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All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Viper Science Operations: Lunar Dynamic Science Table and ‘Tracker’ Tool.

Introduction: The NASA VIPER lunar rover mission [1] presents a unique operational paradigm within the history of robotic spaceflight. The proximity of the Moon to the Earth and the terrain elements (surface characteristics, light/shadow dynamics, communication links) of the Lunar South Polar landing site create unprecedented operational conditions between these two planetary bodies. Apollo era lunar science and exploration included humans in situ to operate instruments and assimilate observational inputs in real-time. Previous lunar orbital missions have worked to operational timescales, e.g., decisional timelines and communication exchanges, that were weeks in duration. Mars rover missions have worked to operational timescales, e.g., decisional timelines and communication exchanges between Mars and Earth, that were hours, days, and weeks in length. In the case of the VIPER mission, our operational decisioning for rover driving and instrument commanding will be compressed to minute-scale timeframes. These operational conditions will directly impact the workflow and speed with which the VIPER Science Team (VST) will be required to synthesize and analyze data and produce timely science-driven decisions throughout surface mission operations [2]. The VST in the VIPER Mission Science Center (MSC) and the Mission Operations Center (MOC) shall provide mission-enhancing scientific input to guide traverse planning and drill site confirmation/selection throughout surface operations. Further, the VST input will be of vital importance to the mission’s ability to maximize science return and to meet broader NASA objectives for future lunar ISRU and exploration activities. Specifically, the VST in the MSC and MOC will provide science-driven, consensus-based, timely input and decision-making to enhance mission operations and align mission science return with broader Agency goals. They will enable the characterization of the distribution (lateral and vertical extent, concentration, variability), form (chemical/physical state of these reservoirs of lunar water and key isotopes), and context (e.g., accessibility/overburden, environment, soil mechanics, trafficability, and temperatures) of lunar polar volatiles and water content for the VIPER mission. Additionally, the MSC will be selecting or reconfirming the location and path towards and from the third drill site (Drill Site Charlie) within each Science Station [6]. To enable scientific decision-making within the operational paradigm of the VIPER lunar rover mission requires detailed articulation of the VST’s scientific objectives and goals, and the operationalization of these objectives and goals through their association with specific data products, tasks, and decisional procedures. Further, defining and tracking scientific success metrics throughout surface operations will enable the VST to have a quantified understanding of the mission’s evolving ability to accomplish the stated scientific objectives and goals both during and after the mission. This abstract provides an overview of the methods and development activities towards defining, operationalizing, and tracking scientific objectives and goals throughout VIPER surface operations. Specifically, we focus on the VIPER Lunar Dynamic Science Table (LDST) and the VIPER “Tracker” tool.

Darlene Sze Shien Lim↗
NASA NTRS2013

SILHIL Replication of Electric Aircraft Powertrain Dynamics and Inner-Loop Control for V&V of System Health Management Routines

Software-in-the-loop and Hardware-in-the-loop testing of failure prognostics and decision making tools for aircraft systems will facilitate more comprehensive and cost-effective testing than what is practical to conduct with flight tests. A framework is described for the offline recreation of dynamic loads on simulated or physical aircraft powertrain components based on a real-time simulation of airframe dynamics running on a flight simulator, an inner-loop flight control policy executed by either an autopilot routine or a human pilot, and a supervisory fault management control policy. The creation of an offline framework for verifying and validating supervisory failure prognostics and decision making routines is described for the example of battery charge depletion failure scenarios onboard a prototype electric unmanned aerial vehicle.

Verification and Validation↗
NASA NTRSDate not supplied

Advancing Autonomy in Distributed Space Systems: Insights From on-Orbit Testing with the Starling 1.0 Mission

