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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

V-HAMSTeR v1.0.0

V-HAMSTeR is a bioinformatics software tool designed to predict the hosts of viruses directly from genomic sequences. It can be used by researchers to predict animal, prokaryotic, plant, protist or fungal viral hosts including viruses that may be fragmented or discovered in environmental metagenomic datasets. Features & Uses: The software employs a novel dual-stream deep learning architecture that dynamically fuses implicit sequence embeddings from a genomic foundation model with 13 explicit, handcrafted biological features (e.g., coding density and strand switch rates). To ensure maximum reliability, V=HAMSTeR deploys a 5-fold deep ensemble calibrated via Joint Temperature Scaling, providing users with statistically rigorous confidence probabilities. It also features an automated sequence chunking and mean-pooling module to seamlessly process variable-length contigs. Advantages Over Similar Technologies: Existing tools (e.g., IPEV, RNAVirHost) typically rely on either basic k-mers or isolated neural networks. V-HAMSTeR's hybrid architecture captures both broad genomic context and specific biological motifs that standalone foundation models often miss. Furthermore, unlike competitor tools that struggle with incomplete data or exhibit extreme overconfidence, V-HAMSTeR is explicitly benchmarked and mathematically calibrated for fragmented assemblies (1kb–10kb). This makes it uniquely robust, accurate, and trustworthy for the messy reality of real-world environmental viromics.

Grigson, Susie [Lawrence Berkeley National Laborat↗
DOE OSTI2026

Recurrent convolutional neural networks for modeling nonadiabatic dynamics of quantum-classical systems

Recurrent neural networks (RNNs) have recently been extensively applied to model the time evolution in fluid dynamics, weather predictions, and even chaotic systems due to their ability to capture temporal dependencies and sequential patterns in data. Here we present an RNN model based on convolutional neural networks for modeling the nonlinear nonadiabatic dynamics of hybrid quantum-classical systems. The dynamical evolution of the hybrid systems is governed by equations of motion for classical degrees of freedom and von Neumann equation for electrons. The Physics-Aware Recurrent Convolution (PARC) neural network structure incorporates a differentiator-integrator architecture that inductively models the spatiotemporal dynamics of generic physical systems. Here, we apply our RNN approach to learn the space-time evolution of a one-dimensional semiclassical Holstein model after an interaction quench. For shallow quenches (small changes in electron-lattice coupling), the deterministic dynamics can be accurately captured using a single-CNN-based recurrent network. In contrast, deep quenches induce chaotic evolution, making long-term trajectory prediction significantly more challenging. Nonetheless, we demonstrate that the PARC-CNN architecture can effectively learn the statistical climate of the Holstein model under deep-quench conditions.

Holstein model↗
DOE OSTI2025

AutoTandemML: Active Learning Enhanced Tandem Neural Networks for Inverse Design Problems

Inverse design in science and engineering involves determining optimal design parameters that achieve desired performance outcomes, a process often hindered by the complexity and high dimensionality of design spaces, leading to significant computational costs. To tackle this challenge, we propose a novel hybrid approach that combines active learning with Tandem Neural Networks to enhance the efficiency and effectiveness of solving inverse design problems. Active learning allows to selectively sample the most informative data points, reducing the required dataset size without compromising accuracy. We investigate this approach using three benchmark problems: airfoil inverse design, photonic surface inverse design, and scalar boundary condition reconstruction in diffusion partial differential equations. We demonstrate that integrating active learning with Tandem Neural Networks outperforms standard approaches across the benchmark suite, achieving better accuracy with fewer training samples.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Machine learning to alleviate Hubbard-model sign problems

