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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 415 records · Page 23

Method and Circuit for In-Situ Health Monitoring of Solar Cells in Space

This innovation represents a method and circuit realization of a system designed to make in-situ measurements of test solar-cell operational parameters on orbit using readily available high-temperature and high-ionizing-radiation- tolerant electronic components. This innovation enables on-orbit in-situ solar-array health monitoring and is in response to a need recognized by the U.S. Air Force for future solar arrays for unmanned spacecraft. This system can also be constructed out of commercial-grade electronics and can be embedded into terrestrial solar power system as a diagnostics instrument. This innovation represents a novel approach to I-V curve measurement that is radiation and temperature hard, consumes very few system resources, is economical, and utilizes commercially available components. The circuit will also operate at temperatures as low as 55 C and up to +225 C, allowing it to reside close to the array in direct sunlight. It uses a swept mode transistor functioning as a resistive load while utilizing the solar cells themselves as the biasing device, so the size of the instrument is small and there is no danger of over-driving the cells. Further, this innovation utilizes nearly universal spacecraft bus resources and therefore can be readily adapted to any spacecraft bus allowing for ease of retrofit, or designed into new systems without requiring the addition of infrastructure. One unique characteristic of this innovation is that it effects the measurement of I-V curves without the use of large resistor arrays or active current sources normally used to characterize cells. A single transistor is used as a variable resistive load across the cell. This multi-measurement instrument was constructed using operational amplifiers, analog switches, voltage regulators, MOSFETs, resistors, and capacitors. The operational amplifiers, analog switches, and voltage regulators are silicon-on-insulator (SOI) technology known for its hardness to the effects of ionizing radiation. The SOI components used can tolerate temperatures up to 225 C, which gives plenty of thermal headroom allowing this circuit to perhaps reside in the solar cell panel itself where temperatures can reach over 100 C.

Krasowski, Michael J.↗

An Overview of Experiments and Modeling of Polysiloxane-Coated Thermal Protection Systems for Missions to Mars, Titan, and Beyond.