Autonomous decision-making is crucial for enhancing mission effectiveness in Distributed Space Systems (DSS), particularly in multi-spacecraft operations where communication constraints and mission complexity pose challenges. The Distributed Spacecraft Autonomy (DSA) team at NASA’s Ames Research Center is advancing autonomy in DSS through five key technical areas: distributed resource and task management, reactive operations, system modeling and simulation, human-swarm interaction, and ad hoc network communications. The DSA experiment onboard the Starling 1.0 Mission showcases collaborative resource allocation for multi-point science data collection with four small spacecraft. Autonomy in decision-making is highlighted as a crucial factor for multi-spacecraft missions, enabling spacecraft to operate independently, reducing reliance on ground control. This capability is particularly significant for future deep-space missions, where communication delays and limited data transmission capacity make traditional command and control approaches impractical. This demonstration focuses on a GPS Channel Selection Experiment, leveraging emergent capabilities like "shared sampling" and "simultaneous sampling" to optimize channel selection across the spacecraft swarm. The experiment aims to capture ionospheric phenomena such as the Equatorial Ionization Anomaly and Polar Patches. The DSA system's autonomous reconfiguration ability is showcased, emphasizing its adaptability to natural phenomena without significant integration efforts. The GPS Channel Selection Experiment utilizes a dual-band GPS receiver to estimate plasma density in the ionosphere. Explorative and exploitative channel selections are employed based on the nature of observed phenomena. The performance of DSA algorithms is evaluated in terms of optimal channel allocations and responsiveness to changes in observed features. The DSA Flight Software utilizes the Core Flight System (cFS) framework, ensuring compatibility with the Starling 1.0 flight mission software. DSA showcases results from RTI’s Connext DDS Micro communication middleware, enabling message routing over the Ad-Hoc Network of Starling 1.0. This paper provides a comprehensive overview of the DSA experiment's initial results, emphasizing the advancements in autonomy for Distributed Space Systems and the successful collaboration with the Starling 1.0 mission.

Caleb Ashmore Adams↗
NASA NTRS2019

Pilot Evaluation of Proposed Go-Around Criteria for Transport Category Aircraft

The primary objective of this study was to capture pilot feedback and decision-making with regard to proposed, hypothetical, go-around criteria that were developed based on previous research. A secondary objective of the study was to assess crew members' awareness of the aircraft state on approach. An experiment was conducted using Boeing 737-800 and Airbus A330-200 level D full-flight simulators, in which pilots flew multiple approaches which were on the borderline of the proposed go-around criteria at 300 ft. Pilots were instructed that they could either execute a go-around or land the airplane on each run, forcing a decision for the borderline cases at 300 ft. Pilots were instructed to go around if the aircraft was outside of the go-around criteria at 300 ft or if either pilot was uncomfortable with the approach. The results revealed that: 1) the most important factors which drove go-around decision-making during the experiment were airspeed and localizer deviation, 2) the objective data suggested that the 300-ft gate is viable, although many pilots were still uncomfortable with that gate height; perhaps more emphasis on checking stability at 1,000 ft and 500 ft would make more pilots comfortable with the 300-ft go-around gate, 3) allowing for momentary deviations should be considered, and 4) the acceptability of the criteria is highly dependent on given pilot's risk tolerance. Overall, the proposed criteria performed well, and most pilots would find the criteria acceptable with some minor adjustments.

go-arounds↗
NASA NTRS2017

Experiences in Applying Earth Observing Satellite Technology in SERVIR Regions with an Emphasis on Disasters: Successes, Lessons and Paths Forward

Earth observing satellites offer a unique perspective of our environment from the vantage point of space. Repeated measurements of the Earths subsystems such as the biosphere, atmosphere, lithosphere, hydrosphere, and of humans interactions with their environments, allow for a better understanding of Earth system processes, and they can provide input for decision making in areas of environmental management and disaster risk reduction. SERVIR is a joint initiative of the US National Aeronautics and Space Administration (NASA) and the US Agency for International Development (USAID) that began in 2005 and has been active in applying Earth observations for sustainable development in many regions around the world, recently the Lower Mekong and West Africa regions. This talk will highlight some successes achieved and lessons learned through SERVIR in Central America, Eastern Southern Africa, and the Hindu Kush-Himalaya region, focusing on disasters. We will also present opportunities for enhanced decision making with Earth observations and geospatial technologies in the Lower Mekong region.

SERVIR↗
NASA NTRS1993

Risk management for the Space Exploration Initiative

Probabilistic Risk Assessment (PRA) is a quantitative engineering process that provides the analytic structure and decision-making framework for total programmatic risk management. Ideally, it is initiated in the conceptual design phase and used throughout the program life cycle. Although PRA was developed for assessment of safety, reliability, and availability risk, it has far greater application. Throughout the design phase, PRA can guide trade-off studies among system performance, safety, reliability, cost, and schedule. These studies are based on the assessment of the risk of meeting each parameter goal, with full consideration of the uncertainties. Quantitative trade-off studies are essential, but without full identification, propagation, and display of uncertainties, poor decisions may result. PRA also can focus attention on risk drivers in situations where risk is too high. For example, if safety risk is unacceptable, the PRA prioritizes the risk contributors to guide the use of resources for risk mitigation. PRA is used in the Space Exploration Initiative (SEI) Program. To meet the stringent requirements of the SEI mission, within strict budgetary constraints, the PRA structure supports informed and traceable decision-making. This paper briefly describes the SEI PRA process.

