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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 289 records · Page 16

AI-assisted transport of radioactive ion beams

Beams of radioactive heavy ions allow researchers to study rare and unstable atomic nuclei, shedding light into the internal structure of exotic nuclei and on how chemical elements are formed in stars. However, the extraction and transport of radioactive beams rely on time-consuming expert-driven tuning methods, where hundreds of parameters are manually optimized. Here, in this study, we introduce a system that employs Artificial Intelligence (AI), specifically utilizing Bayesian Optimization, to assist in the transport process of radioactive beams. We apply our methodology to real-life scenarios showing advantages when compared with standard tuning methods. This AI-assisted approach can be extended to other radioactive beam facilities around the world to improve operational efficiency and enhance scientific output.

43 PARTICLE ACCELERATORS↗

SatNet: A Benchmark for Satellite Scheduling Optimization

Satellites provide essential services such as networking and weather tracking, and the number of near-earth and deep space satellites are expected to grow rapidly in the coming years. Communications with terrestrial ground stations is one of the critical functionalities of any space mission. Satellite scheduling is a problem that has been scientifically investigated since the 1970s. A central aspect of this problem is the need to consider resource contention and satellite visibility constraints as they require line of sight. Due to the combinatorial nature of the problem, prior solutions such as linear programs and evolutionary algorithms require extensive compute capabilities to output a feasible schedule for each scenario. Machine learning based scheduling can provide an alternative solution by training a model with historical data and generating a schedule quickly with model inference. We present SatNet, a benchmark for satellite scheduling optimization based on historical data from the NASA Deep Space Network. We propose formulation of the satellite scheduling problem as a Markov Decision Process and use reinforcement learning (RL) policies to generate schedules. The nature of constraints imposed by SatNet differ from other combinatorial optimization problems such as vehicle routing studied in prior literature. Our initial results indicate that RL is an alternative optimization approach that can generate candidate solutions of comparable quality to existing state-of-the-practice results. However, we also find that RL policies overfit to the training dataset and do not generalize well to new data, thereby necessitating continued research on reusable and generalizable agents.

Wilson, Brian↗

The Impact of Dimensionality Reduction of Ion Counts Distributions on Preserving Moments, With Applications to Data Compression

The field of space physics has a long history of utilizing dimensionality reduction methods to distill data, including but not limited to spherical harmonics, the Fourier Transform, and the wavelet transform. Here, we present a technique for performing dimensionality reduction on ion counts distributions from the Multiscale Mission/Fast Plasma Investigation (MMS/FPI) instrument using a data-adaptive method powered by neural networks. This has applications to both feeding low-dimensional parameterizations of the counts distributions into other machine learning algorithms, and the problem of data compression to reduce transmission volume for space missions. The algorithm presented here is lossy, and in this work, we present the technique of validating the reconstruction performance with calculated plasma moments under the argument that preserving the moments also preserves fluid-level physics, and in turn a degree of scientific validity. The method presented here is an improvement over other lossy compressions in loss-tolerant scenarios like the Multiscale Mission/Fast Plasma Investigation Fast Survey or in non-research space weather applications.

D. da Silva↗

Improving GES Disc Data Search and Discovery Through AI Metadata Augmentation

NASA’s Goddard Earth Science (GES) Data and Information Services Center (DISC) is one of twelve data centers in NASA's Science Mission Directorate (SMD), providing vital earth science data to a diverse user base. To enhance the discoverability of this data, GES DISC employs a keyword search system, which leverages scientific keywords embedded in dataset metadata. However, the evolving nature of scientific applications of our data necessitates regular review and augmentation of these keywords. To address this, we developed a service to automatically predict missing science keywords in the metadata. This service constructs a knowledge graph from the latest GES DISC metadata within NASA’s Common Metadata Repository (CMR). Using an open-source library, we trained a machine learning model to predict absent science keywords in the metadata. Our preliminary results indicate that the model has high levels of accuracy at predicting science keywords in the dataset metadata when exposed to data not included in its training. These predicted keywords were then evaluated by GES DISC data curation scientists and compared against other AI tools for metadata augmentation. We aim to enhance the overall usability and accessibility of NASA’s earth science data by implementing this tool in our data curation processes.

