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DOE OSTI2022

Scaling quantum approximate optimization on near-term hardware

The quantum approximate optimization algorithm (QAOA) is an approach for near-term quantum computers to potentially demonstrate computational advantage in solving combinatorial optimization problems. However, the viability of the QAOA depends on how its performance and resource requirements scale with problem size and complexity for realistic hardware implementations. Here, we quantify scaling of the expected resource requirements by synthesizing optimized circuits for hardware architectures with varying levels of connectivity. Assuming noisy gate operations, we estimate the number of measurements needed to sample the output of the idealized QAOA circuit with high probability. We show the number of measurements, and hence total time to solution, grows exponentially in problem size and problem graph degree as well as depth of the QAOA ansatz, gate infidelities, and inverse hardware graph degree. These problems may be alleviated by increasing hardware connectivity or by recently proposed modifications to the QAOA that achieve higher performance with fewer circuit layers.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Complexity-calibrated benchmarks for machine learning reveal when prediction algorithms succeed and mislead

Abstract Recurrent neural networks are used to forecast time series in finance, climate, language, and from many other domains. Reservoir computers are a particularly easily trainable form of recurrent neural network. Recently, a “next-generation” reservoir computer was introduced in which the memory trace involves only a finite number of previous symbols. We explore the inherent limitations of finite-past memory traces in this intriguing proposal. A lower bound from Fano’s inequality shows that, on highly non-Markovian processes generated by large probabilistic state machines, next-generation reservoir computers with reasonably long memory traces have an error probability that is at least $$\sim 60\%$$ ∼ 60 % higher than the minimal attainable error probability in predicting the next observation. More generally, it appears that popular recurrent neural networks fall far short of optimally predicting such complex processes. These results highlight the need for a new generation of optimized recurrent neural network architectures. Alongside this finding, we present concentration-of-measure results for randomly-generated but complex processes. One conclusion is that large probabilistic state machines—specifically, large $$\epsilon$$ ϵ -machines—are key to generating challenging and structurally-unbiased stimuli for ground-truthing recurrent neural network architectures.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Synthesis and characterization of imidazolium-mediated Tröger's base containing poly(amide)-ionenes and composites with ionic liquids for CO 2 separation membranes

Considerable attention has been given to polymeric membranes either containing, or built from, ionic liquids (ILs) in gas separation processes due to their selective separation of CO 2 molecules. Achieving high-performance CO 2 separation membranes with enhanced permeability and selectivity relies mainly on rationally designing the molecular substructure and molecular composition of the polymer matrix. In this work, we have exclusively explored a facile synthetic route to incorporate aromatic amide linkages onto an ionene backbone derived from imidazolium-mediated Tröger's base moieties, yielding a novel rigid polyamide-ionene material (“Im-TB-PA ionene”). We have optimized two novel Im-TB-PA ionene polymers via Menshutkin reactions between N,N'-(1,4-phenylene)bis(4-(chloromethyl)benzamide) and equimolar amounts of two isomeric diimidazole-functionalized Tröger's base monomers with ‘ortho’ or ‘para’ regiochemistry. The two resulting Im-TB(o&p)-PA ionenes exhibited high molecular weights and excellent solubilities in polar organic solvents, serving homogeneous and mechanically stable blend membranes with “free” ILs. The structural and physical properties, as well as the gas separation behaviors of both the Im-TB(o&p)-PA ionenes and their IL composite counterparts ([Im-TB(o&p)-PA] + [IL]), were further extensively investigated. The membrane with an optimal composition and polymer architecture ([Im-TB(o)-PA] + [IL]) exhibited outstanding permselectivites for CO 2 /CH 4 (46.73), CO 2 /N 2 (51.74), and CO 2 /H 2 (4.38) gas pairs together with the best CO 2 permeability of 47.2 barrer. Altogether, this study provides a promising strategy to explore the benefits of Im-TB-PA ionenes to separate CO 2 from flue gas, natural gas, and syngas streams, while opening new possibilities in polymer design with strong candidate materials for other practical applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Scalable open-air deposition of compact ETL TiO x on perovskite for fullerene-free solar cells

