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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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This dataset contains simulations generated by Sunny.jl of the magnetic excitations on the NiPS3 lattice. The exchange parameters are varied over the system so these simulations can be used for AI model training.
This project seeks to synergize vehicle automated driving and connectivity data to improve mobility and energy efficiency of groups of mixed vehicles operating in close proximity (vehicle cohort) on various infrastructure. A custom cellular communication network links vehicles operating as a cohort with infrastructure to a centralized system-of-systems digital twin with an AI-based optimal behavior planner. The data contained in this set are from final testing and technology demonstrations to U.S. Department of Energy staff at the American Center for Mobility. The data contain single-lane, single-light scenarios; multi-lane, multi-light arterial scenarios; and limited-access highway scenarios. All test cases were derived from simulations and replicated on the test track. The project employed two and four light-duty vehicles with connectivity and drive automation for the testing. The baseline scenario without connectivity was run under the control of the system-of-systems centralized planner but operating each vehicle with an intelligent driver model controlling the velocity, lane utilization, and vehicle gap. This was to ensure the highest compatibility with the simulation in terms of dynamic behavior. The connected cohort case utilized AI optimization to perform coordinated and cooperative control for energy, as well as safe, comfortable behavior for the cohort. The dataset is appropriately named with unconnected and connected designations, with comparisons sharing the same run index number. The included PowerPoint and PDF files describe the test setup and provide an overview of results from the project. 
Abstract The unparalleled success of artificial intelligence (AI) in the technology sector has catalyzed an enormous amount of research in the scientific community. It has proven to be a powerful tool, but as with any rapidly developing field, the deluge of information can be overwhelming, confusing, and sometimes misleading. This can make it easy to become lost in the same hype cycles that have historically ended in the periods of scarce funding and depleted expectations known as AI winters. Furthermore, although the importance of innovative, high-risk research cannot be overstated, it is also imperative to understand the fundamental limits of available techniques, especially in young fields where the rules appear to be constantly rewritten and as the likelihood of application to high-stakes scenarios increases. In this article, we highlight the guiding principles of data-driven modeling, how these principles imbue models with almost magical predictive power, and how they also impose limitations on the scope of problems they can address. Particularly, understanding when not to use data-driven techniques, such as machine learning, is not something commonly explored, but is just as important as knowing how to apply the techniques properly. We hope that the discussion to follow provides researchers throughout the sciences with a better understanding of when said techniques are appropriate, the pitfalls to watch for, and most importantly, the confidence to leverage the power they can provide. Graphical abstract
The burgeoning field of materials informatics necessitates a focus on educating the next generation of materials scientists in the concepts of data science, artificial intelligence (AI), and machine learning (ML). In addition to incorporating these topics in undergraduate and graduate curricula, regular hands-on workshops present the most effective medium to initiate researchers to informatics and have them start applying the best AI/ML tools to their own research. With the help of the Materials Research Society (MRS), members of the MRS AI Staging Committee, and a dedicated team of instructors, we successfully conducted workshops covering the essential concepts of AI/ML as applied to materials data, at both the Spring and Fall Meetings in 2022, with plans to make this a regular feature in future meetings. Here, in this article, we discuss the importance of materials informatics education via the lens of these workshops, including details such as learning and implementing specific algorithms, the crucial nuts and bolts of ML, and using competitions to increase interest and participation.
The emergence of doped hafnium oxide (HfO 2 )-based ferroelectric films has enabled highly scalable and silicon-compatible ferroelectric devices, opening new frontiers in neuromorphic and reservoir computing. Among these, ferroelectric field-effect transistors (FeFETs) are particularly promising due to their analog memory characteristics and unique polarization dynamics. These properties make FeFETs ideal candidates for artificial synapses in neuromorphic architectures, supporting deep neural networks and spiking neural networks based on leaky-integrate-and-fire (LIF) mechanisms. Beyond neuromorphic computing, FeFETs also play a crucial role in physical reservoir computing, leveraging their intrinsic nonlinear and history-dependent behavior for efficient real-time learning. This approach offers significant advantages for time-series processing and edge artificial intelligence (AI) applications, addressing the growing need for energy-efficient computing. As a result, this article explores the principles, key demonstrations, and future potential of FeFET-based neuromorphic and reservoir computing, highlighting their impact on next-generation AI hardware.