Kendall Gilbert↗

hls4ml: A Flexible, Open-Source Platform for Deep Learning Acceleration on Reconfigurable Hardware

We present hls4ml, a free and open-source platform that translates machine learning (ML) models from modern deep learning frameworks into high-level synthesis (HLS) code that can be integrated into full designs for field-programmable gate arrays (FPGAs) or application-specific integrated circuits (ASICs). With its flexible and modular design, hls4ml supports a large number of deep learning frameworks and can target HLS compilers from several vendors, including Vitis HLS, Intel oneAPI and Catapult HLS. Together with a wider eco-system for software-hardware co-design, hls4ml has enabled the acceleration of ML inference in a wide range of commercial and scientific applications where low latency, resource usage, and power consumption are critical. In this paper, we describe the structure and functionality of the hls4ml platform. The overarching design considerations for the generated HLS code are discussed, together with selected performance results.

FOS: Computer and information sciences↗

ExaWorks software development kit: a robust and scalable collection of interoperable workflows technologies

Scientific discovery increasingly requires executing heterogeneous scientific workflows on high-performance computing (HPC) platforms. Heterogeneous workflows contain different types of tasks (e.g., simulation, analysis, and learning) that need to be mapped, scheduled, and launched on different computing. That requires a software stack that enables users to code their workflows and automate resource management and workflow execution. Currently, there are many workflow technologies with diverse levels of robustness and capabilities, and users face difficult choices of software that can effectively and efficiently support their use cases on HPC machines, especially when considering the latest exascale platforms. We contributed to addressing this issue by developing the ExaWorks Software Development Kit (SDK). The SDK is a curated collection of workflow technologies engineered following current best practices and specifically designed to work on HPC platforms. We present our experience with (1) curating those technologies, (2) integrating them to provide users with new capabilities, (3) developing a continuous integration platform to test the SDK on DOE HPC platforms, (4) designing a dashboard to publish the results of those tests, and (5) devising an innovative documentation platform to help users to use those technologies. Our experience details the requirements and the best practices needed to curate workflow technologies, and it also serves as a blueprint for the capabilities and services that DOE will have to offer to support a variety of scientific heterogeneous workflows on the newly available exascale HPC platforms.

97 MATHEMATICS AND COMPUTING↗

Convergent Manufacturing of Large-Scale Components for Nuclear Applications, via Additive Manufacturing and Powder Metallurgy Hot Isostatic Pressing

Powder metallurgy (PM)–hot isostatic pressing (PM-HIP) has long been recognized as a powerful route for producing fully dense, near net shape metallic components. By consolidating powders under high temperature and pressure, HIP provides isotropic properties, uniform microstructures, and scalability to complex geometries that are vital for sectors such as aerospace, energy, and nuclear power. Yet despite these advantages, the technology has remained constrained by costly trial and error canister fabrication, limitations of conventional forging, and incomplete knowledge about how the canister design influences final part properties. Additive manufacturing (AM), by contrast, thrives on design freedom and geometric flexibility but struggles with speed, scalability, and cost when applied to very large structures. The research presented in this report investigated how a convergent manufacturing approach, combining AM with PM-HIP, can merge the strengths of both technologies, leveraging AM’s flexibility for canister design and HIP’s consolidation capability to deliver reliable, large, and complex parts. The work progressed through three case studies that built on one another in scale and complexity. Small cylindrical canisters fabricated by conventional methods, laser powder bed fusion, and directed energy deposition were filled with stainless steel powders and subjected to HIP. The resulting parts demonstrated near-full density and mechanical properties on par with wrought stainless steel, showing for the first time that AM canisters can be a direct substitute for conventional ones without sacrificing quality. The next step involved a medium-scale, noncentrosymmetric T-valve, which is an enclosed, multibranch geometry that tested the limits of AM + PM-HIP integration. The T-valve achieved predictable shrinkage and uniform densification, confirming feasibility for enclosed designs. However, this study also revealed oxide inclusions and interfacial challenges at the AM + HIP boundary, underscoring the critical importance of controlling interface chemistry and employing robust, in situ strategies, such as melt pool monitoring and thermal monitoring, coupled with nondestructive evaluation techniques such as x-ray computed tomography. Finally, the effort culminated in fabricating a large-scale impeller weighing nearly 2000 lb and spanning 5 ft in diameter. Produced via multirobot wire arc AM and hot isostatic pressed to near-full density, the impeller validated industrial-scale feasibility. Predictive models closely matched experimental shrinkage, tensile properties were spatially uniform across the component, and the AM + PM-HIP interface proved mechanically sound despite the presence of oxide-decorated prior particle boundaries. This large-scale demonstration is a major milestone, showing that hybrid AM + PM‑HIP can reliably deliver components at reactor-relevant scales. Collectively, these studies charted a logical pathway: small-scale work built scientific confidence, medium-scale work highlighted opportunities and challenges, and large-scale work proved industrial impact. The overarching conclusion of this report is that AM + PM-HIP should not be seen as a replacement for forging but as a complementary pathway that provides the US with flexibility, resilience, and new options for manufacturing nuclear-grade components. Looking ahead, several directions emerge as critical to sustaining progress. Predictive modeling must become faster, more accessible, and more accurate, with digital twins and machine learning reducing reliance on trial and error. Powders and alloys must be optimized for HIP, with improved cleanliness, reduced oxides, and tailored chemistries that enhance creep, fatigue, and irradiation resistance. Interfaces between AM and HIP regions must be better engineered through coatings, machining strategies, and surface treatments to mitigate oxide formation and ensure reliable bonding to explore opportunities for HIP of targeted compositional parts, as well as multimaterial HIP cladding applications. Monitoring and nondestructive evaluation need to expand, incorporating multimodal sensors, x-ray computed tomography, and real-time data integration through platforms such as Pelican. At the same time, the pathway to industrial adoption requires techno-economic analysis, machinability studies, and qualification frameworks aligned with industry and regulatory standards. Finally, workforce and academic engagement must be strengthened. Programs that train technicians and engineers for US Navy and US Department of Energy manufacturing challenges should be paired with academic partnerships to support fundamental research, with open sharing of non-export-controlled data to accelerate innovation and build the next generation of experts. In conclusion, this report demonstrates that hybrid AM + PM-HIP is scientifically viable and strategically important. By combining the design agility of AM with the consolidation strength of HIP and embedding modeling, monitoring, and workforce development, this approach provided a transformative new capability for US manufacturing. The path forward is clear: hybrid AM + PM-HIP is not just a promising research direction but is also potentially an industrially relevant pathway that can reshape how nuclear-grade components are designed, qualified, and deployed.