We report a scalable, low-temperature TiO x electron transport layer (ETL) produced directly on top of perovskite in an inverted architecture device by an open-air chemical vapor deposition (OA-CVD) process. The OA-CVD pyrolysis of a titanium ethoxide precursor forms a fully inorganic, conformal, and compact TiO x film. The resultant film is mechanically robust and exhibits a fracture toughness 30-fold higher than commonly used fullerene-based ETL films. The TiO x is an effective barrier layer against environmental degradation—unencapsulated devices with the TiO x ETL retain 60% of their initial efficiency after 1000 hours in ambient aging conditions—compared to devices with a fullerene ETL which were inoperable after 144 hours. Inverted architecture devices with an optimized TiO x ETL thickness of 70 nm exhibited high open-circuit voltages of 1.08 V. We comment on the photocatalytic properties of TiO x and the influence of an amorphous film on maximum power point stability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Pre-training Vision Models for the Classification of Alerts from Wide-field Time-domain Surveys

Modern wide-field time-domain surveys facilitate the study of transient, variable and moving phenomena by conducting image differencing and relaying alerts to their communities. Machine learning tools have been used on data from these surveys and their precursors for more than a decade, and convolutional neural networks (CNNs), which make predictions directly from input images, saw particularly broad adoption through the 2010s. Since then, continually rapid advances in computer vision have transformed the standard practices around using such models. It is now commonplace to use standardized architectures pre-trained on large corpora of everyday images (e.g., ImageNet). In contrast, time-domain astronomy studies still typically design custom CNN architectures and train them from scratch. Here, we explore the effects of adopting various pre-training regimens and standardized model architectures on the performance of alert classification. We find that the resulting models match or outperform a custom, specialized CNN like what is typically used for filtering alerts. Moreover, our results show that pre-training on galaxy images from Galaxy Zoo tends to yield better performance than pre-training on ImageNet or training from scratch. We observe that the design of standardized architectures are much better optimized than the custom CNN baseline, requiring significantly less time and memory for inference despite having more trainable parameters. On the eve of the Legacy Survey of Space and Time and other image-differencing surveys, these findings advocate for a paradigm shift in the creation of vision models for alerts, demonstrating that greater performance and efficiency, in time and in data, can be achieved by adopting the latest practices from the computer vision field.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

Ultrastructural cellular signatures: does cellular form follow function?

In his watershed 1896 essay The Tall Office Building Artistically Considered, protomodern architect Louis Sullivan famously declared that ‘form follows function’. Could this concept also hold true in biology? Have cells, through evolutionary optimization, adopted a 3D architecture (‘form’) that reflects their function? Or, to keep with the architectural metaphor, how does ‘form’ relate to the cell’s ‘intended function or purpose’? Is there an ultrastructural signature that reflects the ‘constraints and requirements’ of a cell’s function in its specific spatial and temporal context?

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Optimization-Based Deconfliction of Distribution System Applications

Power distribution systems are transitioning towards a future with large numbers of controllable grid-edge devices and distributed generation, as well as more complex operational objectives. This evolution requires a new distribution management approach, and modular applications can play a significant role. Thus, new strategies to coordinate independent applications with diverging operational goals are necessary. In this paper, we propose a novel optimization-based deconflictor to facilitate coordination in future advanced distribution management systems.

application deconfliction, power system optimizati↗

DOE OSTI2024

Anticipating Optical Availability in Hybrid RF/FSO Links Using RF Beacons and Deep Learning

Radiofrequency (RF) communications offer reliable but low data rates and energy-inefficient satellite links, while free-space optical (FSO) promises high bandwidth but struggles with disturbances imposed by atmospheric effects. A hybrid RF/FSO architecture aims to achieve optimal reliability along with high data rates for space communications. Accurate prediction of dynamic ground-to-satellite FSO link availability is critical for routing decisions in low-earth orbit constellations. In this paper, we propose a system leveraging ubiquitous RF links to proactively forecast FSO link degradation prior to signal drops below threshold levels. This enables pre-calculation of rerouting to maximally maintain high data rate FSO links throughout the duration of weather effects. We implement a supervised learning model to anticipate FSO attenuation based on the analysis of RF patterns. Through the simulation of a dense lower earth orbit (LEO) satellite constellation, we demonstrate the efficacy of our approach in a simulated satellite network, highlighting the balance between predictive accuracy and prediction duration. An emulated cloud attenuation model is proposed to provide insight into the temporal profiles of RF signals and their correlation to FSO channel dynamics. Our investigation sheds light on the trade-offs between prediction horizon and accuracy arising from RF beacon numbers and proximity.

