministic behavior and verifiability of the application, architecture and safety-critical system while reasoning about CCF. (authors)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Embedded Hardware Solution for Cybersecurity in Industrial Control Systems

Industrial Control Systems are the backbone of manufacturing, power, and critical infrastructure. These systems are made up of electronic and mechanical devices that operate on complex feedback systems that allow the production of consumer products, electricity, clean water, and nuclear industries. This broad reach of cybersecurity has earned it a place in the strategic roadmaps for many government agencies, including the Department of Energy. Their efforts stem from two general initiatives which are to improve cybersecurity in the energy sector and to strengthen effectiveness of Department of Energy incident management capabilities. Particular emphasis is in improving learning and preservations of knowledge at the labs, and to encourage collaboration between the labs. This project aims to develop Savannah River National Laboratory’s knowledge of industrial control systems cybersecurity by providing our engineers the opportunity to learn and execute advanced concepts in cybersecurity to real problems in industrial control systems. Successful execution of this project will enhance Savannah River National Laboratory’s knowledge and capability in the realm of Industrial Control System and Operational Technology cybersecurity as well as advance understanding of defensive needs in these environments. This will directly impact Savannah River National Laboratory’s capability to contribute and collaborate with Department of Energy, other Labs, and commercial partners in meeting Department of Energy national industrial control systems/Operations Technology cybersecurity goals.

97 MATHEMATICS AND COMPUTING↗

ECLEIRS: Exact conservation law embedded identification of reduced states for parameterized nonlinear conservation laws from sparse and noisy data

Multi-query applications such as parameter estimation, uncertainty quantification and design optimization for parameterized partial differential equation (PDE) systems are expensive. While reduced/latent state dynamics approaches for parameterized PDEs offer a viable alternative, these approaches rely on high-quality data and struggle with highly sparse spatiotemporal noisy measurements typically obtained from experiments. Furthermore, there is no guarantee that these models satisfy governing physical conservation laws. In this article, we propose a reduced state dynamics approach, referred to as ECLEIRS, that embeds exact conservation in the solution and flux representation by utilizing a space-time divergence-free neural network formulation. We compare ECLEIRS with other reduced state dynamics approaches, those that do not enforce any physical constraints and those with physics-informed loss functions, for three shock-propagation problems: 1-D advection, 1-D Burgers and 2-D Euler equations. In conclusion, the numerical experiments conducted in this study demonstrate that ECLEIRS provides the most accurate prediction of dynamics for unseen parameters even in the presence of highly sparse and noisy data.

97 MATHEMATICS AND COMPUTING↗

Modeling and simulation of vascular tumors embedded in evolving capillary networks

Here in this work, we present a coupled 3D–1D model of solid tumor growth within a dynamically changing vascular network to facilitate realistic simulations of angiogenesis. Additionally, the model includes erosion of the extracellular matrix, interstitial flow, and coupled flow in blood vessels and tissue. We employ continuum mixture theory with stochastic Cahn–Hilliard type phase-field models of tumor growth. The interstitial flow is governed by a mesoscale version of Darcy’s law. The flow in the blood vessels is controlled by Poiseuille flow, and Starling’s law is applied to model the mass transfer in and out of blood vessels. The evolution of the network of blood vessels is orchestrated by the concentration of the tumor angiogenesis factors (TAFs); blood vessels grow towards the increasing TAFs concentrations. This process is not deterministic, allowing random growth of blood vessels and, therefore, due to the coupling of nutrients in tissue and vessels, makes the growth of tumors stochastic. We demonstrate the performance of the model by applying it to a variety of scenarios. Numerical experiments illustrate the flexibility of the model and its ability to generate satellite tumors. Simulations of the effects of angiogenesis on tumor growth are presented as well as sample-independent features of cancer.

3D–1D coupled blood flow models↗

Clustering of inertial particles in turbulent flow through a porous unit cell

We report direct numerical simulation is used to investigate effects of turbulent flow in the confined geometry of a face-centred cubic porous unit cell on the transport, clustering and deposition of fine particles at different Stokes numbers (St = 0.01, 0.1, 0.5, 1, 2) and at a pore Reynolds number of 500. Particles are advanced using one-way coupling and the collision of particles with pore walls is modelled as perfectly elastic with specular reflection. Tools for studying inertial particle dynamics and clustering developed for homogeneous flows are adapted to take into account the embedded, curved geometry of the pore walls. The pattern and dynamics of clustering are investigated using the volume change of Voronoi tesselation in time to analyse the divergence and convergence of the particles. Similar to the case of homogeneous, isotropic turbulence, the cluster formation is present at large volumes, while cluster destruction is prominent at small volumes and these effects are amplified with the Stokes number. However, unlike homogeneous, isotropic turbulence, the formation of a large number of very small volumes was observed at all Stokes numbers and attributed to the collision of particles with the pore wall. Multiscale wavelet analysis of the particle number density indicates that the peak of the energy density spectrum, representative of enhanced particle clustering, shifts towards larger scales with an increase in the Stokes number. Scale-dependent skewness and flatness quantify the intermittent void and cluster distribution, with cluster formation observed at small scales for all Stokes numbers, and void regions at large scales for large Stokes numbers.

