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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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DOE OSTI2020

Towards Generic Parallel Programming in Computer Science Education with Kokkos

Parallel patterns, views, and spaces are promising abstractions to capture the programmer's intent as well as the contextual information that can be used by an underlying runtime to efficiently map software to parallel hardware. These abstractions can be valuable in cases where an algorithm must accommodate requirements of code and performance portability across hardware architectures and vendor programming models. Kokkos is a parallel programming model for host- and accelerator architectures that relies on these abstractions and targets these requirements. It consists of a pure C++ interface, a specification, and a programming library. The programming library exposes patterns and types and maps them to an underlying abstract machine model. The abstract machine model offers a generic view of parallel hardware. While Kokkos is gaining popularity in large-scale HPC applications at some DOE laboratories, we believe that the implemented concepts are of interest to a broader audience including academia as they may contribute to a generic, vendor, and architecture-independent education of parallel programming. In this work, we give an insight into the design considerations of this programming model and list important abstractions. Further, we document best practices obtained from giving virtual classes on Kokkos and give pointers to resources that the reader may consider valuable for a lecture on generic parallel programming for students with preexisting knowledge on this matter.

Ciesko, Jan↗
DOE OSTI2022

Application of FARM to an IES scenario within the FORCE ecosystem

The FARM (Feasible Actuator Range Modifier) software module is a component of the RAVEN-based FORCE framework for analysis of Integrated Energy Systems (IES). FARM supports the HERON software module in the evaluation of the optimal dispatch by evaluating feasible set-points for the different IES unit components. Set-points are required to satisfy limits on both production variables (i.e., the variables to be optimized such as the electrical power, the hydrogen production rate, etc.) and process variables tied to the service life of equipment (e.g., steam flowrate, vessel pressure, turbine firing temperature, etc.). This problem is addressed by adopting a two-stage approach. First, the HERON power dispatcher determines set-points that meet the constraints on the former variables (e.g., power levels and power ramp rate limits). These constraints are called explicit constraints. Then, FARM adjusts these set-points to ensure the respect of the limits on the latter variables given the knowledge of the system physics acquired through machine learning algorithms. These constraints are called implicit constraints. From this standpoint, FARM constitutes a bridge between the HERON power dispatcher that adopts a simplified description of the IES unit (low-resolution physics) and the HYBRID high-fidelity models (high-resolution physics). The original version of the FARM software module (FARM-Alpha) was released by Argonne National Laboratory in January 2021. In the latest version of the code released in July 2022 (FARM-Delta), the Reference Governor (RG) algorithm was upgraded to a Multi-Input Multi-Output version from its original Single-Input Single-Output form. The RG algorithm acts to enforce constraints. With this improvement an IES unit is now treated as a single dynamic system from the standpoint of control. The crosstalk among components in an IES unit is now fully considered thereby ensuring a true optimization is obtained for those units that have multiple set-points. In this report, the capabilities of FARM-Delta operating within the FORCE ecosystem are demonstrated for an IES test case. The specific configuration of IES unit for this case was selected by the IES team with consultation from the Advanced Reactor IES Expert Group. A full TEA analysis that invoked HERON, HYBRID, FARM, and RAVEN was performed and serves to demonstrate how the latest modification to FARM algorithms (i.e., state variable selection, state-space matrices derivation, set-point verification) can shape setpoints that might otherwise compromise the health of equipment through accelerated wear and tear. In this specific test case, it was demonstrated that these algorithms ensure a more efficient utilization of steam resources to be shared by two different subsystems, namely Balance of Plant (BOP) and High-Temperature Steam Electrolysis (HTSE). Finally, some code improvements that can further enhance the user-friendliness are suggested.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Improving initialization and evolution accuracy of cosmological neutrino simulations

