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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 217 records · Page 12

Deep-freeze graph training for latent learning

Scientific and engineering advances are primarily driven by multi-tier conceptual constructs and conditional theoretical frameworks. The theories allow predictions of hypothetical system responses, given a set of approximate conditions (ranges of applicability) imposed on latent parameters that cannot be measured directly. Learning to estimate the latent variables (Latent Learning) helps to pinpoint the anticipated range-edge anomalies and improves the confidence in interpretation, interpolation and extrapolation of limited experimental data. Due to high dimensionality and extreme non-linearity of the materials science problems, very large datasets are typically required for conventional data-driven model development. The vital experimental data collection, particularly on microstructural phases, is very challenging, which makes it difficult to compile a high-quality database. Incorporation of the domain knowledge into the computational graph structure, initialization and optimization processes presents a viable mechanism for developing accurate models, with limited datasets. Furthermore, this study successfully utilized the approach to build the Deep Freeze Graph (DeepFreG) by mapping known causality relationships and by digitizing empirical domain knowledge for Latent Learning (LL), with specific applications in materials science.

36 MATERIALS SCIENCE↗

Modeling Phase Equilibrium of Common Sugars Glucose, Fructose, and Sucrose in Mixed Solvents

The industrial processing of sugars and sugar-containing mixtures is gaining widespread use as a form of renewable manufacturing from biomass. To aid in process modeling for design and optimization, a commonly available thermodynamic model is needed that describes the phase equilibrium of these compounds. This work compiles and compares models for solid–liquid and vapor–liquid phase equilibrium from the available data for the representative sugars glucose, fructose, and sucrose in the representative solvents water, methanol, and ethanol, including data for multisugar, multisolvent systems. Additionally, the nonrandom two-liquid (NRTL) model was chosen for these systems because of its widespread use in industry and the availability of parameters for many solvents and cosolutes. The association-NRTL (aNRTL) model was investigated as an improvement for modeling sugars, which may experience a high degree of association because of their many hydroxy groups. Both models accurately capture the data and are able to predict the behavior of multisugar systems with only solute–solvent interaction parameters. The aNRTL model shows an improvement over the baseline NRTL model that is most significant for sucrose, the component with the highest association strength, and least significant for fructose, which has the lowest association strength.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Knowledge Beacons: Web services for data harvesting of distributed biomedical knowledge

The continually expanding distributed global compendium of biomedical knowledge is diffuse, heterogeneous and huge, posing a serious challenge for biomedical researchers in knowledge harvesting: accessing, compiling, integrating and interpreting data, information and knowledge. In order to accelerate research towards effective medical treatments and optimizing health, it is critical that efficient and automated tools for identifying key research concepts and their experimentally discovered interrelationships are developed. As an activity within the feasibility phase of a project called “Translator” (https://ncats.nih.gov/translator) funded by the National Center for Advancing Translational Sciences (NCATS) to develop a biomedical science knowledge management platform, we designed a Representational State Transfer (REST) web services Application Programming Interface (API) specification, which we call a Knowledge Beacon. Knowledge Beacons provide a standardized basic API for the discovery of concepts, their relationships and associated supporting evidence from distributed online repositories of biomedical knowledge. This specification also enforces the annotation of knowledge concepts and statements to the NCATS endorsed the Biolink Model data model and semantic encoding standards (https://biolink.github.io/biolink-model/). Implementation of this API on top of diverse knowledge sources potentially enables their uniform integration behind client software which will facilitate research access and integration of biomedical knowledge.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Molecular Symmetry in VQE: A Dual Approach for Trapped-Ion Simulations of Benzene

