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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

On the universality of S n -equivariant k -body gates

The importance of symmetries has recently been recognized in quantum machine learning from the simple motto: if a task exhibits a symmetry (given by a group $\mathfrak{G}$), the learning model should respect said symmetry. This can be instantiated via $\mathfrak{G}$-equivariant quantum neural networks (QNNs), i.e. parametrized quantum circuits whose gates are generated by operators commuting with a given representation of $\mathfrak{G}$. In practice, however, there might be additional restrictions to the types of gates one can use, such as being able to act on at most k qubits. In this work we study how the interplay between symmetry and k-bodyness in the QNN generators affect its expressiveness for the special case of $\mathfrak{G}=S_n$, the symmetric group. Our results show that if the QNN is generated by one- and two-body Sn-equivariant gates, the QNN is semi-universal but not universal. That is, the QNN can generate any arbitrary special unitary matrix in the invariant subspaces, but has no control over the relative phases between them. Then, we show that in order to reach universality one needs to include n-body generators (if n is even) or ($n-1$)-body generators (if n is odd). As such, our results brings us a step closer to better understanding the capabilities and limitations of equivariant QNNs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

DNABERT-S: pioneering species differentiation with species-aware DNA embeddings

SUMMARY: We introduce DNABERT-S, a tailored genome model that develops species-aware embeddings to naturally cluster and segregate DNA sequences of different species in the embedding space. Differentiating species from genomic sequences (i.e. DNA and RNA) is vital yet challenging, since many real-world species remain uncharacterized, lacking known genomes for reference. Embedding-based methods are therefore used to differentiate species in an unsupervised manner. DNABERT-S builds upon a pre-trained genome foundation model named DNABERT-2. To encourage effective embeddings to error-prone long-read DNA sequences, we introduce Manifold Instance Mixup (MI-Mix), a contrastive objective that mixes the hidden representations of DNA sequences at randomly selected layers and trains the model to recognize and differentiate these mixed proportions at the output layer. We further enhance it with the proposed Curriculum Contrastive Learning (C2LR) strategy. Empirical results on 28 diverse datasets show DNABERT-S's effectiveness, especially in realistic label-scarce scenarios. For example, it identifies twice more species from a mixture of unlabeled genomic sequences, doubles the Adjusted Rand Index (ARI) in species clustering, and outperforms the top baseline's performance in 10-shot species classification with just a 2-shot training. AVAILABILITY AND IMPLEMENTATION: Model, codes, and data are publically available at https://github.com/MAGICS-LAB/DNABERT_S.

Zhou, Zhihan↗
DOE OSTI2026

A Physics-Aligned Multi-Domain Machine Learning Framework for Time-Localised Diagnosis of Power Electronics Faults

This paper presents a physics-aligned framework for fault diagnosis in multi-phase power-electronic systems using cycle-synchronous windowing and multi-domain features derived from Fourier, wavelet, and Hilbert–Huang representations. While both logistic regression and multilayer perceptron (MLP) models achieve perfect performance under standard evaluation, blind unseen testing reveals a critical failure in a baseline MLP. This is shown to arise from model selection based on validation accuracy. Using validation-loss-based selection restores correct unseen performance and improves confidence. Feature ablation shows that Fourier and wavelet features dominate, while computational analysis indicates that feature extraction, particularly HHT, governs runtime.