Lattice Monte Carlo calculations of interacting systems on nonbipartite lattices exhibit an oscillatory imaginary phase known as the phase or sign problem, even at zero chemical potential. One method to alleviate the sign problem is to analytically continue the integration region of the state variables into the complex plane via holomorphic flow equations. For asymptotically large flow times, the state variables approach manifolds of constant imaginary phase known as Lefschetz thimbles. Furthermore, flowing such variables and calculating the ensuing Jacobian is a computationally demanding procedure. In this paper, we demonstrate that neural networks can be trained to parametrize suitable manifolds for this class of sign problem and drastically reduce the computational cost for different severely afflicted small volume systems. In particular, we apply our method to the Hubbard model on the triangle and tetrahedron, both of which are nonbipartite. At strong interaction strengths and modest temperatures, the tetrahedron suffers from a severe sign problem that cannot be overcome with standard reweighting techniques, while it quickly yields to our method. We benchmark our results with exact calculations and comment on future directions of this work.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Partitioning net carbon dioxide fluxes into photosynthesis and respiration using neural networks

The eddy covariance (EC) technique is used to measure the net ecosystem exchange (NEE) of CO 2 between ecosystems and the atmosphere, offering a unique opportunity to study ecosystem responses to climate change. NEE is the difference between the total CO 2 release due to all respiration processes (RECO), and the gross carbon uptake by photosynthesis (GPP). These two gross CO 2 fluxes are derived from EC measurements by applying partitioning methods that rely on physiologically based functional relationships with a limited number of environmental drivers. However, the partitioning methods applied in the global FLUXNET network of EC observations do not account for the multiple co-acting factors that modulate GPP and RECO flux dynamics. To overcome this limitation, we developed a hybrid data-driven approach based on combined neural networks (NN C-part ). NN C-part incorporates process knowledge by introducing a photosynthetic response based on the light-use efficiency (LUE) concept, and uses a comprehensive dataset of soil and micrometeorological variables as fluxes drivers. We applied the method to 36 sites from the FLUXNET2015 dataset and found a high consistency in the results with those derived from other standard partitioning methods for both GPP (R 2 > .94) and RECO (R 2 > .8). High consistency was also found for (a) the diurnal and seasonal patterns of fluxes and (b) the ecosystem functional responses. NNC-part performed more realistic than the traditional methods for predicting additional patterns of gross CO 2 fluxes, such as: (a) the GPP response to VPD, (b) direct effects of air temperature on GPP dynamics, (c) hysteresis in the diel cycle of gross CO 2 fluxes, (d) the sensitivity of LUE to the diffuse to direct radiation ratio, and (e) the post rain respiration pulse after a long dry period. In conclusion, NN C-part is a valid data-driven approach to provide GPP and RECO estimates and complementary to the existing partitioning methods.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

The Case for Strong Scaling in Deep Learning: Training Large 3D CNNs with Hybrid Parallelism

Here, we present scalable hybrid-parallel algorithms for training large-scale 3D convolutional neural networks. Deep learning-based emerging scientific workflows often require model training with large, high-dimensional samples, which can make training much more costly and even infeasible due to excessive memory usage. We solve these challenges by extensively applying hybrid parallelism throughout the end-to-end training pipeline, including both computations and I/O. Our hybrid-parallel algorithm extends the standard data parallelism with spatial parallelism, which partitions a single sample in the spatial domain, realizing strong scaling beyond the mini-batch dimension with a larger aggregated memory capacity. We evaluate our proposed training algorithms with two challenging 3D CNNs, CosmoFlow and 3D U-Net. Our comprehensive performance studies show that good weak and strong scaling can be achieved for both networks using up to 2K GPUs. More importantly, we enable training of CosmoFlow with much larger samples than previously possible, realizing an order-of-magnitude improvement in prediction accuracy.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