Geothermal is a renewable energy source that can provide reliable and flexible electricity generation for the world. In the past decade, the U.S. Geological Survey's resource assessments, Play Fairway Analyses (PFA), and GeoVision report by the U.S. Department of Energy's Geothermal Technologies Office provided insights on enormous untapped potential for geothermal energy to contribute to the U.S. domestic energy needs. The past studies identified that geothermal resources without surface expression (e.g., blind/hidden hydrothermal systems) comprise a huge potential. These blind systems can significantly increase power generation. But a primary challenge is locating and quantifying these hidden resources, which do not have any thermal manifestations on the surface. PFA has successfully identified some blind systems in the western USA (e.g., specific locations in the Great Basin region within Nevada). However, a comprehensive search for these blind systems can be time-consuming, expensive, and resource-intensive with a low probability of success. Accelerated discovery of these blind resources is needed with growing energy needs and higher chances of exploration success. Recent advances in machine learning (ML) have shown promise in shortening the timeline for this discovery. This paper presents a novel ML-based methodology for geothermal exploration towards PFA applications. Our methodology is provided through our open-source ML framework called GeoThermalCloud \url{https://github.com/SmartTensors/GeoThermalCloud.jl}. GeoThermalCloud uses a series of unsupervised, supervised, and physics-informed ML methods available in SmartTensors AI platform \url{https://github.com/SmartTensors}. Here, the presented analyses are performed using our unsupervised ML algorithm called NMF$k$, which is available in the SmartTensors AI platform. Our ML algorithm facilitates the discovery of new phenomena, hidden patterns, and mechanisms that helps us to make informed decisions. Moreover, the GeoThermalCloud enhances the collected PFA data and discovers signatures representative of geothermal resources. Through GeoThermalCloud, we were able to identify hidden patterns in the geothermal field data needed for the efficient discovery of blind systems. Crucial geothermal signatures often overlooked in traditional PFA are extracted using GeoThermalCloud and analyzed by the subject matter experts to provide ML-enhanced PFA, which is informative for efficient exploration. We applied our ML methodology on various open-source geothermal datasets within the U.S. (some of these are collected by past PFA work), and the results provide valuable insights on resource types within those explored regions. This ML-enhanced workflow makes GeoThermalCloud attractive for the geothermal community to improve existing datasets and extract valuable information often unnoticed during geothermal exploration.
Despite an increased reliance on computational modeling in engineering and physics, graphically comparing computational and experimental results has often been qualitative, via a so-called ‘viewgraph norm’. Image recognition, computer vision and artificial intelligence (AI) are fields of study in themselves and rapidly progressing, but relying on AI to grade image similarity evokes a notion of asking for an expert judgement, which could be seen as an artificial version of the viewgraph norm. It is, therefore, desirable to use simpler metrics which are more tractable and unambiguous, even though they may not be as ‘intelligent.’ In this document, a few metrics are studied by systematically altering an image and their implications are analyzed
We posit that AI methods can be leveraged to significantly enhance the predictive skill of forward Earth system modeling (ESM) activities. A hybrid framework incorporating traditional ESM modeling, inference methods, and AI techniques could make better use of both measured and computed information as well as computational resources by targeting inference tasks at program priorities, such as the predictability of precipitation extremes. This runtime pathway to closing the simulation/analysis-data/model improvement loop will streamline the traditional offline pathway to model improvement, which is based on domain science expertise, while suggesting guidance for further observations and measurements.