Buchbinder, Ben↗
DOE OSTI2024

Beginner's Guide to Understanding Power System Model Results for Long-Term Resource Plans

This presentation summarizes a recently published beginner's guide for understanding power system model results for long-term resource plans. This guide is designed to improve decision-making in the electricity planning process by strengthening dialogue between system planners and relevant stakeholders. It focuses on interpreting scenario results generated by power system planning models. These results are often used to inform integrated resource plans, which are long-term plans for a utility to meet future electricity requirements. Whether you are a state utility commissioner, commission staff, part of a state energy office, an intervenor in the planning process, or another stakeholder, this guide is designed to help you better weigh in on the modeling methods or interpret the model results to improve decision-making. This guide can enhance your understanding to ask the right questions, which can enable better understanding of results and key assumptions, data, and methods.

ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS2016

The Cognitive Challenges of Flying a Remotely Piloted Aircraft

A large variety of Remotely Piloted Aircraft (RPA) designs are currently in production or in development. These aircraft range from small electric quadcopters that are flown close to the ground within visual range of the operator, to larger systems capable of extended flight in airspace shared with conventional aircraft. Before RPA can operate routinely and safely in civilian airspace, we need to understand the unique human factors associated with these aircraft. The task of flying an RPA in civilian airspace involves challenges common to the operation of other highly-automated systems, but also introduces new considerations for pilot perception, decision-making, and action execution. RPA pilots participated in focus groups where they were asked to recall critical incidents that either presented a threat to safety, or highlighted a case where the pilot contributed to system resilience or mission success. Ninety incidents were gathered from focus-groups. Human factor issues included the impact of reduced sensory cues, traffic separation in the absence of an out-the-window view, control latencies, vigilance during monotonous and ultra-long endurance flights, control station design considerations, transfer of control between control stations, the management of lost link procedures, and decision-making during emergencies. Some of these concerns have received significant attention in the literature, or are analogous to human factors of manned aircraft. The presentation will focus on issues that are poorly understood, and have not yet been the subject of extensive human factors study. Although many of the reported incidents were related to pilot error, the participants also provided examples of the positive contribution that humans make to the operation of highly-automated systems.

remote pilot station↗
NASA NTRS2009

An Operational Perspective of Total Lightning Information

The close and productive collaborations between the NWS Warning and Forecast Office, the Short Term Prediction and Research Transition Center at NASA Marshall Space Flight Center and the University of Alabama in Huntsville have provided a unique opportunity for science sharing and technology transfer. One significant technology transfer that has provided immediate benefits to NWS forecast and warning operations is the use of data from the North Alabama Lightning Mapping Array. This network consists of ten VHF receivers deployed across northern Alabama and a base station located at the National Space Science and Technology Center. Preliminary investigations done at WFO Huntsville, along with other similar total lightning networks across the country, have shown distinct correlations between the time rate-of-change of total lightning and trends in intensity/severity of the parent convective cell. Since May 2003 when WFO HUN began receiving these data - in conjunction with other more traditional remotely sensed data (radar, satellite, and surface observations) -- have improved the situational awareness of the WFO staff. The use of total lightning information, either from current ground based systems or future space borne instrumentation, may substantially contribute to the NWS mission, by enhancing severe weather warning and decision-making processes. Operational use of the data has been maximized at WFO Huntsville through a process that includes forecaster training, product implementation, and post event analysis and assessments. Since receiving these data, over 50 surveys have been completed highlighting the use of total lightning information during significant events across the Tennessee Valley. In addition, around 150 specific cases of interest have been archived for collaborative post storm analysis. From these datasets, detailed trending information from radar and total lightning can be compared to corresponding damage reports. This presentation will emphasize the effective use of total lightning information in warning decision making along with best practices for implementation of new technologies into operations.