FSO availability↗

DOE OSTI2020

Scalable Open-Air Deposition of Compact ETL TiOx on Perovskite for Fullerene-Free Solar Cells

We report on a scalable, low-temperature TiOx electron transport layer (ETL) produced directly on top of perovskite in an inverted architecture device by an open-air chemical vapor deposition (OA-CVD) process. The OA-CVD pyrolysis of a titanium ethoxide precursor forms a fully inorganic, conformal, and compact TiOx film. The resultant film is mechanically robust and exhibits a fracture toughness 30-fold higher than commonly used fullerene-based ETL films. The TiOx is an effective barrier layer against environmental degradation—unencapsulated devices with the TiOx ETL retain 60% of their initial efficiency after 1000 hours in ambient aging conditions—compared to devices with a fullerene ETL which were inoperable after 144 hours. Inverted architecture devices with an optimized TiOx ETL thickness of 70nm exhibited high open-circuit voltages of 1.08V. We comment on the photocatalytic properties of TiOx and the influence of an amorphous film on maximum power point stability.

Chen, Justin↗

NASA NTRS1986

Stencils and problem partitionings: Their influence on the performance of multiple processor systems

Given a discretization stencil, partitioning the problem domain is an important first step for the efficient solution of partial differential equations on multiple processor systems. Partitions are derived that minimize interprocessor communication when the number of processors is known a priori and each domain partition is assigned to a different processor. This partitioning technique uses the stencil structure to select appropriate partition shapes. For square problem domains, it is shown that non-standard partitions (e.g., hexagons) are frequently preferable to the standard square partitions for a variety of commonly used stencils. This investigation is concluded with a formalization of the relationship between partition shape, stencil structure, and architecture, allowing selection of optimal partitions for a variety of parallel systems.

Reed, D. A.↗

NASA NTRS1987

Stencils and problem partitionings - Their influence on the performance of multiple processor systems

Reed, Daniel A.↗

NASA NTRS1993

Parallel computing for probabilistic fatigue analysis

This paper presents the results of Phase I research to investigate the most effective parallel processing software strategies and hardware configurations for probabilistic structural analysis. We investigate the efficiency of both shared and distributed-memory architectures via a probabilistic fatigue life analysis problem. We also present a parallel programming approach, the virtual shared-memory paradigm, that is applicable across both types of hardware. Using this approach, problems can be solved on a variety of parallel configurations, including networks of single or multiprocessor workstations. We conclude that it is possible to effectively parallelize probabilistic fatigue analysis codes; however, special strategies will be needed to achieve large-scale parallelism to keep large number of processors busy and to treat problems with the large memory requirements encountered in practice. We also conclude that distributed-memory architecture is preferable to shared-memory for achieving large scale parallelism; however, in the future, the currently emerging hybrid-memory architectures will likely be optimal.

Sues, Robert H.↗

NASA NTRS1991

Low power signal processing research at Stanford

This paper gives an overview of the research being conducted at Stanford University's Space, Telecommunications, and Radioscience Laboratory in the area of low energy computation. It discusses the work we are doing in large scale digital VLSI neural networks, interleaved processor and pipelined memory architectures, energy estimation and optimization, multichip module packaging, and low voltage digital logic.

Burr, J.↗

NASA NTRS2001

Flight Computer Processing Avionics for Space Station Microgravity Experiments: A Risk Assessment of Commercial Off-the-Shelf Utilization