Phenolic Impregnated Carbon Ablator (PICA) gained heritage during the historic Stardust mission, where it successfully returned samples from a comet’s tail and has since been instrumental in delivering payloads to the surface of Mars [1-3]. Most recently, PICA enabled the safe return of samples collected from asteroid Bennu as part of the OSIRIS-REx mission. This rich legacy underscores PICA’s critical role in allowing NASA’s most ambitious exploration missions. However, the friable nature of its phenolic phase presents challenges during handling and pre-launch activities. To mitigate this issue, PICA is coated with a polysiloxane resin system, which serves to suppress particulate dispersion and thereby safeguard spacecraft components. A comprehensive understanding of the polysiloxane resin’s behavior is imperative, as it profoundly shapes the material response of PICA during atmospheric entry by influencing its thermal and oxidative stability. This influence extends to thermocouple plugs embedded within thermal protection systems. These plugs have demonstrated their significance in missions such as Mars Science Laboratory (MSL) and Mars 2020, where the MEDLI and MEDLI2 instrumentation suites delivered in-valuable insights into the performance of thermal protection systems during entry into the Martian atmosphere [4]. Looking ahead, missions such as Dragonfly, set to descend into Titan’s dense atmosphere, aim to leverage advanced sensor technologies to further refine our understanding of thermal protection response [5]. Moreover, thermocouple plugs play an essential role in validating cutting-edge material response models, such as those pioneered under NASA’s Entry Systems Modeling Project (ESM), designed, in-part, to predict the operational integrity of thermal protection systems under the extreme stresses of atmospheric entry. To achieve these modeling goals, ground-based experiments are crucial to provide the foundational data necessary for developing and refining these predictive tools. To this end, an extensive test campaign was conducted at the Hypersonic Materials Environmental Test System (HyMETS) to investigate the high-temperature behavior of the polysiloxane resin in an air environment [6]. These experiments revealed critical phenomena, including the formation of a silicon oxycarbide layer that enhances oxidation resistance, moderates surface temperatures, and alters in-depth thermal response. Building on these findings, subsequent tests were designed to simulate atmospheric entry conditions in reactive gases, such as CO2 and N2, to mimic the environments of Mars and Titan, respectively, as well as non-reactive gases representing the atmospheres of the Ice Giants (Neptune and Uranus). A heating rate dependent decomposition mechanism has been identified for the polysiloxane resin under oxidizing conditions (Fig. 1). In the initial stage, the resin and the underlying thermal protection system undergo pyrolysis, rapidly generating a thin amorphous silicon oxycarbide interwoven with carbonaceous char and residual fibers from PICA. During the second stage, the nascent oxide layer establishes a robust, oxidation-resistant thermal barrier coating, which significantly impedes heat transfer to the underlying carbonaceous char, resulting in a stagnation of the surface temperature. A key factor contributing to this thermal resistance is the low recombination efficiency of atomic oxygen (γ), which further diminishes the heat load on the material’s interior layers [7]. Moreover, as the surface temperature stagnates, the silicon oxycarbide phase separates into distinct regions of silica and free graphite. Ultimately, when the heat flux reaches a critical threshold, a third stage is triggered, leading to the breakdown of the coating through carbothermal reduction, exposing the underlying char layer. This exposure leads to a dramatic surface temperature spike, driven by highly exothermic reactions between atomic oxygen and the char layer, further accelerating material degradation. A detailed mass and heat transfer model of PICA coated with polysiloxane resin was implemented in the Porous material Analysis Toolbox based on OpenFOAM, PATO [8]. The initial stage was considered negligible in this model because the resin decomposition occurs rapidly within a thin surface layer. Instead, the coating was directly considered as an oxygen-resistant thermal barrier coating. For the second stage, the thin amorphous silicon oxycarbide was treated as a pure silica surface to simplify the thermochemical behavior. The model ac-counts for surface equilibrium processes using representative elements of the coating-environment system. For the third stage, specific boundary conditions were developed to estimate the onset and progression of the coating removal. Two-dimensional material response simulations were conducted to compare uncoated and coated PICA using boundary conditions calibrated with HyMETS data. Fig. 2 illustrates that the simulations closely align with experimental data, successfully reproducing measured temperature profiles. This work will include the latest advancements in the coating model, including the calibration of recombination of atomic oxygen at the surface during the second phase. These simulated results will be further validated against additional CO2 data points from HyMETS, reinforcing the models’ predictive capabilities. These mechanisms and their effects on thermal protection systems, including thermochemical behavior and thermocouple probe performance in extreme environments, provide crucial insights for optimizing spacecraft designs that safeguard scientific payload and ensure mission success in future planetary exploration endeavors.

Active Oxidation↗

Merging Intelligent Systems Technologies with CFD Analysis Strategies: Prototype Development at NASA Ames

A collaborative team of researchers from fields of Computational Fluid Dynamics (CFD), fluid physics, computer architectures, and computer science and knowledge engineering have begun work on a prototype system that addresses several of industry's concerns in using NASA-developed CFD codes as part of the design cycle. A major problem exists in the application of CFD technologies within the aeronautics design cycle due primarily to misunderstandings in the ranges of applicability of the various solver codes or turbulence models. Features that arise during the CFD solution process need to be discriminated and recognized as actual flow features with physical support in the geometry and flow conditions of the problem being solved, or as numerical or non-physical errors arising from mis-application of solver code and its parameters, gridding strategies, or discretization. interpolations. The fundamental concept is to develop an intelligent computational system that can accept the engineer's definition of the problem and construct an optimal CFD solution. To do this requires capturing both the knowledge of how to apply the various CFD tools and how to adapt the application of those tools to flow structures as they evolve during the flow simulation. Embedded within this adaptive system approach is the additional desire to automatically identify and quantify the quality of resolution of the pertinent flow structures, be they genuine or error-induced, and then to adjust the solution strategy accordingly. This paper discusses the status of that prototyping effort.