36 MATERIALS SCIENCE↗

Statistical Classification of Biosignature Information using Multiple Instrument Observations

The accurate identification of biosignatures (indications of life) from data taken from remote or in situ planetary exploration is one of the most important challenges in astrobiology, the interdisciplinary field examining habitability and the potential for extraterrestrial life. This study employs machine learning algorithms to optimize the identification of biosignatures, with an emphasis on those which are agnostic to a specific biochemical basis. We exploit the wealth of terrestrial data available from biogenic and abiogenic systems to enhance efficient feature prioritization. Our dataset, pulled from public databases and laboratory recorded measurements, includes elemental abundance, isotopic fractionation, and VNIR/Raman spectra The data curation process included standardization for detection limits and ranges. Subsequent feature extraction yielded detailed inputs for machine learning, including combinations of elemental content, isotopic ratios, and parameters of spectral peaks and troughs. Feature significance was evaluated across diverse machine learning methodologies, such as k-nearest neighbors, logistic regression, Random Forest, support vector machines, and Gaussian Naïve Bayes, along with a combined voting classifier. We utilized Receiver Operating Characteristic Area Under the Curve (ROC AUC) across 2,000 50% test-train splits as a robust metric of model performance. Results revealed a promising ROC AUC of 0.853 for the combined voting classifier. Removing elemental abundance data notably reduced model accuracy (13% decrease in AUC), highlighting its critical role in biosignature detection. Several other individual data features exhibited significance within their respective data types, offering additional granularity. This research fortifies the relevance of machine learning to astrobiology, potentially enhancing life detection missions by allowing algorithmic prioritization of high-interest samples for further investigation. Future work will refine data standardization, expand the dataset to include more terrestrial systems, and incorporate convolutional neural networks for spectral feature extraction. The potential for public data sharing is also under exploration, reinforcing our commitment to collective scientific advancement.