Neutrino mass constraints are a primary focus of current and future large-scale structure (LSS) surveys. Non-linear LSS models rely heavily on cosmological simulations — the impact of massive neutrinos should therefore be included in these simulations in a realistic, computationally tractable, and controlled manner. Here, a recent proposal to reduce the related computational cost employs a symmetric neutrino momentum sampling strategy in the initial conditions. We implement a modified version of this strategy into the Hardware/Hybrid Accelerated Cosmology Code (HACC) and perform convergence tests on its internal parameters. We illustrate that this method can impart Script $\mathcal{O}$(1%) numerical artifacts on the total matter field on small scales, similar to previous findings, and present a method to remove these artifacts using Fourier-space filtering of the neutrino density field. Moreover, we show that the converged neutrino power spectrum does not follow linear theory predictions on relatively large scales at early times at the 15% level, prompting a more careful study of systematics in particle-based neutrino simulations. We also present an improved method for backscaling linear transfer functions for initial conditions in massive neutrino cosmologies that is based on achieving the same relative neutrino growth as computed with Boltzmann solvers. Our self-consistent backscaling method yields sub-percent accuracy in the total matter growth function. Comparisons for the non-linear power spectrum with the Mira-Titan emulator at a neutrino mass of m ν = 0.15 eV are in very good agreement with the expected level of errors in the emulator and in the direct N-body simulation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Wind and Temperature Consensus at Horn Point, HU-Beltsville, Piney Run (Maryland) in support of CoURAGE

The Maryland Department of the Environment (MDE) operates a ground-based atmospheric profiling network consisting of collocated radar wind profilers (RWP) and radio acoustic sounding systems (RASS) as part of its Ambient Air Monitoring Program. This network provides continuous observations of wind and temperature structure in the lower troposphere to support air quality forecasting, regulatory analysis, and atmospheric research. The network currently includes three fixed sites across Maryland: Horn Point (HP, lower eastern shore) [38.587525°,-76.141006°], Howard University-Beltsville (HUB, central Maryland) [39.055277°, -76.878632°], and Piney Run (PR, western Maryland) [39.705950°, -79.012000°] The network is designed to capture regional variability in atmospheric transport and boundary-layer processes. These systems measure vertical profiles of horizontal wind speed and direction using Doppler radar techniques, with observations typically spanning from ~100 m above ground level up to approximately 2.5–4 km. Measurements are derived from the Doppler shift of backscattered electromagnetic signals, enabling retrieval of wind vectors at multiple altitudes with high temporal resolution (e.g., 30-minute averages reported every 6 minutes). Each radar wind profiler is paired with a Radio Acoustic Sounding System (RASS) to provide profiles of virtual temperature in the lower atmosphere (~100–200 m AGL) by measuring the propagation speed of acoustic waves. Together, the RWP/RASS system yields a coupled data set of thermodynamic and kinematic atmospheric structure, including additional parameters such as vertical velocity, radial velocity, signal-to-noise ratio, and spectral width for advanced analysis. There are two types of files for each station: wind data (files with a "w" prefix) and virtual temperature RASS data (files with a "t" prefix). The wind data files are in the format wYYDDD.cns, where YY is the 2-digit year and DDD is the day of the year. The RASS virtual temperature data files are in the format tYYDDD.cns. Each record has the following header structure: Line 1 : Station Name RASS files Line 2 : RASS rev DeTect_2.0, WINDS files Line 2 : WINDS rev ATI 5.1 Line 3 : N latitude, W longitude, and site elevation (m) Line 4 : Date and begin time of consensus: yy mm dd hh mn ss plus # minutes to add to get UTC Line 5 : Consensus averaging time (minutes); number of beams; number of range gates Line 6 : Number of records required to make consensus (num) total number of records (tot) and the consensus window size (m/s) in the format: num:tot (window) RASS files Line 7 : no. of coded cells, no. of spec, pulse width (ns), and inter-pulse period (µs), WINDS files Line 7 : No. of coded cells, no. of spectra, pulse width (ns), and inter-pulse period (µs), each with a pair of values: first value is for oblique beams, second for vertical RASS files Line 8 : Full scale Doppler value (m/s) Delay to first gate (ns) Number of gates Spacing of gates (ns), WINDS files Line 8 : Full scale Doppler velocity (m/s), oblique and vertical Vertical correction applied to oblique beams? (0 = no, 1 = yes) Delay to first gate (ns), oblique and vertical Number of gates, oblique and vertical Spacing of gates (ns), oblique and vertical Line 9 : Azimuth and elevation (9s indicate vertical beam not used) RASS files Line 10, values : HT = Height above ground (km), T = Uncorrected virtual temperature consensus (deg C), Tc = Corrected virtual temperature consensus (deg C), W = Vertical wind consensus (9s indicate vertical beam not used, w-component, positive upward, m/s), CNT = Number of records that made consensus (for the 3 values in same order), SNR = Average signal to noise ratio (dB) of records in consensus (same order) WINDS files Line 10, values : HT = Height above ground (km), SPD = Wind speed (m/s), DIR = Wind direction (deg E of N from N), RAD = Radial velocities for each beam (m/s) in order given in azimuth and elevation line (positive toward radar; 9s indicate vertical beam not used, CNT = Number of records that made consensus, SNR = Average signal to noise ratio (dB) of records in consensus