Thompson, David E.↗

Interstellar clouds near the sun

Present knowledge concerning interstellar clouds near the sun is reviewed. The distribution and chracteristics of this interstellar dust and gas are described, and interstellar wind flowing through the solar system is discussed. Evidence is presented for a flow of more distant interstellar material past the solar system. Possible effects of an encounter between the solar system and a cloud core embedded in this low-density flow are examined. It is likely that the solar system is heading for condensations within 100 pc and that encounters may occur in the next 0.1 to 1 Myr. Such encounters could trigger global weather effects, including surface cooling and increased precipitation.

Frisch, Priscilla↗

Performance analysis of a generalized concurrent error detection procedure

A general procedure for error detection in complex systems, called the data block capture and analysis monitoring process, is described and analyzed. It is assumed that, in addition to being exposed to potential external fault sources, a complex system will in general always contain embedded hardware and software fault mechanisms which can cause the system to perform incorrect computations and/or produce incorrect output. Thus, in operation, the system continuously moves back and forth between error and no-error states. These external fault sources or internal fault mechanisms are extremely difficult to detect. The data block capture and analysis monitoring process is concerned with detecting deviations from the normal performance of the system, known as errors, which are symptomatic of fault conditions. The process consists of repeatedly recording a fixed amount of data from a set of predetermined observation lines of the system being monitored (i.e., capturing a block of data) and then analyzing the captured block in an attempt to determine whether the system is functioning correctly. The performances of linear, quadratic, and logarithmic data analysis algorithms are rigorously characterized in terms of the probability of correctly detecting an error, the expectation and variance of the number of false alarms per error, and the expectation and variance of the latency in detection of errors. Insight into the nature of the general problem of error detection is obtained.

Blough, Douglas M.↗

NASA Workshop on Distributed Parameter Modeling and Control of Flexible Aerospace Systems

Although significant advances have been made in modeling and controlling flexible systems, there remains a need for improvements in model accuracy and in control performance. The finite element models of flexible systems are unduly complex and are almost intractable to optimum parameter estimation for refinement using experimental data. Distributed parameter or continuum modeling offers some advantages and some challenges in both modeling and control. Continuum models often result in a significantly reduced number of model parameters, thereby enabling optimum parameter estimation. The dynamic equations of motion of continuum models provide the advantage of allowing the embedding of the control system dynamics, thus forming a complete set of system dynamics. There is also increased insight provided by the continuum model approach.

Marks, Virginia B.↗

Holographic Quantum Simulation of Strongly Correlated Electron Systems

The project aimed to demonstrate a new holographic quantum simulation approach and co‐ designed quantum hardware to tackle three specific problems that fall within the broad umbrella of unraveling the physics of strongly correlated electron systems (SCES). These tasks were: (1) holographic preparation of ground‐ and thermal‐ states of correlated magnetic and electronic systems including quasi‐2d frustrated‐spin, Fermi‐Hubbard, and fractional quantum Hall (FQH) systems, (2) holographic‐simulation of long‐time out‐of‐equilibrium dynamics and (3) holographic analogs of embedding methods such as dynamical mean‐ field theory (DMFT) and density‐matrix embedding theory (DMET) to solve systems with complex structure or long‐range interactions. These tasks are prototypes for the kinds of material simulation problems of interest to BES, such as the simulation of multiferroic materials, perovskite photovoltaics and high‐temperature superconductors, that tax the capabilities of the most powerful classical supercomputers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA Tech Briefs, May 2011