Kumar, Praveen [ORNL] (ORCID:0000000291877857)↗
DOE OSTI2024

Enhancing Lattice Kinetic Schemes for Fluid Dynamics with Lattice-Equivariant Neural Networks

A new class of equivariant neural networks is presented, hereby dubbed lattice-equivariant neural networks (LENNs), designed to satisfy local symmetries of a lattice structure. The approach develops within a recently introduced framework aimed at learning neural network-based surrogate models’ lattice Boltzmann collision operators. Whenever neural networks are employed to model physical systems, respecting symmetries and equivariance properties has been shown to be key for accuracy, numerical stability, and performance. Here, hinging on ideas from group representation theory, trainable layers are defined whose algebraic structure is equivariant with respect to the symmetries of the lattice cell. In this work, the presented method naturally allows for efficient implementations, in terms of both memory usage and computational costs, supporting scalable training/testing for lattices in two spatial dimensions and higher (in which the size of symmetry group grows). The approach is validated and tested considering 2D and 3D flowing dynamics, both in laminar and turbulent regimes. It is compared with group-averaged-based symmetric networks and with plain, nonsymmetric, networks, showing how the presented approach unlocks the (a posteriori) accuracy and training stability of the former models and the train/inference speed of the latter networks. (LENNs are about one order of magnitude faster than group-averaged networks in 3D.) The work in this paper opens toward practical use of machine learning-augmented lattice Boltzmann CFD in real-world simulations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A system identification approach for non-intrusive reduced order modeling of radiation-induced photocurrents

In this study, development of compact photocurrent models is currently dominated by analytical techniques that rely on physical assumptions to render the governing equations solvable in a closed form. Violation of these assumptions can reduce the accuracy of the models and/or limit their scope. In this paper we show that system identification of nonlinear state-space systems can serve as an alternative numerical basis for non-intrusive reduced order modeling of photocurrent effects. To that end we develop a compact gray box photocurrent model (GBPM) by using a state-space representation with a low-dimensional latent state equation that mimics a mathematical model for the response of an idealized class of devices to ionizing radiation. In so doing we obtain a model that learns the dynamics of a quantity of interest directly from its measurements without requiring snapshots of the internal device state or its discretized model, and can be inferred from very small data sets. To demonstrate the approach we train the GBPM using a small experimental data set for a Z5236 Zener diode and a small synthetic data set obtained by simulating a synthetic pn-junction device. We then compare the GBPMs with black box models trained on the same data and show that performance of the latter is limited by the size of the data set, while the former are able to achieve excellent performance in both the reproductive and the predictive regimes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Learning earthquake ground motions via conditional generative modeling

Predicting high-fidelity ground motions for future earthquakes is crucial for seismic hazard assessment and infrastructure resilience. Conventional empirical simulations suffer from sparse sensor distribution and geographically localized earthquake locations, while physics-based methods are computationally intensive and require accurate representations of Earth structures and earthquake sources. We propose an artificial intelligence (AI) spectrogram generator, Conditional Generative Modeling for Ground Motion (CGM-GM). CGM-GM leverages earthquake magnitudes and geographic coordinates of earthquakes and sensors as inputs, when postprocessed with phase information, capturing spatially continuous Fourier amplitude spectra (FAS) as well as properties such as P and S arrivals, and waveform durations, without explicit physics constraints. This is achieved through a probabilistic autoencoder that extracts latent distributions in the time-frequency domain and variational sequential models for prior and posterior distributions. We evaluate the performance of CGM-GM using small-magnitude earthquake records from the San Francisco Bay Area, a region with high seismic risks. Here, we report that CGM-GM demonstrates potential for complementing physics-based simulations and non-ergodic empirical ground motion models, as well as shows promise in seismology and beyond.

geophysics↗
DOE OSTI2026

Hofmann Stability Charts Revisited for PIP-II: From Classical Theory to Assumption-Free and ML-Driven Maps