JAX-CanVeg: A Differentiable Land Surface Model

Land surface models consider the exchange of water, energy, and carbon along the soil-canopy-atmosphere continuum, which is challenging to model due to their complex interdependency and associated challenges in representing and parameterizing them. Differentiable modeling provides a new opportunity to capture these complex interactions by seamlessly hybridizing process-based models with deep neural networks (DNNs), benefiting both worlds, that is, the physical interpretation of process-based models and the learning power of DNNs. Here, we developed a differentiable land model, JAX-CanVeg. The new model builds on the legacy CanVeg by incorporating advanced functionalities through JAX in the graphic processing unit support, automatic differentiation, and integration with DNNs. We demonstrated JAX-CanVeg's hybrid modeling capability by applying the model at four flux tower sites with varying aridity. To this end, we developed a hybrid version of the Ball-Berry equation that emulates the water stress impact on stomatal closure to explore the capability of the hybrid model in (a) improving the simulations of latent heat fluxes (LE) and net ecosystem exchange (NEE), (b) improving the optimization trade-off when learning observations of both LE and NEE, and (c) benefiting a multi-layer canopy model setup. Our results show that the proposed hybrid model improved the simulations of LE and NEE at all sites, with an improved optimization trade-off over the process-based model. Additionally, the multi-layer canopy set benefited hybrid modeling at some sites. Anchored in differentiable modeling, our study provides a new avenue for modeling land-atmosphere interactions by leveraging the benefits of both data-driven learning and process-based modeling.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

INTEGRATE – Inverse Network Transformations for Efficient Generation of Robust Airfoil and Turbine Enhancements

The INTEGRATE (Inverse Network Transformations for Efficient Generation of Robust Airfoil and Turbine Enhancements) project developed a new inverse-design capability for the aerodynamic design of wind turbine rotors using invertible neural networks. Training data was obtained from improved turbulence and transition models for RANS and hybrid RANS/LES solvers with machine-learned physics-based data-augmented corrections and then using the resulting neural-network(s) augmented RANS model to run thousands of 2-D and 3-D CFD simulations.

17 WIND ENERGY↗
DOE OSTI2021

Differentiable programming for online training of a neural artificial viscosity function within a staggered grid Lagrangian hydrodynamics scheme

Lagrangian methods to solve the inviscid Euler equations produce numerical oscillations near shock waves. A common approach to reducing these oscillations is to add artificial viscosity (AV) to the discrete equations. The AV term acts as a dissipative mechanism that attenuates oscillations by smearing the shock across a finite number of computational cells. However, AV introduces several control parameters that are not determined by the underlying physical model, and hence, in practice are tuned to the characteristics of a given problem. We seek to improve the standard quadratic-linear AV form by replacing it with a learned neural function that reduces oscillations relative to exact solutions of the Euler equations, resulting in a hybrid numerical-neural hydrodynamic solver. Because AV is an artificial construct that exists solely to improve the numerical properties of a hydrodynamic code, there is no offline ‘viscosity data’ against which a neural network can be trained before inserting into a numerical simulation, thus requiring online training. We achieve this via differentiable programming, i.e. end-to-end backpropagation or adjoint solution through both the neural and differential equation code, using automatic differentiation of the hybrid code in the Julia programming language to calculate the necessary loss function gradients. A novel offline pre-training step accelerates training by initializing the neural network to the default numerical AV scheme, which can be learned rapidly by space-filling sampling over the AV input space. We find that online training over early time steps of simulation is sufficient to learn a neural AV function that reduces numerical oscillations in long-term hydrodynamic shock simulations. These results offer an early proof-of-principle that online differentiable training of hybrid numerical schemes with novel neural network components can improve certain performance aspects existing in purely numerical schemes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Physics-Informed Neural Network Solution of Point Kinetics Equations for a Nuclear Reactor Digital Twin