{"wind speed and direction",temperature}↗
DOE OSTI2023

Symmetry-mode analysis for local structure investigations using pair distribution function data

Symmetry-adapted distortion modes provide a natural way of describing distorted structures derived from higher-symmetry parent phases. Structural refinements using symmetry-mode amplitudes as fit variables have been used for at least ten years in Rietveld refinements of the average crystal structure from diffraction data; more recently, this approach has also been used for investigations of the local structure using real-space pair distribution function (PDF) data. Here, the value of performing symmetry-mode fits to PDF data is further demonstrated through the successful application of this method to two topical materials: TiSe2, where a subtle but long-range structural distortion driven by the formation of a charge-density wave is detected, and MnTe, where a large but highly localized structural distortion is characterized in terms of symmetry-lowering displacements of the Te atoms. Here, the analysis is performed using fully open-source code within the DiffPy framework via two packages developed for this work: isopydistort, which provides a scriptable interface to the ISODISTORT web application for group theoretical calculations, and isopytools, which converts the ISODISTORT output into a DiffPy-compatible format for subsequent fitting and analysis. These developments expand the potential impact of symmetry-adapted PDF analysis by enabling high-throughput analysis and removing the need for any commercial software.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Uncertainty evaluation for twist drilling stability model

This paper describes the first uncertainty analysis for drilling stability using a frequency-domain drilling stability model. The stability model inputs include: the modal parameters for the torsional-axial vibration mode from the twist drill-holder-spindle axial frequency response function; and the mechanistic coefficients that relate the torque and thrust force to chip area for the selected drill-workpiece material combination. Furthermore, Monte Carlo simulation is applied to propagate the input uncertainties to output uncertainty in the predicted stability map, which separates stable from unstable (chatter) zones in the spindle speed-chip width parameter space. Additionally, the mean stability boundary and its 95% confidence intervals are determined for five cases: varying all four inputs simultaneously and varying them individually. This enables the individual sensitivities to be compared. Experimental results from drilling tests are included for comparison to the prediction. Additionally, Matlab code is provided to implement the stability model and Monte Carlo uncertainty analysis.