42 ENGINEERING↗

DeePMD-kit v2: A software package for deep potential models

DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials known as Deep Potential (DP) models. This package, which was released in 2017, has been widely used in the fields of physics, chemistry, biology, and material science for studying atomistic systems. The current version of DeePMD-kit offers numerous advanced features, such as DeepPot-SE, attention-based and hybrid descriptors, the ability to fit tensile properties, type embedding, model deviation, DP-range correction, DP long range, graphics processing unit support for customized operators, model compression, non-von Neumann molecular dynamics, and improved usability, including documentation, compiled binary packages, graphical user interfaces, and application programming interfaces. This article presents an overview of the current major version of the DeePMD-kit package, highlighting its features and technical details. Additionally, this article presents a comprehensive procedure for conducting molecular dynamics as a representative application, benchmarks the accuracy and efficiency of different models, and discusses ongoing developments.

97 MATHEMATICS AND COMPUTING↗

Hierarchical Conceptual Model Event and Activity Domains for Forecasting State-Sponsored Civil Nuclear Power Activities

In FY20, the Savannah River National Laboratory and the Sanghani Center for Artificial Intelligence and Data Analytics (Virginia Tech) entered a collaboration funded by the Department of Energy’s Office of Defense Nuclear Nonproliferation Research and Development to develop a machine learning based modeling pipeline to extract proliferation events of interest from open data sources. The prototype modeling pipeline that was developed relies on the use of time dependent word embedding models to identify contextual shifts in key words and phrases that act as indicators of events of interest. The FY20- 21 efforts were focused on a narrow topical domain of forecasting “fissile core fabrication” at the Savannah River Site prior to its official announcement in 2018. In FY22, the research team was funded to continue development of the modeling pipeline by applying it to the problem of forecasting new, and/or significant changes to existing, civil nuclear power reactors around the world. In this effort, the development will focus on proving applicability to a broader topical domain and in data environments that may contain more sparse information, relative to the United States. In this report, the worldwide landscape of civil nuclear reactors is outlined, the timeline of interest is defined, and a hierarchical conceptual model is established to identify the activity domains of interest and the event domains of interest. This preliminary effort will guide the curation of a glossary of key terms for data acquisition, as well as the downstream modeling efforts.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Single-Point Extrapolation to the Complete Basis Set Limit through Deep Learning

Machine learning (ML) offers an attractive method for making predictions about molecular systems while circumventing the need to run expensive electronic structure calculations. Once trained on ab initio data, the promise of ML is to deliver accurate predictions of molecular properties that were previously computationally infeasible. In this work, we develop and train a graph neural network model to correct the basis set incompleteness error (BSIE) between a small and large basis set at the RHF and B3LYP levels of theory. Our results show that, when compared to fitting to the total potential, an ML model fitted to correct the BSIE is better at generalizing to systems not seen during training. We test this ability by training on single molecules while evaluating on molecular complexes. We also show that ensemble models yield better behaved potentials in situations where the training data is insufficient. However, even when only fitting to the BSIE, acceptable performance is only achieved when the training data sufficiently resemble the systems one wants to make predictions on. As a result, the test error of the final model trained to predict the difference between the cc-pVDZ and cc-pV5Z potential is 0.184 kcal/mol for the B3LYP density functional, and the ensemble model accurately reproduces the large basis set interaction energy curves on the S66x8 dataset.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