Primary Focus Area: This proposal addresses focus area 2, “Predictive modeling through the use of AI techniques.” Science Challenge: Extreme climate events associated with severe weather, coastal and inland flooding, droughts, heat waves and wildfires are expected to increase in frequency and severity in the future. Due to the complexity and chaotic behavior of the climate system, accurately predicting and observing extreme climate events requires a tremendous amount of human intervention to run predictive climate simulations and deploy measurement systems. Extreme events often unfold very quickly, leaving little time to iterate on simulations or re-position instruments. Through reinforcement learning, autonomous AI agents can be designed to make real-time decisions to characterize extreme climate events more efficiently through adaptive models and targeted observations.
Focal Area(s): The focus area is predictive modeling through the use of AI techniques and AI-derived model components with a particular emphasis on extreme weather in Atmospheric Science and power outages and shortages in Energy Science. Science Challenge: Predicting weather extremes (e.g., heavy precipitation, strong wind, and large hailstones), and weather-related power system outages and shortages can mitigate economic losses, save lives, support renewables integration, and improve power system resiliency. However, currently, the poor reliability and large uncertainty associated with the weather extreme prediction in the current climate models make the problem intractable. The key challenges are: (1) physical factors like green-house gases (GHGs), aerosols, and land use and land cover (LULC) can significantly impact extreme storms, but the understanding of these impacts is limited, particularly globally; (2) the convective permitting resolutions needed to model severe convective storms and their impacts are computationally prohibitive with global climate models (GCMs); (3) interactions between weather extremes and power system outages are complex and subject to great uncertainty. Current outage prediction models are short lead (~ 3 days), which do not allow for long-time planning of energy production and distribution. Moreover, we have limited capacity to predict weather events leading to sustained shortages in a renewable-energy-dominated power system. These challenges drive motivation for mechanistic understanding and reliable and efficient predictive modeling of extremes and their impacts from the sub-seasonal to long term projections.
Focal Area: (2) Data acquisition and assimilation enabled by machine learning, AI, and advanced methods including experimental/network design/optimization. We emphasize the importance of leveraging optimization techniques from AI/machine learning (ML) to solve challenging problems in Earth system modeling. Science Challenge: Automatic differentiation has had a transformative effect on ML by allowing the calculation of gradients of arbitrary functions in an incredibly large class of models. We can potentially realize similar improvements in parameter estimation and control for Earth system models (ESMs) by reimplementing them in computational frameworks from ML. Practitioners working with large (>10 7 parameters) models in ML and AI can obtain good predictive performance in a range of spatiotemporal tasks by making use of optimization via stochastic gradient descent and incorporating prior knowledge at multiple levels. We propose writing ESMs in open-source computational frameworks such as Torch, Tensorflow, and JAX to greatly expand the scope of environmental forecasting and management challenges, which can be addressed by leveraging automatic differentiation and gradient descent-like algorithms. We do not call for a wholesale replacement of physical models with data-driven surrogates, but rather advocate for interleaving physical and empirical equations in a manner that is most faithful to the extent of our scientific knowledge and observational data. Central to this topic is the merging of differentiable physical simulations with differentiable optimization layers, which are now both beginning to come to the forefront.
Focal Area(s): This white paper addresses how explainable machine learning (ML) algorithms can improve insights gained from complex data (Focal Area 3). We will also address how ML approaches related to sensor compression and low energy AI hardware can be used for efficient data acquisition (Focal Area 1). Science Challenge: We will focus on the coupled water cycle and carbon cycle processes in terrestrial ecosystems and terrestrial-aquatic interfaces. Thus, our approaches will be centered around several data-model integration challenges indicated in EESD strategic plans for two science focus areas: Terrestrial Ecosystem Science and Hydrobiogeochemistry. We can use AI to correct systematic model errors due to biases in either data or model structure/processes. Error patterns in model predictions usually vary by region, model, season etc. But there are systematic patterns in them. e.g., soil moisture tends to be overestimated in the arid western continental United States underestimated in wetter eastern USA; some land surface models tend to underestimate moisture in wet seasons and overestimate in dry seasons. Moreover, the consequences of extreme events (e.g., drought, extreme flooding, storm surges associated with tropical storms, hurricanes) on carbon cycle processes are not well represented in ecosystem and Earth system models. Redox-sensitive processes (e.g., rapid oxidation/reduction of iron and other redox-sensitive elements in soil microsites subjected to fluctuated hydrology) in terrestrial-aquatic interfaces further challenge model predictions of hot-spots (and hot-moments) due to poor understanding of underlying mechanisms. Thus, AI/ML approaches can be used to learn patterns in the data and model errors and use them to build model equations and correct process-based model errors.