42 ENGINEERING↗
DOE OSTI2021

Physics-informed machine learning

Despite great progress in simulating multiphysics problems using the numerical discretization of partial differential equations (PDEs), one still cannot seamlessly incorporate noisy data into existing algorithms, mesh generation remains complex, and high-dimensional problems governed by parameterized PDEs cannot be tackled. Moreover, solving inverse problems with hidden physics is often prohibitively expensive and requires different formulations and elaborate computer codes. Machine learning has emerged as a promising alternative, but training deep neural networks requires big data, not always available for scientific problems. Instead, such networks can be trained from additional information obtained by enforcing the physical laws (for example, at random points in the continuous space-time domain). Such physics-informed learning integrates (noisy) data and mathematical models, and implements them through neural networks or other kernel-based regression networks. Moreover, it may be possible to design specialized network architectures that automatically satisfy some of the physical invariants for better accuracy, faster training and improved generalization. Furthermore, we review some of the prevailing trends in embedding physics into machine learning, present some of the current capabilities and limitations and discuss diverse applications of physics-informed learning both for forward and inverse problems, including discovering hidden physics and tackling high-dimensional problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Spatial calibration and synthetic diagnostic of a multi-energy hard x-ray camera at WEST tokamak

WEST (tungsten environment in steady-state tokamak) is starting operation for the first time with a water-cooled full tungsten divertor, enabling long pulse operation. Heating is provided by radiofrequency systems, including lower hybrid current drive (LHCD). In this context, a compact multi-energy hard x-ray camera has been installed for energy and space-resolved measurements of the electron temperature, the fast electron tail density produced by LHCD and runaway electrons, and the beam–target emission of tungsten at the target due to fast electron losses interacting with the divertor plates. The diagnostic is a pinhole camera based on a 2D pixel array detector (Pilatus 3 CdTe CMOS Hybrid-Pixel detector produced by DECTRIS). The novelty of this diagnostic technique is the detector’s capability of adjusting the threshold energy at pixel level. This innovation provides great flexibility in the energy configuration, allowing simultaneous space and energy-resolved x-ray measurements. This contribution details two important steps in the preparation of the diagnostic operation. First, the in-vessel spatial calibration that was carried out with a radioactive source. Second, the synthetic diagnostic is obtained by the suite of codes ALOHA/C3PO/LUKE/R5-X2, which simulates LH wave propagation and absorption, as well as the fast electron bremsstrahlung production.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

ML-PSA

The computer code uses a parallel simulated annealing framework with embedded machine learning components to solve multi-constrained optimization problems. The software automatically balances the execution of low and high fidelity physics models within the optimization procedure. The low fidelity model is used to rapidly explore the design space while the high fidelity physics model is executed sparingly to account for complex design constraints that are not resolved by the quickly executing low fidelity model.

Gurecky, William↗
DOE OSTI2020

Model Exploration of an Information-Based Healthcare Intervention Using Parallelization and Active Learning

This paper describes the application of a large-scale active learning method to characterize the parameter space of a computational agent-based model developed to investigate the impact of CommunityRx, a clinical information-based health intervention that provides patients with personalized information about local community resources to meet basic and self-care needs. Additionally, the diffusion of information about community resources and their use is modeled via networked interactions and their subsequent effect on agents' use of community resources across an urban population. A random forest model is iteratively fitted to model evaluations to characterize the model parameter space with respect to observed empirical data. We demonstrate the feasibility of using high-performance computing and active learning model exploration techniques to characterize large parameter spaces; by partitioning the parameter space into potentially viable and non-viable regions, we rule out regions of space where simulation output is implausible to observed empirical data. We argue that such methods are necessary to enable model exploration in complex computational models that incorporate increasingly available micro-level behavior data. We provide public access to the model and high-performance computing experimentation code.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Using Likwid and Byfl to Benchmark Hardware Performance