Statistical↗

NeuroSEM: A hybrid framework for simulating multiphysics problems by coupling PINNs and spectral elements

Multiphysics problems that are characterized by complex interactions among fluid dynamics, heat transfer, structural mechanics, and electromagnetics, are inherently challenging due to their coupled nature. While experimental data on certain state variables may be available, integrating these data with numerical solvers remains a significant challenge. Physics-informed neural networks (PINNs) have shown promising results in various engineering disciplines, particularly in handling noisy data and solving inverse problems in partial differential equations (PDEs). However, their effectiveness in forecasting nonlinear phenomena in multiphysics regimes, particularly involving turbulence, is yet to be fully established. Here, this study introduces NeuroSEM, a hybrid framework integrating PINNs with the highfidelity Spectral Element Method (SEM) solver, Nektar++. NeuroSEM leverages the strengths of both PINNs and SEM, providing robust solutions for multiphysics problems. PINNs are trained to assimilate data and model physical phenomena in specific subdomains, which are then integrated into the Nektar++ solver. We demonstrate the efficiency and accuracy of NeuroSEM for thermal convection in cavity flow and flow past a cylinder. The framework effectively handles data assimilation by addressing those subdomains and state variables where the data is available. We applied NeuroSEM to the Rayleigh-B´enard convection system, including cases with missing thermal boundary conditions and noisy datasets. Finally, we applied the proposed NeuroSEM framework to real particle image velocimetry (PIV) data to capture flow patterns characterized by horseshoe vortical structures. Our results indicate that NeuroSEM accurately models the physical phenomena and assimilates the data within the specified subdomains. The framework’s plug-and-play nature facilitates its extension to other multiphysics or multiscale problems. Furthermore, NeuroSEM is optimized for efficient execution on emerging integrated GPU-CPU architectures. This hybrid approach enhances the accuracy and efficiency of simulations, making it a powerful tool for tackling complex engineering challenges in various scientific domains.

42 ENGINEERING↗

Detecting and Characterizing Fracture Zones Using a Convolutional Neural Network

This project directly supports the Geothermal Technologies Office (GTO) objectives outlined in the Multi-Year Program Plan (MYPP) by advancing two key research areas: “Exploration and Characterization” and “Data, Modeling, and Analysis.” This project has successfully demonstrated a pre-drilling ability to image and characterize the distribution and connectivity of subsurface faults and fractures, key parameters for identifying permeable pathways that enable geothermal fluids to circulate and produce energy. Specifically, we developed and implemented innovative machine learning methodologies to enhance geothermal exploration. Large-scale faults were detected using a Convolutional Neural Network (CNN), while small-scale fractures were characterized using a novel Double-Beam Neural Network (DBNN). These tools have proven both technically effective and cost-efficient by reducing reliance on expensive exploratory drilling. Through collaboration with our geothermal industry partner, this research has significantly advanced techniques for identifying hidden geothermal systems and extending the productive lifespan of existing geothermal fields. We applied our methods to two geothermal fields—Soda Lake (Nevada) and Lightning Dock (New Mexico)—to identify shallow steam-charged fracture zones and characterize deep faults at depths of 1.5-2 km. The steam zone identified at the Soda Lake geothermal field showed excellent agreement with prior drilling data, validating the effectiveness of our approaches. In addition, the analysis revealed three new prospective drilling targets for further development and verification. The outcomes of this project improve our scientific understanding of geothermal reservoir behavior, enhance exploration efficiency, extend the economic life of existing geothermal plants. Ultimately, these advancements contribute to GTO’s goal of achieving more sustainable, affordable, and data-driven geothermal energy development across the United States.

15 GEOTHERMAL ENERGY↗

High-Efficiency Solar-To-Fuel Photoelectrochemistry in Disordered Photonic Glass Electrodes (Final Technical Report)

This project investigated how photonic glass (PG) photoelectrodes—disordered arrangements of dielectric scatterers—can serve as scalable, tunable platforms for light trapping in photoelectrochemical (PEC) solar-to-fuel systems. By leveraging disorder-driven optical phenomena such as multiple scattering resonances and light localization, PG structures offer an alternative to conventional photonic crystals and inverse opals that require high structural precision. The scientific goals were to twofold: (1) develop approaches to predictive models for high performance PG electrodes based on light absorption simulations, and (2) fabricate, characterize, and optimize PG-based photoelectrodes for solar-to-hydrogen and solar-to-fuel photoelectrochemical applications. To overcome the complexity of ensemble optical simulations for disordered materials, the researchers developed a machine-learning-accelerated emulation of all configurations in the design space. With this approach, PG photoelectrodes based on a TiO2 semiconductor were designed to enhance PEC currents of up to one hundred times higher than the equivalent ultra-thin film photoanodes and several times higher than the equivalent photonic crystal. The research also explored integrated systems for electrochemical hydrogen production based on replacing water oxidation with the specific glycerol oxidation electrocatalysis. Overall, the project outlined an approach to a simple-to-fabricate photoelectrode system to drive photoelectrochemical reactions relevant to solar photochemical energy conversion.