The Hofmann stability chart remains a standard for visualizing parametric resonances in space-charge–dominated linacs, but its use typically relies on non-oscillatory Vlasov dispersion relations with simplifying assumptions (continuous focusing, KV phase space, linear optics, limited transverse–longitudinal coupling). We revisit the chart for the PIP-II linac along three tracks. (1) We reproduce the conventional maps in the (νz/νx, νx/ν0x) plane for relevant εz/εx, providing a validated reference. (2) We remove key assumptions by deriving stability surfaces directly from multi-particle tracking with realistic lattice discreteness, RF defocusing, solenoid/quad optics, and bunched-beam dynamics; local tunes and early-time growth rates are estimated from envelope oscillations and projected to the same coordinates. These assumption-reduced maps recover the canonical stopbands while revealing shifts and broadenings driven by tune modulation, non-KV distributions, and transverse–longitudinal coupling at PIP-II intensities. (3) We train a compact machine-learning surrogate that emulates the growth surface from zero-current optics, tune depression, emittance ratio, bunching factor, and selected lattice descriptors, enabling rapid scans and online working-point selection. We compare the three representations on representative PIP-II sections and discuss implications for commissioning guard bands, resonance avoidance, and routine operations.

Pathak, Abhishek [Fermilab] (ORCID:000000021704208↗
DOE OSTI2025

Masked Symbol Modeling for Demodulation of Oversampled Baseband Communication Signals in Impulsive Noise-Dominated Channels

Recent breakthroughs in natural language processing show that attention mech- anism in Transformer networks, trained via masked-token prediction, enables models to capture the semantic context of the tokens and internalize the grammar of language. While the application of Transformers to communication systems is a burgeoning field, the notion of context within physical waveforms remains under-explored. This paper addresses that gap by re-examining inter-symbol con- tribution (ISC) caused by pulse-shaping overlap. Rather than treating ISC as a nuisance, we view it as a deterministic source of contextual information embedded in oversampled complex baseband signals. We propose Masked Symbol Model- ing (MSM), a framework for the physical (PHY) layer inspired by Bidirectional Encoder Representations from Transformers methodology. In MSM, a subset of symbol-aligned samples is randomly masked, and a Transformer predicts the missing symbol identifiers using the surrounding “in-between” samples. Through this objective, the model learns the latent syntax of complex baseband waveforms. We illustrate MSM’s potential by applying it to the task of demodulating sig- nals corrupted by impulsive noise, where the model infers corrupted segments by leveraging the learned context. Our results suggest a path toward receivers that interpret, rather than merely detect communication signals, opening new avenues for context-aware PHY layer design.

Bedir, Oguz↗
DOE OSTI2026

A hybrid Penman-Monteith and machine learning model for simulating evapotranspiration and its components

Integrating physical processes with machine learning has advanced evapotranspiration (ET) simulation, yet most hybrid models fail to partition total ET into its components: soil evaporation (E) and vegetation transpiration (T). This study introduces Residual Neural Network–Penman–Monteith (RNN-PM), a novel hybrid dual-source ET model designed to overcome this limitation. The model synergizes the physically-based Penman–Monteith framework with three specialized residual neural networks trained to estimate key conductance parameters (canopy conductance, soil surface conductance, and aerodynamic conductance). Furthermore this explicit parameterization allows for the direct partitioning of total ET. Validation at National Ecological Observatory Network (NEON) flux sites using high-frequency partitioned E and T shows that RNN-PM reliably reproduces ET and the transpiration fraction (T/ET). For ET, the model achieves an average Kling–Gupta efficiency (KGE) of 0.89 and a root-mean-square error (RMSE) of 0.55 mm/day; for T/ET, the KGE is 0.87 with an RMSE of 0.06. Furthermore, RNN-PM demonstrates robust generalization, accurately simulating ET and its components well beyond the initial training dataset, even under extreme climatic conditions. This study extended the analysis by comparing the RNN-PM model with seven established dual-source ET models. The results indicate that RNN-PM outperforms both conventional machine learning models and purely physical process-based models in simulating ET components in most cases. Among the purely physical process-based dual-source models, those based on surface temperature decomposition showed improved performance as the leaf area index (LAI) decreased when evaluated against high-frequency ET component datasets. In contrast, the performance of conductance-based dual-source models declined with decreasing LAI. Although purely machine learning-based models can produce relatively accurate simulations of ET components, they often exhibit limited generalization capability, an issue that the RNN-PM model effectively overcomes. Ultimately, the RNN-PM model represents a significant advance in simulating ET components, offering a novel and scalable approach for improving the representation of land–atmosphere interactions in Earth system models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