This paper outlines a benchmarking study conducted during my internship at LANL, focusing on CPU (Computer Processing Unit) and program performance assessment. The primary goal was to gather memory access data using three methods across five polybench kernels The data gathered would then be used to compare and contrast to one another and calculate operational intensity for performance comparisons. Benchmarking tools like Byfl and Likwid were employed, with Byfl offering hardware-independent data through LLVM compiler communication and Likwid directly interacting with computer hardware. The study considered various benchmarking factors, including optimization levels, Big O notation ((n)), CPU diversity and specific kernel equations. Big O notation was utilized to simplify code complexity, with detailed breakdwons of operations and memory components for each polybench application. Specific O(n) equations enabled nuanced kernel compariosns, facilitating the identification of performance variations. CPU efficiency assessments were conducted using Likwid tests on two CPUs. The central focus on code optimization aimed at achieving higher speeds and reduced memory usage through streamlined code. Future work propsoes creating a roofline model, synthesizing benchmarking data into a comprehensive data graph to assist in optimizing code and improving hardware performance. The potential impact on the laboratory or national mission was underscored, emphasizing the importance of optimizing applications and hardware to conserve resources and accelerate program execution. The specific relevance to LANL’s operations in math-intensive fields such as Nuclear Fission, Space Exploration, and Nanotechnology highlights the necessity of efficient benchmarking for resource conservation and proram speed. Overall, this study contributes to the understanding of CPU and program performance, providing insights for future optimization efforts in a laboratory setting

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

High-fidelity Pebble Bed Reactor Depletion Based on Pebble Tracking Transport in Griffin

The pebble tracking transport (PTT) method is a high-fidelity, heterogeneous deterministic transport technique for pebble bed reactor analysis. It discretizes the broad-group neutron transport equation in space and angle with the discontinuous finite element and the discrete ordinates method, and utilizes various solving techniques, including mesh sweeping and diffusion acceleration, to provide pebble- wise reaction rates. This work presents the extension of the PTT method to enable fuel depletion capability in the Griffin code. We discuss the implementation details of the PTT-based high-fidelity depletion where isotope inventory of all individual pebbles is tracked through pre-determined pebble flow paths in the core. The implementation is verified with a generic pebble bed reactor model. Some preliminary equilibrium core results are included. Future works are also discussed.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Adaptive Discovery and Mixed-Variable Optimization of Next Generation Synthesizable Microelectronic Materials

Design of new microelectronic materials is characterized by several challenges such as high-dimensionality of the atomic structure-composition variable space, formidable cost of directly using high-fidelity simulations for design optimization, dispersity in literature-reported similar materials and synthesis methods, complex physical mechanisms, and mixed qualitative and quantitative design variables that lead to a disjointed design space. Even though machine learning (ML) techniques have been employed to expedite materials innovation, existing methods treat ML and design optimization as two separate processes, failing to resolve the fundamental challenges associated with high dimensionality and mixed-variable complexity. We have developed a ML enhanced mixed-variable material design optimization framework to efficiently extract useful information from existing data in literature and physics-based simulations to guide the autonomous search for optimal materials. Our proposed framework is composed of four computational modules: (1) a natural language processing (NLP) based virtual screening module, (2) classification based concept exploration module, (3) a density functional theory (DFT)-based high-fidelity evaluation model, and (4) a novel latent-variable Gaussian process (LVGP) ML model for mixed-variable problems with uncertainty quantification, which seamlessly integrates with Bayesian Optimization (BO) and achieves superb efficiency through embedded physics-based dimension reduction. Our approach is demonstrated and validated using the testbed of functional materials exhibiting metal-insulation transitions (MITs), with the targeted reversible resistivity changes (∼10^5) near room temperature. At the end of the 30-month project, we have developed a series of new ML techniques using NLP, conditional variational autoencoders, active learning, latent-variable Gaussian processes, integrated with Bayesian optimization. Our project has resulted in new predicted MITs compounds and improved understanding of MITs microscopic mechanisms, which in turn will revolutionize microelectronics science to provide energy-saving solutions. Our research has improved both creativity and efficiency in transforming rare-event discoveries of new functional materials to persistent innovations. In addition to open-sourcing the online MIT database and the classification model, the LVGP open source code has been downloaded more than 15,000 times within two years. More than 40 MIT compounds have been identified and many have been pursued experimentally via collaborators. The research results are published in close to 20 collaborative papers in high-impact journals, such as Chem. Mater., Appl. Phys. Rev., Sci. Rep., among others of design space.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Celestial Quantum Error Correction. Part II. From qudits to celestial CFT