14 SOLAR ENERGY↗

Automatic Generation of Algorithms for the Statistical Analysis of Planetary Nebulae Images

Analyzing data sets collected in experiments or by observations is a Core scientific activity. Typically, experimentd and observational data are &aught with uncertainty, and the analysis is based on a statistical model of the conjectured underlying processes, The large data volumes collected by modern instruments make computer support indispensible for this. Consequently, scientists spend significant amounts of their time with the development and refinement of the data analysis programs. AutoBayes [GF+02, FS03] is a fully automatic synthesis system for generating statistical data analysis programs. Externally, it looks like a compiler: it takes an abstract problem specification and translates it into executable code. Its input is a concise description of a data analysis problem in the form of a statistical model as shown in Figure 1; its output is optimized and fully documented C/C++ code which can be linked dynamically into the Matlab and Octave environments. Internally, however, it is quite different: AutoBayes derives a customized algorithm implementing the given model using a schema-based process, and then further refines and optimizes the algorithm into code. A schema is a parameterized code template with associated semantic constraints which define and restrict the template s applicability. The schema parameters are instantiated in a problem-specific way during synthesis as AutoBayes checks the constraints against the original model or, recursively, against emerging sub-problems. AutoBayes schema library contains problem decomposition operators (which are justified by theorems in a formal logic in the domain of Bayesian networks) as well as machine learning algorithms (e.g., EM, k-Means) and nu- meric optimization methods (e.g., Nelder-Mead simplex, conjugate gradient). AutoBayes augments this schema-based approach by symbolic computation to derive closed-form solutions whenever possible. This is a major advantage over other statistical data analysis systems which use numerical approximations even in cases where closed-form solutions exist. AutoBayes is implemented in Prolog and comprises approximately 75.000 lines of code. In this paper, we take one typical scientific data analysis problem-analyzing planetary nebulae images taken by the Hubble Space Telescope-and show how AutoBayes can be used to automate the implementation of the necessary anal- ysis programs. We initially follow the analysis described by Knuth and Hajian [KHO2] and use AutoBayes to derive code for the published models. We show the details of the code derivation process, including the symbolic computations and automatic integration of library procedures, and compare the results of the automatically generated and manually implemented code. We then go beyond the original analysis and use AutoBayes to derive code for a simple image segmentation procedure based on a mixture model which can be used to automate a manual preproceesing step. Finally, we combine the original approach with the simple segmentation which yields a more detailed analysis. This also demonstrates that AutoBayes makes it easy to combine different aspects of data analysis.

Fischer, Bernd↗

Microsecond-latency feedback at a particle accelerator by online reinforcement learning on hardware

The commissioning and operation of future large-scale scientific experiments will challenge current tuning and control methods. Reinforcement learning (RL) algorithms are a promising solution due to their ability to dynamically adapt to changing environments and consider delayed consequences. In many real-world applications, RL policies must produce actions in real time, often within microseconds to milliseconds, imposing significant constraints on system latency and computational overhead that conventional machine learning libraries are not designed to handle. To control phenomena in real time at these timescales, RL needs to be deployed on-the-edge, namely on dedicated hardware located near the system it controls, without relying on a host CPU or cloud-based inference. In this work we present the design and deployment of an experience accumulator system in a particle accelerator. In this system, deep-RL algorithms run using hardware acceleration and act within a few microseconds, enabling the use of RL for control of phenomena like beam instabilities. The training uses the collected data offline to reduce the number of operations carried out on the acceleration hardware. The proposed architecture was tested in real experimental conditions at the Karlsruhe research accelerator, a synchrotron light source, where the system was used to control artificially induced horizontal betatron oscillations in real-time, with a control loop period of just 2.7 μs. The results showed a performance comparable to the commercial feedback system available at the accelerator, demonstrating the viability and potential of this approach. Due to the self-learning and reconfiguration capability of this implementation, a seamless application to other control problems is possible. Applications range from particle accelerators to large-scale research and industrial facilities.