U-Surf: a global 1 km spatially continuous urban surface property dataset for kilometer-scale urban-resolving Earth system modeling

High-resolution urban climate modeling has faced substantial challenges due to the absence of a globally consistent, spatially continuous, and accurate dataset to represent the spatial heterogeneity of urban surfaces and their biophysical properties. This deficiency has long obstructed the development of urban-resolving Earth system models (ESMs) and ultra-high-resolution urban climate modeling, over large domains. Here, we present U-Surf, a first-of-its-kind 1 km resolution present-day (circa 2020) global continuous urban surface parameter dataset. Using the urban canopy model (UCM) in the Community Earth System Model as a base model for satisfying dataset requirements, U-Surf leverages the latest advances in remote sensing, machine learning, and cloud computing to provide the most relevant urban surface biophysical parameters, including radiative, morphological, and thermal properties, for UCMs at the facet and canopy level. Generated using a systematically unified workflow, U-Surf ensures internal consistency among key parameters, making it the first globally coherent urban canopy surface dataset. U-Surf significantly improves the representation of the urban land heterogeneity both within and across cities globally; provides essential, high-fidelity surface biophysical constraints to urban-resolving ESMs; enables detailed city-to-city comparisons across the globe; and supports next-generation kilometer-resolution Earth system modeling across scales. U-Surf parameters can be easily converted or adapted to various types of UCMs, such as those embedded in weather and regional climate models, as well as air quality models. The fundamental urban surface constraints provided by U-Surf can also be used as features for machine learning models and can have other broad-scale applications for socioeconomic, public health, and urban planning contexts. We expect U-Surf to advance the research frontier of urban system science, climate-sensitive urban design, and coupled human–Earth systems in the future. The dataset is publicly available at https://doi.org/10.5281/zenodo.11247598 (Cheng et al., 2024).

Cheng, Yifan [Univ. of Illinois at Urbana-Champaig↗
DOE OSTI2024

End-to-end codesign of Hessian-aware quantized neural networks for FPGAs

Here, we develop an end-to-end workflow for the training and implementation of co-designed neural networks (NNs) for efficient field-programmable gate array (FPGA) hardware. Our approach leverages Hessian-aware quantization of NNs, the Quantized Open Neural Network Exchange intermediate representation, and the hls4ml tool flow for transpiling NNs into FPGA firmware. This makes efficient NN implementations in hardware accessible to nonexperts in a single open sourced workflow that can be deployed for real-time machine-learning applications in a wide range of scientific and industrial settings. We demonstrate the workflow in a particle physics application involving trigger decisions that must operate at the 40-MHz collision rate of the CERN Large Hadron Collider (LHC). Given the high collision rate, all data processing must be implemented on FPGA hardware within the strict area and latency requirements. Based on these constraints, we implement an optimized mixed-precision NN classifier for high-momentum particle jets in simulated LHC proton-proton collisions.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Active learning of a crystal plasticity flow rule from discrete dislocation dynamics simulations

Continuum-scale material deformation models, such as crystal plasticity (CP), can significantly enhance their predictive accuracy by incorporating input from lower-scale (i.e. mesoscale) models. The procedure to generate and extract the relevant information is however typically complex and ad hoc, involving decision and intervention by domain experts, leading to long development times. In this study, we develop a principled approach for calibration of continuum-scale models using lower scale information by representing a CP flow rule as a Gaussian process model. This representation allows for efficient parameter space exploration, guided by the uncertainty embedded in the model through a process known as Bayesian optimization (BO). We demonstrate a semi-autonomous BO loop which instantiates discrete dislocation dynamics simulations whose initial conditions are automatically chosen to optimize the uncertainty of a model CP flow rule. Our self-guided computational pipeline efficiently generated a dataset and corresponding model whose error, uncertainty, and physical feature sensitivities were validated with comparison to an independent dataset four times larger, demonstrating a valuable and efficient active learning implementation readily transferable to similar material systems.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Leveraging large language models to address data scarcity in machine learning for graphene synthesis