Understanding complex chemical systems—such as biomolecules, catalysts, and novel materials—is a central goal of quantum simulations. Near-term strategies hinge on the use of variational quantum eigensolver (VQE) algorithms combined with a suitable ansatz. However, straightforward application of many chemically-inspired ansatze yields prohibitively deep circuits. In this work, we employ several circuit optimization methods tailored for trapped-ion quantum devices to enhance the feasibility of intricate chemical simulations. The techniques aim to lessen the depth of the unitary coupled cluster with singles and doubles (uCCSD) ansatz's circuit compilation, a considerable challenge on current noisy quantum devices. Furthermore, we use symmetry-inspired classical post-selection methods to further refine the outcomes and minimize errors in energy measurements, without adding quantum overhead. Our strategies encompass optimal mapping from orbital to qubit, term reordering to minimize entangling gates, and the exploitation of molecular spin and point group symmetry to eliminate redundant parameters. The inclusion of error mitigation via post-selection based on known molecular symmetries improves the results to near milli-Hartree accuracy. These methods, when applied to a benzene molecule simulation, enabled the construction of an 8-qubit circuit with 69 two-qubit entangling operations, pushing the limits for variational quantum eigensolver (VQE) circuits executed on quantum hardware to date. 1 1 This manuscript has been authored in part by UT-Battelle, LLC, under contract DE-AC05-000R22725 with the US Department of Energy (DOE). The publisher acknowledges the US government license to provide public access under the DOE Public Access Plan(https://energy.gov/doe-public-access-plan).

Goings, Joshua↗

Radiological Characterization for Decommissioning: International Good Practice and Experience - 18396

The 'Task Group on Radiological Characterization for Decommissioning (TGRCD)' functions under the umbrella of the Nuclear Energy Agency' (NEA) 'Working Party on Decommissioning and Dismantling (WPDD),' which is currently reporting to NEA Radioactive Waste Management Committee (RWMC). The TGRCD task group, which is composed of international experts, has been working since 2014 on a commitment to provide a high-level guidance for characterization practitioners working in nuclear decommissioning. The work has focused on facility characterization from a waste and materials perspective. Radiological characterization is a key activity enabling planning and implementation of decommissioning of nuclear facilities. Effective characterization allows the extent, location and nature of contamination to be determined providing crucial information to facilitate facility dismantling, the management of material and arising waste, protection of workers, the public, the environment and associated cost estimation. The report is written for characterization practitioners who carry out the tactical planning, preparation, optimization and implementation of characterization to support the decommissioning of nuclear facilities and the management of associated materials and waste. It compiles recent experience of NEA member countries in radiological characterization, including the experience of international experts and practitioners; the learning from international case studies and international conferences; and national approaches to the application of international and national regulations, standards and guidance documents. Using this comprehensive approach and evaluation studies, the report identifies relevant good practices and sets out set out practical guidance covering all stages of the characterization process as related to decommissioning. This paper provides a summary of the work conducted and the main findings from the detailed report. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

ROSE Compiler Framework

The purpose of the ROSE Complier Framework Is to automate source code porting, source and binary code analysis, and source code translations such as platform optimization, binary code analysis, Identification of source code and binary code vulnerablllttes.

Quinlan, Dan↗

Methods to Track Effective Doses from Airborne Radioactive Emissions for Compliance with 40 CFR 61, SUBPART H

US Department of Energy national laboratories can play an integral role in not only the advancement of science but also in the treatment of various medical conditions through research and development activities conducted at radioisotope production facilities. Here, a project has been underway at Oak Ridge National Laboratory since 2016 whose mission is to produce and supply the radioisotope 227 Ac, which is used in a radiopharmaceutical developed to treat certain types of prostate cancer and bone metastases. Production activities result in the environmental release of airborne radioactive emissions, which are governed by Clean Air Act regulations described in 40 CFR Part 61, Subpart H. Stack 3039, the source that emits radioactive effluents from 227 Ac production, is subject to additional requirements outlined in American National Standards Institute (ANSI) N13.1-1969 due to its grandfathered status. Radioactive emissions are limited to levels below those that would cause annual compliance dose standards for members of the public to be exceeded and stack 3039 to lose its grandfathered status. To allow for maximum production of 227 Ac without exceeding relevant dose limits, monthly tracking of project emissions and resulting CAP88-PC modeled effective doses to a maximally exposed individual have been implemented. Four years of tracking data were compiled and analyzed to identify additional methods that could be used to estimate project doses more frequently, potentially further optimizing 227 Ac production while maintaining compliance with applicable regulations.