A digital twin (DT) for nuclear reactor monitoring can be implemented using either a differential equations-based physics model or a data-driven machine learning model. The challenge of a physics-model-based DT consists of achieving sufficient model fidelity to represent a complex experimental system, whereas the challenge of a data-driven DT consists of extensive training requirements and a potential lack of predictive ability. We investigate the performance of a hybrid approach, which is based on physics-informed neural networks (PINNs) that encode fundamental physical laws into the loss function of the neural network. We develop a PINN model to solve the point kinetic equations (PKEs), which are time-dependent, stiff, nonlinear, ordinary differential equations that constitute a nuclear reactor reduced-order model under the approximation of ignoring spatial dependence of the neutron flux. The PINN model solution of PKEs is developed to monitor the start-up transient of Purdue University Reactor Number One (PUR-1) using experimental parameters for the reactivity feedback schedule and the neutron source. The results demonstrate strong agreement between the PINN solution and finite difference numerical solution of PKEs. We investigate PINNs performance in both data interpolation and extrapolation. For the test cases considered, the extrapolation errors are comparable to those of interpolation predictions. Extrapolation accuracy decreases with increasing time interval.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

NeRVI: Compressive neural representation of visualization images for communicating volume visualization results

We present NeRVI, a new deep-learning approach that compresses a large collection of visualization images generated from time-varying data for communicating volume visualization results. Based on an image-based implicit neural representation, our approach represents tens of thousands of high-resolution rendering images parametrized by different parameters via a hybrid model of multilayer perceptrons and convolutional neural networks. Here, our model predicts images and corresponding masks, and the masks are utilized for loss computation and network training to capture fine structural details and small components. In conjunction with model quantization and weight encoding, NeRVI yields highly compact compressive neural representations while preserving the image fidelity well. We demonstrate the effectiveness of NeRVI with isosurface rendering and direct volume rendering images generated from multiple data sets and compare NeRVI with other state-of-the-art deep learning-based (InSituNet, SIREN, NeRF, and NeRV) methods. Quantitative and qualitative results show that NeRVI provides an alternative solution that augments domain scientists' ability to manage, represent, and communicate scientific visualization output.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Graph-Based Prediction of Spatio-Temporal Vaccine Hesitancy From Insurance Claims Data

Growing vaccine hesitancy is contributing to the decline in immunization rates for highly contagious, vaccine-preventable childhood diseases. Therefore, there has been a significant interest in understanding how hesitancy is spreading at higher spatio-temporal resolutions, enabling more targeted interventions. Motivated by this, we study the problem of prediction of vaccine hesitancy at the ZIP Code level, referred to as the VaxHesitancy problem. A significant challenge for this problem is the lack of high-resolution data that indicates hesitancy. Here, we develop a hybrid VaxHesSTL framework that combines a Graph Neural Network (GNN) and a Recurrent Neural Network (RNN) to address the VaxHesitancy problem. The GNN uses a ZIP Code-level network to capture spatial signals from neighboring areas, while the RNN models the temporal dynamics present in the data. We train and evaluate VaxHesSTL using a large dataset, namely the All-Payer Claims Databases (APCD), for Virginia, consisting of insurance claims from over five million individuals for six years. We find that an aggregated contact network or graph, developed from a detailed activity-based population network, plays an important role in the performance of VaxHesSTL, compared to graph models based solely on spatial proximity. Experiments demonstrate that VaxHesSTL outperforms a range of state-of-the-art baselines, which rely solely on historical time series data without accounting for spatial relationships. Since hesitancy data at higher spatial resolution is often unavailable or hard to get, we incorporate an active learning approach with our VaxHesSTL framework to optimize the training set without compromising the prediction performance. We find that hesitancy data for only 18% of ZIP Codes selected by active learning allows us to forecast hesitancy for all the ZIP Codes in the Virginia.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Co-Optimization Scheme for Hybrid Electric Vehicles Powertrain and Exhaust Emission Control System Using Future Speed Prediction