TRUST Nonlinear Dynamics Testbed Assessment

The following assessment evaluates the efficacy of the control script for carrying out a linear signal to generate a linear mechanical response of the system: the TRUST nonlinear dynamics (TRUSTND) testbed. The hardware has three main components: the controller (NI PXIe 8861) embedded in the National Instruments chassis (NI PXIe 1092), the signal amplifier (The Modal Shop Linear Power Amplifier 2050E09) to amplify the output of a custom LabVIEW script, and a shaker (The Modal Shop Electrodynamic Exciter 2075E) where wave spring specimens live and are tested within the attached aluminum testbed (center mass). Different kinds of signals (single-tone, swept frequency and white noise) were sent through this hardware in the E-1 lab space at TA-53. First, the linearity of the setup was tested by specifying a sine wave in the control script and checking the quality of the oscillations in a wave spring (McMaster-Carr 9714K19 [1]). When passing a sine wave through the amplifier was succeeded, the frequency response of the wave spring was tested with white noise for comparison to finite-element model predictions. The testbed outputs a repeatable, linear response to the input excitation when used with the wave spring. These measurements reduce the uncertainty associated with the testbed and test procedure to better characterize uncertainty associated with material behavior (SX358 foam samples) in future tests

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Development of message passing-based graph convolutional networks for classifying cancer pathology reports

Abstract Background Applying graph convolutional networks (GCN) to the classification of free-form natural language texts leveraged by graph-of-words features (TextGCN) was studied and confirmed to be an effective means of describing complex natural language texts. However, the text classification models based on the TextGCN possess weaknesses in terms of memory consumption and model dissemination and distribution. In this paper, we present a fast message passing network (FastMPN), implementing a GCN with message passing architecture that provides versatility and flexibility by allowing trainable node embedding and edge weights, helping the GCN model find the better solution. We applied the FastMPN model to the task of clinical information extraction from cancer pathology reports, extracting the following six properties: main site, subsite, laterality, histology, behavior, and grade. Results We evaluated the clinical task performance of the FastMPN models in terms of micro- and macro-averaged F1 scores. A comparison was performed with the multi-task convolutional neural network (MT-CNN) model. Results show that the FastMPN model is equivalent to or better than the MT-CNN. Conclusions Our implementation revealed that our FastMPN model, which is based on the PyTorch platform, can train a large corpus (667,290 training samples) with 202,373 unique words in less than 3 minutes per epoch using one NVIDIA V100 hardware accelerator. Our experiments demonstrated that using this implementation, the clinical task performance scores of information extraction related to tumors from cancer pathology reports were highly competitive.

59 BASIC BIOLOGICAL SCIENCES↗

CIE Curriculum Guide (V.2.0)

The Cyber-Informed Engineering (CIE) Curriculum Guide offers a comprehensive framework, guidance, and resources for integrating CIE into university-level engineering programs and related educational activities. The primary goal is to help educators adopt CIE principles into their teaching to produce future engineers and technicians who understand digital risks in modern engineered systems, thereby addressing the nation’s infrastructure resilience needs. This guide outlines practical integration examples, links to resources to accelerate CIE adoption, and shares insights from partner academic institutions on various implementation strategies. CIE is a framework for embedding engineered controls that mitigate the impact of cyber-attacks in any cyber-physical system used in critical energy infrastructure and other sectors. Developed by the U.S. Department of Energy’s Office of Cybersecurity, Energy Security, and Emergency Response (CESER), the National Cyber-Informed Engineering Strategy emphasizes embedding CIE into formal education, training, and credentialing. This guide supports this strategic objective by providing examples of integrating CIE concepts into engineering curricula, from class activities to new courses and certificate programs. The importance of educating cyber-informed engineers is underscored by the evolving cybersecurity threats facing engineered systems. As industrial control systems (ICS) increasingly incorporate digital technologies, the responsibility for security extends to both cyber professionals and engineers. CIE addresses critical gaps in designing and protecting physical systems with digital components against cyber risks, ensuring engineers consider digital risk throughout the engineering design lifecycle. Currently, engineering education does not routinely include cyber-informed principles, highlighting a gap in addressing modern engineering system risks. This guide advocates for updating engineering curricula to include digital risk management as a fundamental element. By doing so, future engineers will be equipped to design resilient systems that mitigate digital risks from the outset. Through this guide, engineering faculty can integrate CIE into their curricula, bridging the gap between digital risk and engineering. This approach prepares a cyber-informed workforce capable of safeguarding the cyber-physical systems crucial to national security and public welfare. By embedding CIE into education and training, institutions can produce engineers and technicians who can effectively mitigate cyber impacts throughout the engineering design lifecycle, resulting in more secure critical infrastructures.