NASA/Marshall Space Flight Center (MSFC) is continually looking for ways to reduce the costs and schedule and minimize the technical risks during the development of microgravity programs. One of the more prominent ways to minimize the cost and schedule is to use off-the-shelf hardware (OTS). However, the use of OTS often increases the risk. This paper addresses relevant factors considered during the selection and utilization of commercial off-the-shelf (COTS) flight computer processing equipment for the control of space station microgravity experiments. The paper will also discuss how to minimize the technical risks when using COTS processing hardware. Two microgravity experiments for which the COTS processing equipment is being evaluated for are the Equiaxed Dendritic Solidification Experiment (EDSE) and the Self-diffusion in Liquid Elements (SDLE) experiment. Since MSFC is the lead center for Microgravity research, EDSE and SDLE processor selection will be closely watched by other experiments that are being designed to meet payload carrier requirements. This includes the payload carriers planned for the International Space Station (ISS). The purpose of EDSE is to continue to investigate microstructural evolution of, and thermal interactions between multiple dendrites growing under diffusion controlled conditions. The purpose of SDLE is to determine accurate self-diffusivity data as a function of temperature for liquid elements selected as representative of class-like structures. In 1999 MSFC initiated a Center Director's Discretionary Fund (CDDF) effort to investigate and determine the optimal commercial data bus architecture that could lead to faster, better, and lower cost data acquisition systems for the control of microgravity experiments. As part of this effort various commercial data acquisition systems were acquired and evaluated. This included equipment with various form factors, (3U, 6U, others) and equipment that utilized various bus structures, (VME, PC104, STD bus). This evaluation of hardware was performed in conjunction with a trade study that considered over twenty (20) different factors relevant to the selection of an optimum design approach. These factors included; safety, sizing and timing, radiation hardness and single event upset, power consumption, heat dissipation, size and volume, expected service life, maintainability, heritage, operating systems, requirements for software reuse, availability of compatible interface boards, relative cost, schedule, reliability, EMI/EMC factors, "hot swap" capability, standards for conduction cooling, I/O capabilities, unique carrier requirements and operating system considerations. The approach to evaluate Safety as part of this study included a review of the Preliminary Hazard Analysis (PHA) for each of the experiment designs and a determination of how each hazard could be addressed and eliminated when different processors were selected. This included evaluating various design approaches and trade-offs between fault tolerant designs and fail-safe designs in accordance with NSTS 1700.7B. This will include the results of radiation testing where available. Various operating systems, such as VxWorks, Linux, QNX, and Embedded NT are evaluated and the advantages and disadvantages of their utilization are also addressed. Design implementation strategies for the various operating systems are considered and discussed. This paper presents the results and recommendations from this trade study. Preliminary conclusions from this study are that safety concerns from lack or radiation testing on COTS equipment can be addressed by additional testing and design considerations, the PC104 bus provided adequate I/O for the SDLE and EDSE microgravity experiments, and PC104 bus components offered significant advantages over VME and cPCI for weight and space reductions.

Estes, Howard↗

NASA NTRS2004

The Role of Ontologies in Schema-based Program Synthesis

Program synthesis is the process of automatically deriving executable code from (non-executable) high-level specifications. It is more flexible and powerful than conventional code generation techniques that simply translate algorithmic specifications into lower-level code or only create code skeletons from structural specifications (such as UML class diagrams). Key to building a successful synthesis system is specializing to an appropriate application domain. The AUTOBAYES and AUTOFILTER systems, under development at NASA Ames, operate in the two domains of data analysis and state estimation, respectively. The central concept of both systems is the schema, a representation of reusable computational knowledge. This can take various forms, including high-level algorithm templates, code optimizations, datatype refinements, or architectural information. A schema also contains applicability conditions that are used to determine when it can be applied safely. These conditions can refer to the initial specification, to intermediate results, or to elements of the partially-instantiated code. Schema-based synthesis uses AI technology to recursively apply schemas to gradually refine a specification into executable code. This process proceeds in two main phases. A front-end gradually transforms the problem specification into a program represented in an abstract intermediate code. A backend then compiles this further down into a concrete target programming language of choice. A core engine applies schemas on the initial problem specification, then uses the output of those schemas as the input for other schemas, until the full implementation is generated. Since there might be different schemas that implement different solutions to the same problem this process can generate an entire solution tree. AUTOBAYES and AUTOFILTER have reached the level of maturity where they enable users to solve interesting application problems, e.g., the analysis of Hubble Space Telescope images. They are large (in total around 100kLoC Prolog), knowledge intensive systems that employ complex symbolic reasoning to generate a wide range of non-trivial programs for complex application do- mains. Their schemas can have complex interactions, which make it hard to change them in isolation or even understand what an existing schema actually does. Adding more capabilities by increasing the number of schemas will only worsen this situation, ultimately leading to the entropy death of the synthesis system. The root came of this problem is that the domain knowledge is scattered throughout the entire system and only represented implicitly in the schema implementations. In our current work, we are addressing this problem by making explicit the knowledge from Merent parts of the synthesis system. Here; we discuss how Gruber's definition of an ontology as an explicit specification of a conceptualization matches our efforts in identifying and explicating the domain-specific concepts. We outline the dual role ontologies play in schema-based synthesis and argue that they address different audiences and serve different purposes. Their first role is descriptive: they serve as explicit documentation, and help to understand the internal structure of the system. Their second role is prescriptive: they provide the formal basis against which the other parts of the system (e.g., schemas) can be checked. Their final role is referential: ontologies also provide semantically meaningful "hooks" which allow schemas and tools to access the internal state of the program derivation process (e.g., fragments of the generated code) in domain-specific rather than language-specific terms, and thus to modify it in a controlled fashion. For discussion purposes we use AUTOLINEAR, a small synthesis system we are currently experimenting with, which can generate code for solving a system of linear equations, Az = b.