Hybrid electric vehicles (HEVs) have been an effective solution for improved vehicle fuel efficiency and reduced emission pollution. In this paper, a co-optimization scheme is proposed to optimize fuel efficiency for HEVs. Here, the proposed optimization scheme uses obtainable future speed prediction as the basis to optimally tune control parameters for the existing powertrain control system. The ramp-up time of the catalyst temperature to reach its light-off level in the exhaust emission system is also considered as an additional optimization constraint to reduce emission. The Toyota Prius Hybrid Simulink model which is an integrated model for a powertrain and exhaust emission system is validated using real data from several real driving cycle scenarios. Then, to simplify the formulation of the proposed algorithm, the model for the optimization for powertrain and exhaust emission systems is represented by a set of equivalent neural network (NN) models learned using the data generated from the well-validated Toyota Prius Hybrid Simulink model. Using NN models, a co-optimization algorithm is established that provides an optimal tuning of some fuel-sensitive powertrain control parameters using future speed prediction, leading to a novel co-optimization algorithm, achieving on average a further 9.22% fuel savings for the Toyota Prius Hybrid Simulink model.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2026

Machine learning-enhanced hybrid modeling approach for better identification of a building thermal network model and improved prediction

The gray-box modeling approach, which uses a semi-physical thermal network model, has been widely used in building prediction applications, such as model predictive control (MPC). However, unmeasured disturbances, such as occupants, lighting, and in/exfiltration loads, make it challenging to apply this approach to practical buildings. In this word, we propose a hybrid modeling approach that integrates the gray-box model with a model for unmeasured disturbance. After reviewing several system identification approaches, we systematically designed the unmeasured disturbance model with a model selection process based on statistical tests to make it robust. We generated data based on the building model calibrated by real operational data and then trained the hybrid model for two different weather conditions. The hybrid model approach demonstrates an RMSE reduction of approximately 0.2–0.9 °C and 0.3–2 °C on 1-day ahead temperature prediction compared to the Conventional approach for mild (Berkeley, CA) and cold (Chicago, IL) climates, respectively. In addition, this approach was applied to experimental data obtained from the laboratory building to be used for the MPC application, showing superior prediction performances.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Hybrid interatomic potential for Sn

To design materials for extreme applications, it is important to understand and predict phase transitions and their influence on material properties under high pressures and temperatures. Atomistic modeling can be a useful tool to assess these behaviors. However, this can be difficult due to the lack of fidelity of the interatomic potentials in reproducing this high pressure and temperature extreme behavior. Here, in this work, a hybrid EAM-R—which is the combination of embedded atom method (EAM) and rapid artificial neural network potential—for Tin (Sn) is described which is capable of accurately modeling the complex sequence of phase transitions between different metallic polymorphs as a function of pressure. This hybrid approach ensures that a basic empirical potential like EAM is used as a lower energy bound. By using the final activation function, the neural network contribution to energy must be positive, assuring stability over the whole configuration space. This implementation has the capacity to reproduce density functional theory results at 6 orders of magnitude slower than a pair potential for molecular dynamics simulation, including elastic and plastic characteristics and relative energies of each phase. Using calculations of the Gibbs free energy, it is demonstrated that the potential precisely predicts the experimentally observed phase changes at temperatures and pressures across the whole phase diagram. At 10.2 GPa, the present potential predicts a first-order phase transition between body-centered tetragonal (BCT) β-Sn and another polymorph of BCT-Sn. This structure transforms into body-centered cubic near the experimentally reported value at 33 GPa. Thus, the Sn potential developed in this paper can be used to study complex deformation mechanisms under extreme conditions of high pressure and strain rates unlike existing potentials. Moreover, the framework developed in this paper can be extended for different material systems with complex phase diagrams.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Integrating very-high-resolution imagery, Sentinel-2 time-series data, and machine learning to map shrub fractional abundance across arid and semi-arid ecosystems in China