Focal Area 3: Explainable AI Our confidence in the projections made by Earth System Models (ESMs) depends on understanding them to be, in some important respects, faithful representations of the Earth system. Here we present an “explainable Artificial Intelligence (AI)” method that allows us to uncover the dynamical structure of the observed and modeled Earth system, discover hidden links across wide spatiotemporal scales, target model development efforts at poorly-represented dynamics, and optimize observed or modeled data collection to maximize predictive information. Science Challenge: Dynamical system science for the Earth system poses unique challenges given the large degree of internal climate variability. Thus, tools that help us understand how ESMs succeed and fail at representing these dynamics are crucial, particularly in relation to the observed system. Furthermore, the computational and memory constraints on ESM data output motivate in situ analysis of ESM dynamics, including automatic detection of dynamical shifts. Also, of key importance are procedures that leverage ESMs to optimize observational campaigns for improving process representation, reducing structural uncertainty and improving model skill.
Focal Area(s): Focal area 2: Predictive modeling through the use of AI-derived model components; and Focal area 3: physics-guided AI. Science Challenge: Comprehensive models of many geophysical processes require a large number of state variables, disqualifying them for inclusion in Earth System Models (ESMs) for the foreseeable future. This white paper proposes the paradigm shift from the use of state variables representing explicit physical quantities to the use of machine-learning to create and integrate a compact, implicit representation of a physical system with a smaller number of state variables. As an initial application, we propose to create parsimonious machine-learned surrogate models of gas- and aerosol-phase chemistry and physics with the purpose of improving the accuracy of the representation of cloud formation and cloud-aerosol interaction in the E3SM model. This type of improved representation of cloud microphysics is critical for enhancing the predictability of water cycle extremes.
This whitepaper addresses the following focal area: (1) Data acquisition and assimilation enabled by machine learning, AI, and advanced methods including experimental/network design/optimization, unsupervised learning (including deep learning), and hardware-related efforts involving AI (e.g., edge computing)
Several problems in earth system modeling are dependent on highly multiscale phenomena, such as turbulence, where computational modeling is challenging and expensive. This issue is exacerbated in atmospheric and oceanic domains, due to inherent high-dimensionality of the problem. One approach to this problem has been reduced order modeling (ROM); which aims to represent the key physics of the phenomena as a low-dimensional system. AI methods have huge potential in building accurate, stable ROMs and parameter estimation for these ROMs, as it requires extracting nonlinearities and patterns from simulation and/or observational data. Developing physics-based AI approaches specialized for the complexities of multiscale data, along with strategies to account for uncertainties, will revolutionize rapid modeling, analysis and decision making for earth system problems of practical interest.
This white paper responds to Focal Area 1. The associated portfolio of research activities is well-suited to DOE’s asset mix of HPC platforms, climate expertise, climate simulation codes, and AI expertise, which creates an opportunity to use manifold-finding probabilistic AI methods to create more powerful data assimilation techniques that increase the fidelity and forecasting skill of Earth System Prediction.
This white paper addresses two of three focal areas identified in the white paper call: 1) Biogeochemical data acquisition and assimilation enabled by machine learning and 3) Insight gleaned from complex data using AI. We focus on AI application to complex biogeochemistry (BGC) data (e.g. laboratory experimental data, field manipulation data, literature data), which is an untapped source of information for improving Earth System Predictability (ESP).