Nadler, David J.↗
NASA NTRS2017

Parameter Validation for Evaluation of Spaceflight Hardware Reusability

Within recent years, there has been an influx of companies around the world pursuing reusable systems for space flight. Much like NASA, many of these new entrants are learning that reusable systems are complex and difficult to acheive. For instance, in its first attempts to retrieve spaceflight hardware for future reuse, SpaceX unsuccessfully tried to land on a barge at sea, resulting in a crash-landing. As this new generation of launch developers continues to develop concepts for reusable systems, having a systematic approach for determining the most effective systems for reuse is paramount. Three factors that influence the effective implementation of reusability are cost, operability and reliability. Therefore, a method that integrates these factors into the decision-making process must be utilized to adequately determine whether hardware used in space flight should be reused or discarded. Previous research has identified seven features that contribute to the successful implementation of reusability for space flight applications, defined reusability for space flight applications, highlighted the importance of reusability, and presented areas that hinder successful implementation of reusability. The next step is to ensure that the list of reusability parameters previously identified is comprehensive, and any duplication is either removed or consolidated. The characteristics to judge the seven features as good indicators for successful reuse are identified and then assessed using multiattribute decision making. Next, discriminators in the form of metrics or descriptors are assigned to each parameter. This paper explains the approach used to evaluate these parameters, define the Measures of Effectiveness (MOE) for reusability, and quantify these parameters. Using the MOEs, each parameter is assessed for its contribution to the reusability of the hardware. Potential data sources needed to validate the approach will be identified.

Childress-Thompson, Rhonda↗
NASA NTRS2017

Parameter Validation for Evaluation of Spaceflight Hardware Reusability

Within recent years, there has been an influx of companies around the world pursuing reusable systems for space flight. Much like NASA, many of these new entrants are learning that reusable systems are complex and difficult to acheive. For instance, in its first attempts to retrieve spaceflight hardware for future reuse, SpaceX unsuccessfully tried to land on a barge at sea, resulting in a crash-landing. As this new generation of launch developers continues to develop concepts for reusable systems, having a systematic approach for determining the most effective systems for reuse is paramount. Three factors that influence the effective implementation of reusability are cost, operability and reliability. Therefore, a method that integrates these factors into the decision-making process must be utilized to adequately determine whether hardware used in space flight should be reused or discarded. Previous research has identified seven features that contribute to the successful implementation of reusability for space flight applications, defined reusability for space flight applications, highlighted the importance of reusability, and presented areas that hinder successful implementation of reusability. The next step is to ensure that the list of reusability parameters previously identified is comprehensive, and any duplication is either removed or consolidated. The characteristics to judge the seven features as good indicators for successful reuse are identified and then assessed using multiattribute decision making. Next, discriminators in the form of metrics or descriptors are assigned to each parameter. This paper explains the approach used to evaluate these parameters, define the Measures of Effectiveness (MOE) for reusability, and quantify these parameters. Using the MOEs, each parameter is assessed for its contribution to the reusability of the hardware. Potential data sources needed to validate the approach will be identified.

Childress-Thompson, Rhonda↗
NASA NTRS2024

Smallsat 2024 - Starling Cubesat Swarm Technology Demonstration Flight Results

The Starling swarm of four 6U CubeSats launched in July 2023 to test four key technologies to enable future swarm missions: 1) Mobile Ad-Hoc Networking (MANET) over a crosslink radio network 2) Autonomous onboard decision-making for operations 3) Optical-based absolute and relative navigation 4) Autonomous maneuver planning and execution The Starling team implemented the Better Approach to Mobile Ad-hoc Networking (B.A.T.M.A.N.) protocol to automatically manage the crosslink network of four satellites. The B.A.T.M.A.N. protocol uses a decentralized approach to managing a multi-hop mesh network of devices, in this case, a satellite swarm. The four satellites were able to successfully establish a network at multiple data rates and demonstrate file transfer and command issuance between spacecraft over the network. Starling incorporated Distributed Spacecraft Autonomy's (DSA) software to demonstrate onboard decision-making. The DSA software takes L1/L2 band GPS measurements and uses them to estimate the relative Total Electron Count (TEC) in the ionosphere. The onboard software then determines if there are any features of interest and provides that information to the other satellites over the crosslink network. The swarm of satellites then reaches a consensus on the optimal TEC observation strategy and adjusts its measurement collection tactics autonomously. The Starling Formation-Flying Optical Experiment (StarFOX), produced by Stanford's Space Rendezvous Laboratory, uses the onboard star trackers to collect images of the other swarm spacecraft and produce angles-only navigation estimates. This system is envisioned to be valuable in applications in which Global Navigation Satellite Systems (GNSS) are not available, such as in cis-lunar or deep space. StarFOX successfully applied its algorithms to multiple simultaneous spacecraft targets using the star tracker imagery. Finally, Starling used Emergent Space's Cluster Flight Application (CFA) software suite for the Reconfiguration and Orbit Maintenance Experiments Onboard (ROMEO) demonstration of autonomously planning and executing propulsive maneuvers. Large swarms will need to be able to maintain formation requirements with minimal operator involvement, especially as the size of the swarm scales up. Results from the ROMEO experiment are presented. Starling is funded by the Small Spacecraft Technology (SST) program out of NASA's Space Technology Mission Directorate (STMD).