Topics covered include: 1) Method to Estimate the Dissolved Air Content in Hydraulic Fluid; 2) Method for Measuring Collimator-Pointing Sensitivity to Temperature Changes; 3) High-Temperature Thermometer Using Cr-Doped GdAlO3 Broadband Luminescence; 4)Metrology Arrangement for Measuring the Positions of Mirrors of a Submillimeter Telescope; 5) On-Wafer S-Parameter Measurements in the 325-508-GHz Band; 6) Reconfigurable Microwave Phase Delay Element for Frequency Reference and Phase-Shifter Applications; 7) High-Speed Isolation Board for Flight Hardware Testing; 8) High-Throughput, Adaptive FFT Architecture for FPGA-Based Spaceborne Data Processors; 9) 3D Orbit Visualization for Earth-Observing Missions; 10) MaROS: Web Visualization of Mars Orbiting and Landed Assets; 11) RAPID: Collaborative Commanding and Monitoring of Lunar Assets; 12) Image Segmentation, Registration, Compression, and Matching; 13) Image Calibration; 14) Rapid ISS Power Availability Simulator; 15) A Method of Strengthening Composite/Metal Joints; 16) Pre-Finishing of SiC for Optical Applications; 17) Optimization of Indium Bump Morphology for Improved Flip Chip Devices; 18) Measuring Moisture Levels in Graphite Epoxy Composite Sandwich Structures; 19) Marshall Convergent Spray Formulation Improvement for High Temperatures; 20) Real-Time Deposition Monitor for Ultrathin Conductive Films; 21) Optimized Li-Ion Electrolytes Containing Triphenyl Phosphate as a Flame-Retardant Additive; 22) Radiation-Resistant Hybrid Lotus Effect for Achieving Photoelectrocatalytic Self-Cleaning Anticontamination Coatings; 23) Improved, Low-Stress Economical Submerged Pipeline; 24) Optical Fiber Array Assemblies for Space Flight on the Lunar Reconnaissance Orbiter; 25) Local Leak Detection and Health Monitoring of Pressurized Tanks; 26) Dielectric Covered Planar Antennas at Submillimeter Wavelengths for Terahertz Imaging; 27) Automated Cryocooler Monitor and Control System; 28) Broadband Achromatic Phase Shifter for a Nulling Interferometer; 29) Super Dwarf Wheat for Growth in Confined Spaces; 30) Fine Guidance Sensing for Coronagraphic Observatories; 31) Single-Antenna Temperature- and Humidity-Sounding Microwave Receiver; 32) Multi-Wavelength, Multi-Beam, and Polarization-Sensitive Laser Transmitter for Surface Mapping; 33) Optical Communications Link to Airborne Transceiver; 34) Ascent Heating Thermal Analysis on Spacecraft Adaptor Fairings; 35) Entanglement in Self-Supervised Dynamics; 36) Prioritized LT Codes; 37) Fast Image Texture Classification Using Decision Trees; 38) Constraint Embedding Technique for Multibody System Dynamics; 39) Improved Systematic Pointing Error Model for the DSN Antennas; 40) Observability and Estimation of Distributed Space Systems via Local Information-Exchange Networks; 41) More-Accurate Model of Flows in Rocket Injectors; 42) In-Orbit Instrument-Pointing Calibration Using the Moon as a Target; 43) Reliability of Ceramic Column Grid Array Interconnect Packages Under Extreme Temperatures; 44) Six Degrees-of-Freedom Ascent Control for Small-Body Touch and Go; and 45) Optical-Path-Difference Linear Mechanism for the Panchromatic Fourier Transform Spectrometer.

Source record↗

A Comprehensive Analysis of Io's Atmosphere and Torus

This final report describes the results of our NASA/Planetary Atmospheres program studying the atmosphere of Jupiter's moon Io and the plasma torus which it creates. Io is the most volcanically active body in the solar system, and it is embedded deep within the strongest magnetosphere of any planet. This combination of circumstances leads to a host of scientifically compelling phenomena, including (1) an atmosphere out of proportion with such a small object, (2) a correspondingly large atmospheric escape rate, (3) a ring of dense plasma locked in a feedback loop with the atmosphere, and (4) a host of Io-induced emissions from radio bursts to UV auroral spots on Jupiter. This proposal seeks to continue our investigation into the physics connecting these phenomena, with emphasis on Io's atmosphere and plasma torus. The physical processes are clearly of interest for Io, and also other places in the solar system where they are important but not so readily observable.

Schneider, Nicholas M.↗

Satellite Atmosphere and Io Torus Observations

Io is the most volcanically active body in the solar system, and it is embedded deep within the strongest magnetosphere of any planet. This combination of circumstances leads to a host of scientifically compelling phenomena, including (1) an atmosphere out of proportion with such a small object, (2) a correspondingly large atmospheric escape rate, (3) a ring of dense plasma locked in a feedback loop with the atmosphere, and (4) a host of Io-induced emissions from radio bursts to UV auroral spots on Jupiter. This proposal seeks to continue our investigation into the physics connecting these phenomena, with emphasis on Io's atmosphere and plasma torus. The physical processes are clearly of interest for Io, and also other places in the solar system where they are important but not readily observable.