Shrub fractional abundance (SFA), the proportion of shrub cover per unit area, serves as a critical indicator of environmental aridity and ecosystem health in arid and semi-arid regions, particularly across the Mongolian steppe. However, large-scale SFA mapping in Mongolian steppe ecosystems remains challenging due to the small crown size of shrubs, their sparse distribution, and spectral overlap with coexisting low vegetation (e.g., grasses and herbs), which hinders accurate detection using coarser-resolution satellite data or traditional field surveys. To address these challenges, we developed a two-step approach that integrates very-high-resolution (VHR) imagery, time-series Sentinel-2 data, and deep learning techniques. First, we generated high-accuracy benchmark maps of individual shrub crowns from 0.5 m VHR imagery by combining manual segmentation with a hybrid deep learning framework (Dino V2 and convolutional neural networks). Second, we used these shrub crown maps as training data to build an XGBoost model for predicting SFA from 20 m Sentinel-2 time-series data, leveraging phenological information to improve estimation. We validated our approach across 70 sites (1km 2 each) in the Inner Mongolia Autonomous Region, which is representative of Mongolian steppe ecosystems. From VHR imagery, we mapped 1.31 million shrub crowns with an accuracy of R 2 = 0.92. Scaling up with Sentinel-2 data yielded regional SFA maps with an R 2 = 0.60. Further SHAP (SHapley Additive exPlanations) analysis on the developed XGBoost model revealed that phenological metrics (particularly observations in early-May, mid-July, and late-September), which distinguish shrub phenology from that of other land cover types (e.g., grasses and bare soil), were the most influential predictors of SFA. Finally, our regional SFA maps uncovered unimodal relationships between shrub distribution and climate variables, peaking at mean annual minimum temperatures near 0 °C and annual precipitation around 200 mm. Collectively, these findings demonstrate how the integration of multi-source remote sensing and machine learning can overcome historical limitations in SFA mapping, enabling accurate, spatially continuous assessments across vast Inner-Mongolian steppe ecosystems. Our framework has the potential to be applied to other steppe ecosystems and dryland ecosystems across the Mongolian steppe and beyond, offering a foundation for improved monitoring and ecological impact assessments in the face of global climate changes.

Arid and semi-arid landscapes↗
DOE OSTI2021

Cost function dependent barren plateaus in shallow parametrized quantum circuits

Variational quantum algorithms (VQAs) optimize the parameters θ of a parametrized quantum circuit V(θ) to minimize a cost function C. While VQAs may enable practical applications of noisy quantum computers, they are nevertheless heuristic methods with unproven scaling. Here, we rigorously prove two results, assuming V(θ) is an alternating layered ansatz composed of blocks forming local 2-designs. Our first result states that defining C in terms of global observables leads to exponentially vanishing gradients (i.e., barren plateaus) even when V(θ) is shallow. Hence, several VQAs in the literature must revise their proposed costs. On the other hand, our second result states that defining C with local observables leads to at worst a polynomially vanishing gradient, so long as the depth of V(θ) is Ο(logn). Our results establish a connection between locality and trainability. We illustrate these ideas with large-scale simulations, up to 100 qubits, of a quantum autoencoder implementation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Data Quality Monitoring for the Hadron Calorimeters Using Transfer Learning for Anomaly Detection

The proliferation of sensors brings an immense volume of spatio-temporal (ST) data in many domains, including monitoring, diagnostics, and prognostics applications. Data curation is a time-consuming process for a large volume of data, making it challenging and expensive to deploy data analytics platforms in new environments. Transfer learning (TL) mechanisms promise to mitigate data sparsity and model complexity by utilizing pre-trained models for a new task. Despite the triumph of TL in fields like computer vision and natural language processing, efforts on complex ST models for anomaly detection (AD) applications are limited. In this study, we present the potential of TL within the context of high-dimensional ST AD with a hybrid autoencoder architecture, incorporating convolutional, graph, and recurrent neural networks. Motivated by the need for improved model accuracy and robustness, particularly in scenarios with limited training data on systems with thousands of sensors, this research investigates the transferability of models trained on different sections of the Hadron Calorimeter of the Compact Muon Solenoid experiment at CERN. The key contributions of the study include exploring TL’s potential and limitations within the context of encoder and decoder networks, revealing insights into model initialization and training configurations that enhance performance while substantially reducing trainable parameters and mitigating data contamination effects.

47 OTHER INSTRUMENTATION↗