atmospheric emissions↗

AXI4MLIR: User-Driven Automatic Host Code Generation for Custom AXI-Based Accelerators

Tensor algebra operations represent an important class of algorithms used across many applications, including machine learning, scientific computing, and data analytics. As a result, the efficient generation of custom accelerators for tensor operations has received increased attention. Previous efforts have produced automated tools enabling users to prototype and explore optimized accelerators. However, little effort has been focused on the host-accelerator interaction in these tools. Efficient use of hardware accelerators requires knowledge about the accelerator's capabilities (operations, data formats, and opcode support), the host CPU microarchitecture (e.g., memory hierarchy), the host-accelerator interface, and the application's features (which code regions should be mapped onto an accelerator). Manually rewriting the original applications to facilitate improved custom accelerator mapping is an error-prone and time-consuming endeavor. To cope with this, we propose AXI4MLIR, a new framework to automatically generate and optimize the communication between the host CPU and arbitrary accelerators that implement linear algebra algorithms. AXI4MLIR extends the MLIR compiler framework to automatically generate efficient host-accelerator driver code for accelerators with AXI-based interfaces. Our compiler extensions enable automatic driver code generation while carefully considering the host's memory hierarchy and target accelerator features. To demonstrate the flexibility and utility of AXI4MLIR, we test it with diverse use cases that include different types of accelerators, tiling scenarios, and dataflow schemes. We compare our experimental results to manual implementations of host-accelerator driver code and find that our approach can reduce CPU cache references by 56% and deliver up to a 1.65x speedup.

Bohm Agostini, Nicolas↗

Optimization of Simultaneous Measurement for Variational Quantum Eigensolver Applications

Variational quantum eigensolver (VQE) is a promising algorithm suitable for near-term quantum computers. VQE aims to approximate solutions to exponentially-sized optimization problems by executing a polynomial number of quantum sub-problems. However, the number of subproblems scales as N-4 for typical problems of interest-a daunting growth rate that poses a serious limitation for emerging applications such as quantum computational chemistry. We mitigate this issue by exploiting the simultaneous measurability of subproblems corresponding to commuting terms. Our technique transpiles VQE instances into a format optimized for simultaneous measurement, ultimately yielding 8-30x lower cost. Our work also encompasses a synthesis tool for compiling simultaneous measurement circuits with minimal overhead. We demonstrate experimental validation of our techniques by estimating the ground state energy of deuteron with a quantum computer. We also investigate the underlying statistics of simultaneous measurement and devise an adaptive strategy for mitigating harmful covariance terms.

quantum computing↗

SODA Synthesizer: an Open-source, Multi-level, Modular, Extensible Compiler from High-level Frameworks to Silicon

The SODA Synthesizer is an open-source modular, end-to-end hardware compiler framework. The SODA frontend, developed in MLIR, performs system-level design, code partitioning, and high-level optimizations to prepare the specifications for the hardware synthesis. The backend is based on a state-of-the-art high-level synthesis tool, and generates the final hardware design. The backend can interface with logic synthesis tools for field programmable gate arrays or with commercial and open-source logic synthesis tools for application-specific integrated circuits. We discuss the opportunities and challenges in integrating with commercial and open-source tools both at the frontend and backend, and the unique opportunities that an open-source hardware design ecosystem provides.