Bures, Tomas↗

NASA NTRS2009

Using Covariance Analysis to Assess Pointing Performance

A Pointing Covariance Analysis Tool (PCAT) has been developed for evaluating the expected performance of the pointing control system for NASA s Space Interferometry Mission (SIM). The SIM pointing control system is very complex, consisting of multiple feedback and feedforward loops, and operating with multiple latencies and data rates. The SIM pointing problem is particularly challenging due to the effects of thermomechanical drifts in concert with the long camera exposures needed to image dim stars. Other pointing error sources include sensor noises, mechanical vibrations, and errors in the feedforward signals. PCAT models the effects of finite camera exposures and all other error sources using linear system elements. This allows the pointing analysis to be performed using linear covariance analysis. PCAT propagates the error covariance using a Lyapunov equation associated with time-varying discrete and continuous-time system matrices. Unlike Monte Carlo analysis, which could involve thousands of computational runs for a single assessment, the PCAT analysis performs the same assessment in a single run. This capability facilitates the analysis of parametric studies, design trades, and "what-if" scenarios for quickly evaluating and optimizing the control system architecture and design.

Bayard, David↗

NASA NTRS2009

Exploration Life Support Critical Questions for Future Human Space Missions

Exploration Life Support (ELS) is a project under NASA s Exploration Technology Development Program. The ELS Project plans, coordinates and implements the development of advanced life support technologies for human exploration missions in space. Recent work has focused on closed loop atmosphere and water systems for a lunar outpost, including habitats and pressurized rovers. But, what are the critical questions facing life support system developers for these and other future human missions? This paper explores those questions and discusses how progress in the development of ELS technologies can help answer them. The ELS Project includes Atmosphere Revitalization Systems (ARS), Water Recovery Systems (WRS), Waste Management Systems (WMS), Habitation Engineering, Systems Integration, Modeling and Analysis (SIMA), and Validation and Testing, which includes the sub-elements Flight Experiments and Integrated Testing. Systems engineering analysis by ELS seeks to optimize the overall mission architecture by considering all the internal and external interfaces of the life support system and the potential for reduction or reuse of commodities. In particular, various sources and sinks of water and oxygen are considered along with the implications on loop closure and the resulting launch mass requirements.

Ewert, Michael K.↗

NASA NTRS2011

Detailed Modeling of Distillation Technologies for Closed-Loop Water Recovery Systems

Detailed chemical process simulations are a useful tool in designing and optimizing complex systems and architectures for human life support. Dynamic and steady-state models of these systems help contrast the interactions of various operating parameters and hardware designs, which become extremely useful in trade-study analyses. NASA?s Exploration Life Support technology development project recently made use of such models to compliment a series of tests on different waste water distillation systems. This paper presents efforts to develop chemical process simulations for three technologies: the Cascade Distillation System (CDS), the Vapor Compression Distillation (VCD) system and the Wiped-Film Rotating Disk (WFRD) using the Aspen Custom Modeler and Aspen Plus process simulation tools. The paper discusses system design, modeling details, and modeling results for each technology and presents some comparisons between the model results and recent test data. Following these initial comparisons, some general conclusions and forward work are discussed.

Allada, Rama Kumar↗