A holographic CFT description of asymptotically flat spacetimes inherits vacuum degeneracies and IR divergences from its gravitational dual. We devise a Quantum Error Correcting (QEC) framework to encode both effects as correctable fluctuations on the CFT dual. The framework is physically motivated by embedding a chain of qudits in the so-called Klein spacetime and then taking a continuum 𝑁 → ∞ limit. At finite 𝑁 the qudit chain 1) enjoys a discrete version of celestial symmetries and 2) supports a Gottesman-Kitaev-Preskill (GKP) code. The limit results in hard states with quantized BMS hair in the celestial torus forming the logical subspace, robust under errors induced by soft radiation. Technically, the construction leverages the recently studied 𝑤 1+∞ hierarchy of soft currents and its realization from a sigma model in twistor space.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Extending GPU-accelerated Gaussian integrals in the TeraChem software package to f type orbitals: Implementation and applications

Here, the increasing availability of graphics processing units (GPUs) for scientific computing has prompted interest in accelerating quantum chemical calculations through their use. However, the complexity of integral kernels for high angular momentum basis functions often limits the utility of GPU implementations with large basis sets or for metal containing systems. In this work, we report the implementation of f function support in the GPU-accelerated TeraChem software package through the development of efficient kernels for the evaluation of Hamiltonian integrals. The high efficiency of the resulting code is demonstrated through density functional theory (DFT) calculations on increasingly large organic molecules and transition metal complexes, as well as coupled cluster singles and doubles calculations on water clusters. Preliminary investigations into Ni(I) catalysis with DFT and the photochemistry of MnH(CH 3 ) with complete active space self-consistent field are also carried out. Overall, our GPU-accelerated software appears to be well-suited for fast simulation of large transition metal containing systems, as well as organic molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Accuracy of HVAC Load Predictions: Validation of EnergyPlus and DOE-2 using FLEXLAB Measurements

The aim of the project reported here was to better understand the level of accuracy of three building energy simulation (BES) engines (‘engines’) — EnergyPlus™, DOE-2.1e, and DOE-2.2 — by identifying and investigating significant deviations between the performance predicted by these engines and actual performance as measured in the FLEXLAB® test facility at Lawrence Berkeley National Laboratory (LBNL). The specific test conditions included some of those prescribed in ANSI/ASHRAE Standard 140 - Standard Method of Test for the Evaluation of Building Energy Analysis Computer Programs. Detailed measurements of FLEXLAB performance, including indoor temperatures and heat fluxes and air-flow and water flow rates and temperatures in the Heating, Ventilating and Air Conditioning (HVAC) system, together with hourly weather data, were recorded and used in analyzing the simulation results from EnergyPlus v8.8, DOE-2.2 v3.65 and DOE-2.1e v127. These engines are commonly used in the United States for building energy code compliance, federal, state, and utility incentives programs, as well as energy efficient design of new buildings and energy retrofit of existing buildings. Seven conventional overhead mixing ventilation scenarios were tested and each engine was found to have a similar level of agreement with the measurements of space-level heating and sensible cooling loads. These results provide useful information regarding the accuracy of these engines in predicting the cooling and heating load elements of whole building energy performance. This information is intended for practitioners who are concerned about transitioning between simulation tools with different engines and for managers of utility programs leveraging these tools for evaluating and/or projecting measure savings to be incentivized under their programs. The results of the comparisons of simulated and measured performance indicate that the predictions from all three engines are not significantly different. The 24-hour average value of the absolute mean bias indicates the likely magnitude of the error in any particular case. The average mean bias is reduced by cancelation of overprediction in one case by underprediction in another. The daytime absolute mean biases, which may be more important for both energy performance and occupant comfort, are ~6%, presumably because of the greater complexity involved in simulating in the presence of solar radiation. EnergyPlus typically overpredicts the cooling load and/or underpredicts the heating load by ~1.5% and the DOE-2 engines typically underpredict the cooling load by approximately the same amount. The Root Mean Square Error is relatively more sensitive to shorter term variations in the difference between predicted and measured loads; the three engines have similar values, ~10%, suggesting that the uncertainties in their predictions of peak loads may also be similar in magnitude. The implication of these results is that users, both designers and program analysts, can use EnergyPlus, DOE-2.1e, or DOE-2.2 to model conventional commercial buildings equipped with overhead mixing ventilation with a similar level of confidence. Further work is required to better understand the variability in the level of agreement between the engine predictions and FLEXLAB measurements, where a particular engine will agree well with FLEXLAB in some cases and not so well in others and another engine will agree or disagree in different cases. As the sources of this variability are identified and eliminated or reduced significantly, it is recommended that the experimental capabilities and methods developed in the study reported here should be applied to validating heating and cooling load calculations for spaces with different types of furniture and miscellaneous loads. These methods should then be applied to low energy space conditioning systems in EnergyPlus including, in particular, radiant slab and radiant ceiling panel cooling and heating systems and ‘mixed mode’ systems that combine mechanical cooling and natural ventilation systems, focusing on controls, including control of thermal mass. The work reported here addresses the conventional method of heating and cooling occupied spaces; other methods, such as the use of radiant heating and cooling systems have the potential to provide equivalent occupant comfort, or better, with lower energy consumption. These systems are addressed more explicitly in EnergyPlus but there is a need for empirical validation to give users the same level of confidence in modeling these systems that they have, or should have, in modeling conventional systems, based on the results presented here.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Benchmark Testing on the IBM-Q Network