Schneider, Nicholas M.↗

EUVE Observations of the Jupiter System

This document is the final report for NASA Grant NAG5-4615, 'Satellie Atmosphere and Io Torus Observations', Nicholas M. Schneider, P.I., awarded to the University of Colorado, 8/l/97-3/31/00. The grant was originally awarded to Dr. Doyle T. Hall, who left the University of Colorado before the completion of the project. Io is the most volcanically active body in the solar system, and it is embedded deep within the strongest magnetosphere of any planet. This combination of circumstances leads to a host of scientifically compelling phenomena, including (1) an atmosphere out of proportion with such a small object, (2) a correspondingly large atmospheric escape rate, (3) a ring of dense plasma locked in a feedback loop with the atmosphere, and (4) a host of Io-induced emissions from radio bursts to UV auroral spots on Jupiter. This proposal seeks to continue our investigation into the physics connecting these phenomena, with emphasis on Io's atmosphere and plasma torus. The physical processes are clearly of interest for Io, and also other places in the solar system where they are important but not readily observable.

Schneider, Nicholas M.↗

Demonstrating a Realistic IP Mission Prototype

Flight software and hardware and realistic space communications environments were elements of recent demonstrations of the Internet Protocol (IP) mission concept in the lab. The Operating Missions as Nodes on the Internet (OMNI) Project and the Flight Software Branch at NASA/GSFC collaborated to build the prototype of a representative space mission that employed unmodified off-the-shelf Internet protocols and technologies for end-to-end communications between the spacecraft/instruments and the ground system/users. The realistic elements used in the prototype included an RF communications link simulator and components of the TRIANA mission flight software and ground support system. A web-enabled camera connected to the spacecraft computer via an Ethernet LAN represented an on-board instrument creating image data. In addition to the protocols at the link layer (HDLC), transport layer (UDP, TCP), and network (IP) layer, a reliable file delivery protocol (MDP) at the application layer enabled reliable data delivery both to and from the spacecraft. The standard Network Time Protocol (NTP) performed on-board clock synchronization with a ground time standard. The demonstrations of the prototype mission illustrated some of the advantages of using Internet standards and technologies for space missions, but also helped identify issues that must be addressed. These issues include applicability to embedded real-time systems on flight-qualified hardware, range of applicability of TCP, and liability for and maintenance of commercial off-the-shelf (COTS) products. The NASA Earth Science Technology Office (ESTO) funded the collaboration to build and demonstrate the prototype IP mission.

Rash, James↗

HAPPA: A Modular Platform for HPC Application Resilience Analysis with LLMs Embedded

High-performance computing (HPC) systems are increasingly vulnerable to soft errors, which pose significant challenges in maintaining computational accuracy and reliability. Predicting the resilience of HPC applications to these errors is crucial for robust code protection and detailed resilience analysis. In this study, we present HAppA, a modular platform designed for HPC Application Resilience Analysis. Embedding Large Language Models (LLMs), HAppA addresses understanding the context information of long code sequences typical in HPC applications. HAppA implements a novel code representation module that chunks the code into fixed-size segments and aggregates the embeddings of these segments. Three aggregation methods have been explored: MeanPooling, MaxPooling, and LSTM-based techniques. We built a DAtaset for REsilience analysis using Fault Injection (FI), named DARE. Using our DARE dataset, HAppA is trained for regression prediction tasks. Our evaluation results demonstrate the predictive accuracy of HAppA compared to other models, particularly noting that the LSTM-based aggregation method -- HAppA-LSTM -- achieves a mean squared error (MSE) of 0.078 for SDC prediction, surpassing the existing state-of-the-art PARIS model, which recorded an MSE of 0.1172. Additionally, HAppA with the KeyBERT model extracts a list of keywords representing the source code. A comprehensive importance analysis of these keywords further elucidates the code patterns contributing to the error rate. These findings highlight the effectiveness of HAppA in analyzing the resilience of HPC applications and establish a new benchmark for predictive accuracy in resilience.