FPGA↗

Final Scientific and Technical Report

Final Scientific and Technical Report for the DOE AI grant funded under title "AI for a more precise future of the top quark"

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Implicit neural representations for experimental steering of advanced experiments

Scattering measurements using electrons, neutrons, or photons are essential for obtaining microscopic insights into materials. However, limited facility availability and high-dimensional scattering data necessitate more efficient experimental steering techniques. Here, we report a machine learning method that guides scattering data collection and facilitates real-time estimation of model parameters, given a reliable forward model to simulate experimental signals. We employ implicit neural representations as efficient surrogates that link model parameters with simulated spectroscopies. This enables a Bayesian optimal experimental design framework to estimate the probability distributions of parameters from high-dimensional scattering data. We demonstrate the proposed method using inelastic neutron scattering with simulated and real experimental data, highlighting the method’s ability to provide real-time parameter estimation with quantified uncertainties and to deliver informed experimental guidance that reduces experimental time while maximizing scientific output. This approach paves the way for accelerated discoveries in condensed matter through scattering measurements.

36 MATERIALS SCIENCE↗

Interpretable machine learning models classify minerals via spectroscopy

Developing methods to identify mineral species confidently and rapidly from Raman spectral analysis is critical to numerous fields. Traditionally, analysis relies on pattern matching the Raman spectrum of an unknown dataset with a supporting library of well-characterized spectral data, which may prove difficult for environmental samples that are poorly crystalline or phase mixtures. Here, we developed interpretable machine learning models that can classify uranium minerals by secondary oxyanion chemistry and other physicochemical properties based solely on Raman spectra. This new ML method produces a mineral profile of physical and chemical properties for an unknown sample and can rapidly classify or identify unknown minerals from Raman data, without the need for an exact pattern match in a spectral library. Training models are validated by 1. Strong correlation of high confidence model regions with published spectroscopic assignments and 2. Correct classification of a mineral not present in training data. Training data are from the Compendium of Uranium Raman and Infrared Experimental Spectra and available crystallographic information files within the open-source Smart Spectral Matching scientific framework. Physically meaningful classifier models can rapidly identify key structural and chemical information about unknown uranium minerals and the overall methodology is broadly applicable for mineral phases.

Machine learning↗

An information-matching approach to optimal experimental design and active learning

The efficacy of mathematical models heavily depends on the quality of the training data, yet collecting sufficient data is often expensive and challenging. Many modeling applications require inferring parameters only as a means to predict other quantities of interest (QoI). Because models often contain many unidentifiable (sloppy) parameters, QoIs often depend on a relatively small number of parameter combinations. Therefore, we introduce an information-matching criterion based on the Fisher information matrix to select the most informative training data from a candidate pool. This method ensures that the selected data contain sufficient information to learn only those parameters that are needed to constrain downstream QoIs. It is formulated as a convex optimization problem, making it scalable to large models and datasets. Here, we demonstrate the effectiveness of this approach across various modeling problems in diverse scientific fields, including power systems and underwater acoustics. Finally, we use information-matching as a query function within an active learning (AL) loop for materials science applications. In all these applications, we find that a relatively small set of optimal training data can provide the necessary information for achieving precise predictions. These results are encouraging for diverse future applications, particularly AL in large machine-learning models.

Materials science↗

A structured framework for predicting sustainable aviation fuel properties using liquid-phase FTIR and machine learning

Sustainable aviation fuels have the potential to improve efficiency, reduce emissions, and enhance energy security. To help identify viable sustainable aviation fuels and accelerate research, machine learning models have been developed to predict relevant physicochemical properties. However, many models have limited applicability, leverage data from complex analytical techniques with confined spectral ranges, or use feature decomposition methods that offer limited interpretability. Using liquid-phase Fourier Transform Infrared (FTIR) spectra, this study presents a structured method for creating accurate and interpretable property prediction models for neat molecules, aviation fuels, and blends. Liquid FTIR spectra can be collected quickly and consistently, offering high reliability, sensitivity, and component specificity using less than 2 ml of sample. The method first decomposes FTIR spectra into fundamental building blocks using non-negative matrix factorization (NMF) to enable scientific analysis of FTIR spectra attributes and fuel properties. The NMF features are then used to create five ensemble models for predicting final boiling point, flash point, freezing point, density at 15°C, and kinematic viscosity at -20°C. All models were trained using experimental property data from neat molecules, aviation fuels, and blends. The models accurately predict key properties across a broad range of neat molecules and representative fuels and blends, while enabling interpretation of relationships between compositional elements, such as functional groups or chemical classes, and their resulting properties. This demonstrates strong potential to support sustainable aviation fuel research and development. The models and data are available on an interactive web tool.

Fourier transform infrared spectroscopy↗