Bohm Agostini, Nicolas↗

IPEAT+: A Built-In Optimization and Automatic Calibration Tool of SWAT+

For almost 30 years, the Soil and Water Assessment Tool (SWAT) has been successfully implemented to address issues around various scientific subjects in the world. On the other hand, it has been reaching to the limit of potential flexibility in further development by the current structure. The new generation SWAT, dubbed SWAT+, was released recently with entirely new coding features. SWAT+ is designed to have far more advanced functions and capacities to handle challenging watershed modeling tasks for hydrologic and water quality processes. However, it is still inevitable to conduct model calibration before the SWAT+ model is applied to engineering projects and research programs. The primary goal of this study is to develop an open-source, easy-to-operate automatic calibration tool for SWAT+, dubbed IPEAT+ (Integrated Parameter Estimation and Uncertainty Analysis Tool Plus). There are four major advantages: (i) Open-source code to general users; (ii) compiled and integrated directly with SWAT+ source code as a single executable; (iii) supported by the SWAT developer group; and, (iv) built with efficient optimization technique. The coupling work between IPEAT+ and SWAT+ is fairly simple, which can be conducted by users with minor efforts. IPEAT+ will be regularly updated with the latest SWAT+ revision. If users would like to integrate IPEAT+ with various versions of SWAT+, only few lines in the SWAT+ source code are required to be updated. IPEAT+ is the first automatic calibration tool integrated with SWAT+ source code. Users can take advantage of the tool to pursue more cutting-edge and forward-thinking scientific questions.

54 ENVIRONMENTAL SCIENCES↗

Controlling error orientation to improve quantum algorithm success rates

The success probability of a quantum algorithm constructed from noisy quantum gates cannot be accurately predicted from single-parameter metrics that compare noisy and ideal gates. We illustrate this concept by examining a system with coherent errors and comparing algorithm success rates for different choices of two-qubit gates that are constructed from composite pulse sequences, where the residual gate errors are related by a unitary transformation. As a result, all of the sequences have the same error relative to the ideal gate under any distance measure that is invariant under unitary transformations. However, the circuit success can vary dramatically by choosing error orientations that do not affect the final outcome and error orientations that cancel between conjugate controlled-nots, as demonstrated here with Clifford circuits, compiled Toffoli gates, and quantum simulation algorithms. Furthermore, the results point to the utility of both minimizing the error and optimizing the error direction and also to the advantages of using multiple control sequences for the same gate type within a single algorithm.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Panda: A Compiler Framework for Concurrent CPU $+$ GPU Execution of 3D Stencil Computations on GPU-accelerated Supercomputers

We present a new compiler framework for truly heterogeneous 3D stencil computation on GPU clusters. Our framework consists of a simple directive-based programming model and a tightly integrated source-to-source compiler. Annotated with a small number of directives, sequential stencil C codes can be automatically parallelized for large-scale GPU clusters. The most distinctive feature of the compiler is its capability to generate hybrid MPI$+$ CUDA$+$ OpenMP code that uses concurrent CPU$+$ GPU computing to unleash the full potential of powerful GPU clusters. The auto-generated hybrid codes hide the overhead of various data motion by overlapping them with computation. Test results on the Titan supercomputer and the Wilkes cluster show that auto-translated codes can achieve about 90 % of the performance of highly optimized handwritten codes, for both a simple stencil benchmark and a real-world application in cardiac modeling. The user-friendliness and performance of our domain-specific compiler framework allow harnessing the full power of GPU-accelerated supercomputing without painstaking coding effort.

97 MATHEMATICS AND COMPUTING↗

Mammalian Chromosome Analysis and Sorting by Flow Cytometry

The analysis of chromosomes by flow cytometry is termed flow cytogenetics, and it involves the analysis and sorting of single mitotic chromosomes in suspension. The study of flow karyograms provides insight into chromosome number and structure to provide information on chromosomal DNA content and can enable the detection of deletions, translocations, or any forms of aneuploidy. Beyond its clinical applications, flow cytogenetics greatly contributed to the Human Genome Project through the ability to sort pure populations of chromosomes for gene mapping, cloning, and the construction of DNA libraries. Maximizing the potential of these important applications of flow cytogenetics relies on precise instrument setup and optimal sample processing, both of which impact the accuracy and quality of the data that are generated. This article is a compilation of the existing protocols that describe the stepwise methodology of accumulating, isolating, and staining metaphase chromosomes to prepare single-chromosome suspensions for flow cytometric analysis and sorting. Although the chromosome preparation protocols have remained largely unchanged, cytometer technology has advanced dramatically since these protocols were originally developed. Advances in cytometry technologies offer new and exciting approaches for understanding and monitoring chromosomal aberrations, but the hallmark of these protocols remains their simplicity in methodologies and reagent requirements and the accuracy of data resolvable to every chromosome of the cell.