Jiang, Hailong [Kent State University]↗

Acoustics of Jet Surface Interaction-Scrubbing Noise

Concepts envisioned for the future of civil air transport consist of unconventional propulsion systems in the close proximity of the structure or embedded in the airframe. While such integrated systems are intended to shield noise from community, they also introduce new sources of sound. Sound generation due to interaction of a jet flow past a nearby solid surface is investigated here using the generalized acoustic analogy theory. The analysis applies to the boundary layer noise generated at and near a wall, and excludes the scattered noise component that is produced at the leading or the trailing edge. While compressibility effects are relatively unimportant at very low Mach numbers, frictional heat generation and thermal gradient normal to the surface could play important roles in generation and propagation of sound in high speed jets of practical interest. A general expression is given for the spectral density of the far field sound as governed by the variable density Pridmore-Brown equation. The propagation Greens function is solved numerically for a high aspect-ratio rectangular jet starting with the boundary conditions on the surface and subject to specified mean velocity and temperature profiles between the surface and the observer. It is shown the magnitude of the Greens function decreases with increasing source frequency andor jet temperature. The phase remains constant for a rigid surface, but varies with source location when subject to an impedance type boundary condition. The Greens function in the absence of the surface, and flight effect are also investigated.

Propulsion Noise↗

Acoustics of Jet Surface Interaction - Scrubbing Noise

Concepts envisioned for the future of civil air transport consist of unconventional propulsion systems in the close proximity to the structure or embedded in the airframe. While such integrated systems are intended to shield noise from the community, they also introduce new sources of sound. Sound generation due to interaction of a jet flow past a nearby solid surface is investigated here using the generalized acoustic analogy theory. The analysis applies to the boundary layer noise generated at and near a wall, and excludes the scattered noise component that is produced at the leading or the trailing edge. While compressibility effects are relatively unimportant at very low Mach numbers, frictional heat generation and thermal gradient normal to the surface could play important roles in generation and propagation of sound in high speed jets of practical interest. A general expression is given for the spectral density of the far field sound as governed by the variable density Pridmore-Brown equation. The propagation Green's function is solved numerically for a high aspect-ratio rectangular jet starting with the boundary conditions on the surface and subject to specified mean velocity and temperature profiles between the surface and the observer. It is shown the magnitude of the Green's function decreases with increasing source frequency and/or jet temperature. The phase remains constant for a rigid surface, but varies with source location when subject to an impedance type boundary condition. The Green's function in the absence of the surface, and flight effects are also investigated

Jet Noise↗

Habitat specialization and edge effects of soil microbial communities in a fragmented landscape

Abstract Soil microorganisms play outsized roles in nutrient cycling, plant health, and climate regulation. Despite their importance, we have a limited understanding of how soil microbes are affected by habitat fragmentation, including their responses to conditions at fragment edges, or “edge effects.” To understand the responses of soil communities to edge effects, we analyzed the distributions of soil bacteria, archaea, and fungi in an experimentally fragmented system of open patches embedded within a forest matrix. In addition, we identified taxa that consistently differed among patch, edge, or matrix habitats (“specialists”) and taxa that showed no habitat preference (“nonspecialists”). We hypothesized that microbial community turnover would be most pronounced at the edge between habitats. We also hypothesized that specialist fungi would be more likely to be mycorrhizal than nonspecialist fungi because mycorrhizae should be affected more by different plant hosts among habitats, whereas specialist prokaryotes would have smaller genomes (indicating reduced metabolic versatility) and be less likely to be able to sporulate than nonspecialist prokaryotes. Across all replicate sites, the matrix and patch soils harbored distinct microbial communities. However, sites where the contrasts in vegetation and pH between the patch and matrix were most pronounced exhibited larger differences between patch and matrix communities and tended to have edge communities that differed from those in the patch and forest. There were similar numbers of patch and matrix specialists, but very few edge specialist taxa. Acidobacteria and ectomycorrhizae were more likely to be forest specialists, while Chloroflexi, Ascomycota, and Glomeromycota (i.e., arbuscular mycorrhizae) were more likely to be patch specialists. Contrary to our hypotheses, nonspecialist bacteria were not more likely than specialist bacteria to have larger genomes or to be spore‐formers. We found partial support for our mycorrhizal hypothesis: arbuscular mycorrhizae, but not ectomycorrhizae, were more likely to be specialists. Overall, our results indicate that soil microbial communities are sensitive to edges, but not all taxa are equally affected, with arbuscular mycorrhizae in particular showing a strong response to habitat edges. In the context of increasing habitat fragmentation worldwide, our results can help inform efforts to maintain the structure and functioning of the soil microbiome.