distributed systems↗
NASA NTRSDate not supplied

An Orbit Determination Comparison Study and Demonstration for Rendezvous and Docking in a Near Rectilinear Halo Orbit from the Lunar Surface

For the upcoming NASA Artemis III mission and those that follow, both the Human Landing System (HLS) and Orion programs are invested in understanding the impacts of ground tracking performance in supporting rendezvous and docking in a Near Rectilinear Halo Orbit (NRHO). Several critical questions must be answered to ensure mission success and crew safety and an assortment of analysis tools are being incorporated to address them. Two of these tools, LINCOV and MONTE, are currently providing program decision making results through HLS Insight, HLS NASA-collaborations, and Orion/Gateway cross-program analysis. To ensure consistency in the orbit determination performance, a comparison trade-study is performed using a low-lunar orbit to NRHO rendezvous scenario anticipated for the upcoming Artemis missions. An overview of the two analysis tools is provided along with a detailed step-by-step evaluation of the core capabilities and models related to the orbit determination process. This incremental comparison effort reveals both tools produce consistent solutions for the criteria investigated to within 0.3\% difference in the absolute position state estimate at key decision making epochs with all errors sources activated.

orbit determination↗
DOE OSTI2025

Application of Artificial Intelligence/Machine Learning to Operations Research

This report examines the transformative impact of Artificial Intelligence (AI) and Machine Learning (ML) on operations research, private industry, and government sectors, highlighting their applications in automating processes, enhancing decision-making, and optimizing complex systems. AI/ML technologies have revolutionized industries through predictive maintenance, supply chain optimization, and autonomous systems, while also advancing public safety and defense operations. However, challenges such as data integrity, model transparency, and the need for human oversight persist, particularly in high-consequence environments. The report emphasizes the critical role of explainable AI (XAI) and human-computer interaction models like Human-in-the-Loop (HITL) and Human-on-the-Loop (HOTL) in fostering trust and accountability. Balancing automation with ethical responsibility and transparency is essential for the continued successful integration of AI/ML into operational and strategic decision-making frameworks.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Automated Framework for Groundwater Monitoring Using DWT with LSTM and Transformers

Environmental monitoring is critical for safeguarding public health and ecological well-being. Traditional data structuring and workflow monitoring methods consume significant time and effort, hindering timely insights and effective decision-making. Our study addresses this challenge by presenting an AI framework that automates data cleaning, structuring, and modeling processes, specifically targeting applications in groundwater monitoring. By leveraging automation for data processing and model training, our framework establishes a novel and efficient paradigm for environmental monitoring, with its potential application to the vast network of over a hundred Department of Energy Environmental Management (DoE-EM) cleanup sites across the country. It analyzes data streams from a network of groundwater Internet-of-Things (IoT) sensors deployed at the Savannah River Site (SRS) for prediction modeling. This allows human experts to focus on analysis and decision-making, ultimately leading to better environmental outcomes.The framework employs multivariate time-series forecasting methods to study and model the behavior of varying chemical analytes. The continuous learning process is enabled by utilizing deep learning techniques. It allows the framework to become more nuanced in its analysis over time, adapting to the specific characteristics of the environmental site and the evolving nature of contaminant behavior. Deep learning models known for sequence modeling, LSTM, and Transformers are employed for time series forecasting. Data processing and structuring are essential components significantly impacting the final model's performance. This hypothesis was proven by presenting a comparative analysis of model performance with processed and unprocessed data. The feature engineering approach utilized was the Discrete Wavelet Transform, which works well with time series data.