59 BASIC BIOLOGICAL SCIENCES↗

COMET: A Domain-Specific Compilation of High-Performance Computational Chemistry

The computational power increases over the past decades have greatly enhanced the ability to simulate chemical reactions and understand ever more complex transformations. Tensor contractions are the fundamental computational building block of these simulations. These simulations have often been tied to one platform and restricted in generality by the interface provided to the user. The expanding prevalence of accelerators and researcher demands necessitate a more general approach which is not tied to specific hardware or requires contortion of algorithms to specific hardware platforms. In this paper we present COMET, a domain-specific programming language and compiler infrastructure for tensor contractions targeting heterogeneous accelerators. We present a system of progressive lowering through multiple layers of abstraction and optimization that achieves up to 1.98×speedup for 30 tensor contractions commonly used in computational chemistry and beyond.

Mutlu, Erdal↗

Community Data Mining Approach for Surface Complexation Database Development

This paper presents a comprehensive data-to-model workflow, including a findable, accessible, interoperable, reusable (FAIR) community sorption database (newly developed LLNL Surface Complexation/Ion Exchange (L-SCIE) database) along with a data fitting workflow to efficiently optimize surface complexation reaction constants with multiple surface complexation model (SCM) constructs. This workflow serves as a universal framework to mine, compile, and analyze large numbers of published sorption data as well as to estimate reaction constants for parameterizing reactive transport models. Here the framework includes (1) data digitization from published papers, (2) data unification including unit conversions, and (3) data-model integration and reaction constant estimation using geochemical software PHREEQC coupled with the universal parameter estimation code PEST. We demonstrate our approach using an analysis of U(VI) sorption to quartz based on a first L-SCIE implementation, concluding that a multisite SCM construct with carbonate surface species yielded the best fit to community data. Surface complexation reaction constants extracted from this approach captured all available sorption data available in the literature and provided insight into previously published reaction constants and surface complexation model constructs. The L-SCIE sorption database presented herein allows for automating this approach across a wide range of metals and minerals and implementing novel machine learning approaches to reactive transport in the future.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

ExaSat: An Exascale Static Analysis Tool (ExaSat) v1.0

The ExaSAT framework automates the extraction of parameterized performance models directly from source code using compiler analysis. Its parameterized analytic model enables quantitative evaluation of a broad range of hardware design trade-offs and software optimizations on a variety of different performance metrics, with a primary focus on data movement as a metric. ExaSAT analysis provides insights in the hardware and software tradeoffs and lays the groundwork for exploring a more targeted set of design points using cycle-accurate architectural simulators and emulators.

Chan, Cy↗

ExaSAT: An exascale co-design tool for performance modeling

One of the emerging challenges to designing HPC systems is understanding and projecting the requirements of exascale applications. In order to determine the performance consequences of different hardware designs, analytic models are essential because they can provide fast feedback to the co-design centers and chip designers without costly simulations. However, current attempts to analytically model program performance typically rely on the user manually specifying a performance model. Here we introduce the ExaSAT framework that automates the extraction of parameterized performance models directly from source code using compiler analysis. The parameterized analytic model enables quantitative evaluation of a broad range of hardware design trade-offs and software optimizations on a variety of different performance metrics, with a primary focus on data movement as a metric. Finally, we demonstrate the ExaSAT framework’s ability to perform deep code analysis of a proxy application from the Department of Energy Combustion Co-design Center to illustrate its value to the exascale co-design process. ExaSAT analysis provides insights into the hardware and software trade-offs and lays the groundwork for exploring a more targeted set of design points using cycle-accurate architectural simulators.

97 MATHEMATICS AND COMPUTING↗