Winfrey, Claire C. [Department of Ecology and Evol↗

SANE: strategic autonomous non-smooth exploration for multiple optima discovery in multi-modal and non-differentiable black-box functions

Both computational and experimental material discovery bring forth the challenge of exploring multidimensional and multimodal parameter spaces, such as phase diagrams of Hamiltonians with multiple interactions, composition spaces of combinatorial libraries, material structure image spaces, and molecular embedding spaces. Often these systems are black-boxes and time-consuming to evaluate, which resulted in strong interest towards active learning methods such as Bayesian optimization (BO). However, these systems are often noisy which make the black box function severely multi-modal and non-differentiable, where a vanilla BO can get overly focused near a single or faux optimum, deviating from the broader goal of scientific discovery. To address these limitations, here we developed Strategic Autonomous Non-Smooth Exploration (SANE) to facilitate an intelligent Bayesian optimized navigation with a proposed cost-driven probabilistic acquisition function to find multiple global and local optimal regions, avoiding the tendency to becoming trapped in a single optimum. To distinguish between a true and false optimal region due to noisy experimental measurements, a human (domain) knowledge driven dynamic surrogate gate is integrated with SANE. We implemented the gate-SANE into pre-acquired piezoresponse spectroscopy data of a ferroelectric combinatorial library with high noise levels in specific regions, and piezoresponse force microscopy (PFM) hyperspectral data. SANE demonstrated better performance than classical BO to facilitate the exploration of multiple optimal regions and thereby prioritized learning with higher coverage of scientific values in autonomous experiments. Our work showcases the potential application of this method to real-world experiments, where such combined strategic and human intervening approaches can be critical to unlocking new discoveries in autonomous research.

Biswas, Arpan [University of Tennessee, Knoxville,↗

Toward Accelerating Discovery via Physics-Driven and Interactive Multifidelity Bayesian Optimization

Both computational and experimental material discovery bring forth the challenge of exploring multidimensional and often nondifferentiable parameter spaces, such as phase diagrams of Hamiltonians with multiple interactions, composition spaces of combinatorial libraries, processing spaces, and molecular embedding spaces. Often these systems are expensive or time consuming to evaluate a single instance, and hence classical approaches based on exhaustive grid or random search are too data intensive. This resulted in strong interest toward active learning methods such as Bayesian optimization (BO) where the adaptive exploration occurs based on human learning (discovery) objective. However, classical BO is based on a predefined optimization target, and policies balancing exploration and exploitation are purely data driven. In practical settings, the domain expert can pose prior knowledge of the system in the form of partially known physics laws and exploration policies often vary during the experiment. Here, we propose an interactive workflow building on multifidelity BO (MFBO), starting with classical (data-driven) MFBO, then expand to a proposed structured (physics-driven) structured MFBO (sMFBO), and finally extend it to allow human-in-the-loop interactive interactive MFBO (iMFBO) workflows for adaptive and domain expert aligned exploration. These approaches are demonstrated over highly nonsmooth multifidelity simulation data generated from an Ising model, considering spin–spin interaction as parameter space, lattice sizes as fidelity spaces, and the objective as maximizing heat capacity. Detailed analysis and comparison show the impact of physics knowledge injection and real-time human decisions for improved exploration with increased alignment to ground truth. Here, the associated notebooks allow to reproduce the reported analyses and apply them to other systems.

97 MATHEMATICS AND COMPUTING↗