Discrete Wavelet Transform (DWT)↗
DOE OSTI2024

Improving Self-Driving Labs: Quantifying System-Level Experiment Repeatability and Broadening Instrument-Level Compatibility

Modular Autonomous Research System (MARS) is a self-driving laboratory (SDL) which performs wet-lab science with peptide-lanthanide combinations in an automated and, ultimately, an autonomous manner to aid in soil analysis for domestic lithium mining. Autonomous experimentation involves automated experimentation, experiment planning, and active learning. MARS consists of a 6-axis robotic arm (UR5e) on a linear rail, pipette robots (Opentrons 2), and microplate readers. These components transport, operate on, and collect data with chemical solutions in standard labware. For effective autonomy, MARS must perform system-level labware operations repeatably, plan experiments autonomously, and be portable between research-domains. Repeatability is evaluated by labware placement precision, such that future operations can properly locate labware, as well as the elapsed time, so that low variance mean estimates of experiment duration can inform high-level researcher decision making. Autonomous experiment planning is the next step to decouple experimentation from human management; however, there is a conflict between the ideal system-level experiment goals and the constraints imposed by instruments’ limitations. Sub-domain portability is a long-term goal to extend MARS’ research beyond the chemistry of peptide-lanthanide binding to other sub-domains without having to invest significant overhead to system retrofitting. To address these goals, we manually trained the robotic arm labware placement and modelled statistical failurerate and uncertainty Additionally, we benchmarked the duration and variance of each experiment sub-operation as a heuristic for research decision making. Next, we use a parameterized geometric program (PGP) approach to design experiments that optimize system-level objectives and satisfy instrument-level constraints. Lastly, we proposed a Python framework to maximize MARS’ extensibility to other scientific sub-domains through a JSON-based experiment specification.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Improving the Freight Productivity of a Heavy-Duty, Battery Electric Truck by Intelligent Energy Management

This project aimed to enhance the range and reduce the operating costs of battery electric Class 8 trucks traveling over 250 miles daily. This was achieved through the development and implementation of an intelligent-Energy Management System (i-EMS) that leverages vehicle and operations data, physics-aware machine learning algorithms, and vehicle-to-cloud (V2C) connectivity. The project hypothesized that advanced machine learning algorithms and real-time data analytics could significantly improve the energy efficiency and range of these trucks. Key objectives included developing a physics-aware machine learning algorithm, implementing an i-EMS with V2C connectivity and physics-aware spatial data analytics (PSDA), and validating the system’s effectiveness with fleet partners HEB Companies and Murphy Logistics. Extensive data collection from vehicle operations, including vehicle characteristics, road conditions, and payload, was conducted. A machine learning algorithm was developed to predict energy consumption and enable proactive decision-making. The i-EMS was implemented on two Volvo VNR BEVs, with operators receiving charging and routing recommendations. Charging stations were installed at depot locations in Texas and Minnesota, with an additional on-route charger in Minnesota. Significant findings included a 14% range improvement for Murphy Logistics on a highway-driving eco-route and a 22% range improvement for HEB Companies on a city-driving eco-route. The i-EMS utilized rule-based methods and physics-based algorithms to predict and reduce energy consumption, with real-time monitoring and analysis through V2C connectivity enabling proactive decision-making. The project demonstrated the feasibility and economic viability of battery electric Class 8 trucks for long-haul operations, showcasing the potential of physics-aware machine learning in optimizing energy management. The successful implementation of the i-EMS in real-world scenarios validates its practical application and effectiveness, paving the way for the widespread adoption of battery electric vehicles in the freight transportation industry.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Autonomous materials discovery driven by Gaussian process regression with inhomogeneous measurement noise and anisotropic kernels

Abstract A majority of experimental disciplines face the challenge of exploring large and high-dimensional parameter spaces in search of new scientific discoveries. Materials science is no exception; the wide variety of synthesis, processing, and environmental conditions that influence material properties gives rise to particularly vast parameter spaces. Recent advances have led to an increase in the efficiency of materials discovery by increasingly automating the exploration processes. Methods for autonomous experimentation have become more sophisticated recently, allowing for multi-dimensional parameter spaces to be explored efficiently and with minimal human intervention, thereby liberating the scientists to focus on interpretations and big-picture decisions. Gaussian process regression (GPR) techniques have emerged as the method of choice for steering many classes of experiments. We have recently demonstrated the positive impact of GPR-driven decision-making algorithms on autonomously-steered experiments at a synchrotron beamline. However, due to the complexity of the experiments, GPR often cannot be used in its most basic form, but rather has to be tuned to account for the special requirements of the experiments. Two requirements seem to be of particular importance, namely inhomogeneous measurement noise (input-dependent or non-i.i.d.) and anisotropic kernel functions, which are the two concepts that we tackle in this paper. Our synthetic and experimental tests demonstrate the importance of both concepts for experiments in materials science and the benefits that result from including them in the autonomous decision-making process.

36 MATERIALS SCIENCE↗