The goal of this project is to evaluate a proposed set of candidate benchmarks being developed by the Standards and Performance Metrics Technical Advisory Group (TAG) of the Quantum Economic Development Consortium (QED-C), of which LANL is a member. The QED-C Standards and Performance Metrics TAG has developed implementations of several benchmark codes with the hope and expectation that these codes will be helpful to QED-C members interested in investigating various quantum computer platforms. The benchmark set will be run on LANL’s access to the IBM-Q system with the intent to evaluate the set for scalability, correct execution, and coverage of the application space. The goal is for the QED-C Standards and Performance Metrics TAC to be able to produce a coherent, consistent, scalable set of benchmarks that will run on multiple quantum computing platforms and will be available to members of QED-C, including LANL.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Replacing non-biomedical concepts improves embedding of biomedical concepts

Embeddings are semantically meaningful representations of words in a vector space, commonly used to enhance downstream machine learning applications. Traditional biomedical embedding techniques often replace all synonymous words representing biological or medical concepts with a unique token, ensuring consistent representation and improving embedding quality. However, the potential impact of replacing non-biomedical concept synonyms has received less attention. Embedding approaches often employ concept replacement to replace concepts that span multiple words, such as non-small-cell lung carcinoma, with a single concept identifier (e.g., D002289). Also, all synonyms of each concept are merged into the same identifier. Here, we additionally leveraged WordNet to identify and replace sets of non-biomedical synonyms with their most common representatives. This combined approach aimed to reduce embedding noise from non-biomedical terms while preserving the integrity of biomedical concept representations. We applied this method to 1,055 biomedical concept sets representing molecular signatures or medical categories and assessed the mean pairwise distance of embeddings with and without non-biomedical synonym replacement. A smaller mean pairwise distance was interpreted as greater intra-cluster coherence and higher embedding quality. Embeddings were generated using the Word2Vec algorithm applied to a corpus of 10 million PubMed abstracts. Our results demonstrate that the addition of non-biomedical synonym replacement reduced the mean intra-cluster distance by an average of 8%, suggesting that this complementary approach enhances embedding quality. Future work will assess its applicability to other embedding techniques and downstream tasks. Python code implementing this method is provided under an open-source license.

algorithms↗