42 - ENGINEERING↗

Design-Technology Co-Optimization for NVM-based Neuromorphic Processing Elements

An emerging use-case of machine learning (ML) is to train a model on a high-performance system and deploy the trained model on energy-constrained embedded systems. Neuromorphic hardware platforms, which operate on principles of the biological brain, can significantly lower the energy overhead of a machine learning inference task, making these platforms an attractive solution for embedded ML systems. In this paper, we present a design-technology tradeoff analysis to implement such inference tasks on the processing elements (PEs) of a Non-Volatile Memory (NVM)-based neuromorphic hardware. Through detailed circuit-level simulations at scaled process technology nodes, we show the negative impact of technology scaling on the information-processing latency, which impacts the quality-of-service (QoS) of an embedded ML system. At a finer granularity, the latency inside a PE depends on 1) the delay introduced by parasitic components on its current paths, and 2) the varying delay to sense different resistance states of its NVM cells. Based on these two observations, we make the following three contributions. First, on the technology front, we propose an optimization scheme where the NVM resistance state that takes the longest time to sense is set on current paths having the least delay, and vice versa, reducing the average PE latency, which improves the QoS. Second, on the architecture front, we introduce isolation transistors within each PE to partition it into regions that can be individually power-gated, reducing both latency and energy. Finally, on the system-software front, we propose a mechanism to leverage the proposed technological and architectural enhancements when implementing a machine-learning inference task on neuromorphic PEs of the hardware. Evaluations with a recent neuromorphic hardware architecture show that our proposed design-technology co-optimization approach improves both performance and energy efficiency of machine-learning inference tasks without incurring high cost-per-bit.

42 ENGINEERING↗

SU-G-JeP4-12: Real-Time Organ Motion Monitoring Using Ultrasound and KV Fluoroscopy During Lung SBRT Delivery

Purpose: Real-time ultrasound monitoring during SBRT is advantageous in understanding and identifying motion irregularities which may cause geometric misses. In this work, we propose to utilize real-time ultrasound to track the diaphragm in conjunction with periodical kV fluoroscopy to monitor motion of tumor or landmarks during SBRT delivery. Methods: Transabdominal Ultrasound (TAUS) b-mode images were collected from 10 healthy volunteers using the Clarity Autoscan System (Elekta). The autoscan transducer, which has a center frequency of 5 MHz, was utilized for the scans. The acquired images were contoured using the Clarity Automatic Fusion and Contouring workstation software. Monitoring sessions of 5 minute length were observed and recorded. The position correlation between tumor and diaphragm could be established with periodic kV fluoroscopy periodically acquired during treatment with Elekta XVI. We acquired data using a tissue mimicking ultrasound phantom with embedded spheres placed on a motion stand using ultrasound and kV Fluoroscopy. MIM software was utilized for image fusion. Correlation of diaphragm and target motion was also validated using 4D-MRI and 4D-CBCT. Results: The diaphragm was visualized as a hyperechoic region on the TAUS b-mode images. Volunteer set-up can be adjusted such that TAUS probe will not interfere with treatment beams. A segment of the diaphragm was contoured and selected as our tracking structure. Successful monitoring sessions of the diaphragm were recorded. For some volunteers, diaphragm motion over 2 times larger than the initial motion has been observed during tracking. For the phantom study, we were able to register the 2D kV Fluoroscopy with the US images for position comparison. Conclusion: We demonstrated the feasibility of tracking the diaphragm using real-time ultrasound. Real-time tracking can help in identifying such irregularities in the respiratory motion which is correlated to tumor motion. We also showed the feasibility of acquiring 2D KV Fluoroscopy and registering the images with Ultrasound.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Extended isogeometric analysis of multi-material and multi-physics problems using hierarchical B-splines

Here, this paper presents an immersed, isogeometric finite element framework to predict the response of multi-material, multi-physics problems with complex geometries using locally refined discretizations. To circumvent the need to generate conformal meshes, this work uses an extended finite element method (XFEM) to discretize the governing equations on non-conforming, embedding meshes. A flexible approach to create truncated hierarchical B-splines discretizations is presented. This approach enables the refinement of each state variable field individually to meet field-specific accuracy requirements. To obtain an immersed geometry representation that is consistent across all hierarchically refined B-spline discretizations, the geometry is immersed into a single mesh, the XFEM background mesh, which is constructed from the union of all hierarchical B-spline meshes. An extraction operator is introduced to represent the truncated hierarchical B-spline bases in terms of Lagrange shape functions on the XFEM background mesh without loss of accuracy. The truncated hierarchical B-spline bases are enriched using a generalized Heaviside enrichment strategy to accommodate small geometric features and multi-material problems. The governing equations are augmented by a formulation of the face-oriented ghost stabilization enhanced for locally refined B-spline bases. We present examples for two- and three-dimensional linear elastic and thermo-elastic problems. The numerical results validate the accuracy of our framework. The results also demonstrate the applicability of the proposed framework to large, geometrically complex problems.

42 ENGINEERING↗