Machine learning in experimental materials science faces significant challenges due to the scarcity of data, which are costly and time-consuming to generate, particularly when relying on in-house experiments. Literature data mining offers a potential solution but introduces issues like mixed data quality, inconsistent formats, and non-uniform reporting of synthesis parameters, resulting in partially missing and heterogeneous features across the dataset. Here, we propose data imputation and feature engineering methods that employ pre-trained large language models (LLMs) to enhance machine learning performance on scarce, heterogeneous datasets, demonstrated on graphene CVD synthesis data and the ML-HydPARK hydrogen storage dataset. GPT models perform data imputation via tailored prompting and semantic normalization of inconsistently reported features through embeddings, for example, to harmonize the complex nomenclature of CVD substrates. Beyond yielding more diverse and richer feature representations than traditional methods such as K-nearest neighbors (KNN) and Multivariate Imputation by Chained Equations (MICE), LLM-based data imputation is evaluated against dataset characteristics and prompting strategies. We vary the level of autonomy granted to the LLM, from generic prompting that leverages pre-trained knowledge for autonomous data generation to data-informed prompting that constrains outputs using target-specific information, and demonstrate which level of autonomy yields superior imputation performance across datasets and feature types. The proposed data engineering methods markedly improve downstream performance; for example, in graphene layer number classification using a support vector machine (SVM), binary accuracy increases from 39% to 65% and ternary accuracy from 52% to 72%. Fine-tuning experiments on both datasets show that combining our proposed LLM-based data imputation and feature encoding methods with numerical machine learning predictors outperforms standalone fine-tuned LLM predictors in data-scarce settings. The proposed strategies emphasize data enhancement techniques rather than refining learning architectures or regularizing loss functions, offering a broadly applicable framework for improving machine learning performance on scarce, inhomogeneous datasets.

Chemical vapor deposition↗
DOE OSTI2025

A kinetic-based regularization method for data science applications

We propose a physics-based regularization technique for function learning, inspired by statistical mechanics. By drawing an analogy between optimizing the parameters of an interpolator and minimizing the energy of a system, we introduce corrections that impose constraints on the lower-order moments of the data distribution. This minimizes the discrepancy between the discrete and continuum representations of the data, in turn allowing to access more favorable energy landscapes, thus improving the accuracy of the interpolator. Our approach improves performance in both interpolation and regression tasks, even in high-dimensional spaces. Unlike traditional methods, it does not require empirical parameter tuning, making it particularly effective for handling noisy data. We also show that thanks to its local nature, the method offers computational and memory efficiency advantages over Radial Basis Function interpolators, especially for large datasets.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Comparative study of machine learning techniques for post-combustion carbon capture systems

Computational analysis of countercurrent flows in packed absorption columns, often used in solvent-based post-combustion carbon capture systems (CCSs), is challenging. Typically, computational fluid dynamics (CFD) approaches are used to simulate the interactions between a solvent, gas, and column's packing geometry while accounting for the thermodynamics, kinetics, heat, and mass transfer effects of the absorption process. These simulations can then be used explain a column's hydrodynamic characteristics and evaluate its CO 2 -capture efficiency. However, these approaches are computationally expensive, making it difficult to evaluate numerous designs and operating conditions to improve efficiency at industrial scales. In this work, we comprehensively explore the application of statistical ML methods, convolutional neural networks (CNNs), and graph neural networks (GNNs) to aid and accelerate the scale-up and design optimization of solvent-based post-combustion CCSs. We apply these methods to CFD datasets of countercurrent flows in absorption columns with structured packings characterized by several geometric parameters. We train models to use these parameters, inlet velocity conditions, and other model-specific representations of the column to estimate key determinants of CO 2 -capture efficiency without having to simulate additional CFD datasets. We also evaluate the impact of different input types on the accuracy and generalizability of each model. We discuss the strengths and limitations of each approach to further elucidate the role of CNNs, GNNs, and other machine learning approaches for CO 2 -capture property prediction and design optimization.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Developing a Prototype Methodology to Rank CO2-EOR Wells and Assess Their Reuse Potential for Geologic Carbon Storage

This paper presents a prototype methodology to assess the possible transition of Class II carbon dioxide-enhanced oil recovery (CO2-EOR) wells to Class VI wells. The focus is on wellbore construction materials—casing, cement, tubing, and the packer—and includes comprehensive workflows to evaluate these materials, with primary emphasis on compliance with Environmental Protection Agency (EPA) Class VI well construction and conversion guidelines. These workflows systematically assess material properties and performance criteria to ensure regulatory compliance and optimize long-term wellbore integrity and functionality. Utilizing Python scripts and JavaScript Object Notation (JSON) representations, the study automates checks on digitized Texas Railroad Commission (TRRC) data to rank wells based on workflow criteria. By emphasizing critical factors such as casing integrity, cementing techniques, tubing compatibility, and packer selection, the methodology helps well owners and operators prioritize wells for potential reuse as CO2 injection wells. Given limitations in digitized data, manual user verification is required in some sections. Future improvements include integrating non-digitized data through web scraping and machine learning techniques. This research serves as a practical guide for stakeholders, supporting environmental compliance and sustainable well operations.

geologic carbon sequestration↗
DOE OSTI2025

Enhancing Drinking Water Quality Modeling: Leveraging Physics Informed Neural Networks for Learning with Imperfect Reaction Models and Partial Data

Chemical kinetics models, typically formulated as systems of ordinary or partial differential equations, are valuable tools for simulating drinking water quality. However, these models often face inaccuracies due to discrepancies between the laboratory and the real-world conditions, as well as limitations in experimental analytical methods, hindering the accurate representation of the true underlying chemical mechanisms. In this study, we propose a Physics Informed Neural Network (PINN), using the eXtreme Theory of Functional Connections, to improve the prediction of chemical concentrations over time. The PINN method accounts for imperfect chemical models and incorporates partial data to improve predictions. Focusing on reactions describing water disinfection residual and disinfectant byproduct formation, which are crucial for public health and regulatory compliance, we demonstrate that the PINN model is able to accurately predict the concentrations of chemical species across various pH values. Notably, the model extends its accuracy to predict concentrations of chemical species not originally included in its training data. The developed method can be extended to a variety of chemical systems, offering a wide array of potential applications.

13 HYDRO ENERGY↗
DOE OSTI2026

Challenges and Vision for Standardization of Biopolymer Data Sets for Machine Learning

Machine learning (ML) is transforming materials research, yet potential for biopolymer discovery remains constrained by fragmented data and nonstandardized reporting. Biopolymers differ significantly from synthetic polymers, requiring specialized approaches to represent their biosynthetic origins, hierarchical structures, and application-specific metrics. In this Perspective, we identify three core challenges limiting biopolymer representation: information encoding, data quality, and data sharing. We describe the most pressing issues and propose commensurate approaches to address each key challenge. Recommendations include the design and adoption of biopolymer-specific fingerprinting and representation frameworks, development of hybrid human-large language model (LLM) data extraction strategies, and expanding Findable, Accessible, Interoperable, Reusable (FAIR)-compliant repositories. We propose a robust foundation to define interoperable, high-quality data sets that capture the full context of biopolymer materials. Standardized metadata, shared ontologies, and community-driven infrastructure would enable scalable, reproducible workflows and accelerate the ML-driven development of biopolymers.

36 MATERIALS SCIENCE↗