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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Deciphering the Scattering of Mechanically Driven Polymers Using Deep Learning

Here, we present a deep learning approach for analyzing two-dimensional scattering data of semiflexible polymers under external forces. In our framework, scattering functions are compressed into a three-dimensional latent space using a Variational Autoencoder (VAE), and two converter networks establish a bidirectional mapping between the polymer parameters (bending modulus, stretching force, and steady shear) and the scattering functions. The training data are generated using off-lattice Monte Carlo simulations to avoid the orientational bias inherent in lattice models, ensuring robust sampling of polymer conformations. The feasibility of this bidirectional mapping is demonstrated by the organized distribution of polymer parameters in the latent space. By integrating the converter networks with the VAE, we obtain a generator that produces scattering functions from given polymer parameters and an inferrer that directly extracts polymer parameters from scattering data. While the generator can be utilized in a traditional least-squares fitting procedure, the inferrer produces comparable results in a single pass and operates 3 orders of magnitude faster. This approach offers a scalable automated tool for polymer scattering analysis and provides a promising foundation for extending the method to other scattering models, experimental validation, and the study of time-dependent scattering data.

Ding, Lijie [Oak Ridge National Laboratory (ORNL),↗
DOE OSTI2024

Automated Approach to Accurate, Precise, and Fast Detector Simulation and Reconstruction

Detector simulation and reconstruction are a significant computational bottleneck in particle physics. Here, we develop particle-flow neural-assisted simulations (parnassus) to address this challenge. Our deep learning model takes as input a point cloud (particles impinging on a detector) and produces a point cloud (reconstructed particles). By combining detector simulations and reconstruction into one step, we aim to minimize resource utilization and enable fast surrogate models suitable for application both inside and outside large collaborations. We demonstrate this approach using a publicly available dataset of jets passed through the full simulation and reconstruction pipeline of the Compact Muon Solenoid (CMS) experiment. We show that parnassus accurately mimics the CMS particle flow algorithm on the (statistically) same events it was trained on and can generalize to jet momentum and type outside of the training distribution.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

LTAU-FF: Loss Trajectory Analysis for Uncertainty in atomistic Force Fields

Model ensembles are effective tools for estimating prediction uncertainty in deep learning atomistic force fields. However, their widespread adoption is hindered by high computational costs and overconfident error estimates. In this work, we address these challenges by leveraging distributions of per-sample errors obtained during training and employing a distance-based similarity search in the model latent space. Our method, which we call LTAU (Loss Trajectory Analysis for Uncertainty), efficiently estimates the full probability distribution function of errors for any test point using the logged training errors, achieving speeds that are 2–3 orders of magnitudes faster than typical ensemble methods and allowing it to be used for tasks where training or evaluating multiple models would be infeasible. We apply LTAU towards estimating parametric uncertainty in atomistic force fields (LTAU-FF), demonstrating that it produces well-calibrated confidence intervals and predicts errors that correlate strongly with the true errors for data near the training domain. Furthermore, we show that the errors predicted by LTAU-FF can be used in practical applications for detecting out-of-domain data, tuning model performance, and predicting failure during simulations. We believe that LTAU will be a valuable tool for uncertainty quantification in atomistic force fields and is a promising method that should be further explored in other domains of machine learning.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Maximizing efficiency of dataset compression for machine learning potentials with information theory

Machine learning interatomic potentials (MLIPs) balance high accuracy and lower costs compared to density functional theory calculations, but their performance often depends on the size and diversity of training datasets. Large datasets improve model accuracy and generalization but are computationally expensive to produce and train on, while smaller datasets risk discarding rare but important atomic environments and compromising MLIP accuracy/reliability. Here, we develop an information-theoretical framework to quantify the efficiency of dataset compression methods and propose an algorithm that maximizes this efficiency. By framing atomistic dataset compression as an instance of the minimum set cover (MSC) problem over atom-centered environments, our method identifies the smallest subset of structures that contains as much information as possible from the original dataset while pruning redundant information. The approach is extensively demonstrated on the GAP-20 and TM23 datasets and validated on 64 varied datasets from the ColabFit repository. Across all cases, MSC consistently retains outliers, preserves dataset diversity, and reproduces the long-tail distributions of forces even at high compression rates, outperforming other subsampling methods. Furthermore, MLIPs trained on MSC-compressed datasets exhibit reduced error for out-of-distribution data even in low-data regimes. We explain these results using an outlier analysis and show that such quantitative conclusions could not be achieved with conventional dimensionality reduction methods. The algorithm is implemented in the open-source QUESTS package and can be used for several tasks in atomistic modeling, from data subsampling, outlier detection, and training improved MLIPs at a lower cost.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Predicting non-linear stress–strain response of mesostructured cellular materials using supervised autoencoder

Recent breakthroughs in advanced manufacturing capabilities have made it possible to design and print sophisticated topologies of cellular structures using diverse engineering materials such as metals, polymers, and ceramics. In these architectured materials, it is often desirable to tailor the mechanical properties by altering the unit cell topology. This necessitates an in-depth understanding of how the topology of the unit cell structure affects the macroscopic behavior of the material in both the linear and the non-linear regimes encountered under large compression. Here, we have developed a machine learning (ML) approach capable of accelerating the prediction of the stress–strain response of a polymer-based cellular structure under uniaxial confined compression. As part of generating the training data for ML, 60,000 mesostructures were generated using a relatively novel approach based on cellular automata, and their corresponding stress–strain responses were obtained from the finite element simulations. Principal component analysis (PCA) was used to reduce the dimensionality of the stress–strain curves. With only 20 principal components, PCA captured 99.89% of the variance in the stress–strain curves while reducing the dimensionality by 5X. ML using supervised autoencoder was able to successfully speed up the prediction of the non-linear stress–strain response of a unit cell by up to 4600X. The proposed method can serve as an efficient data generation tool and a rapid means for predicting the structure–property relationship through accelerated forward modeling of cellular materials under compaction, in cases where the macroscopic stress–strain response is governed by the unit-cell topology.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Optimisation of the Kaplan hydropower system via PID 2 and digital twin

Here, this paper proposes a proportional–integral-double–derivative (PID 2 ) optimisation method for the Kaplan hydropower system by building a digital twin. The study first uses one multilayer perceptron (MLP) to model the hydroturbine dynamic and then adopts three connected MLPs to model the generator dynamic, both in an open-loop fashion. Inspired by stochastic distribution control (SDC) theory, we regard the training of the turbine's neural network model as a process control problem, and we propose minimising entropy loss to update the network parameters. The next step is to build the digital twin by connecting the neural network models with a PID 2 controller and a lead-lag exciter and run the whole model in a closed-loop fashion. After that, a binary search approach is applied to optimise the PID 2 parameters based on the obtained digital twin model. The simulation results show that the proposed method can reduce the mean square tracking error by more than 90%. Furthermore, the method is extended to jointly optimise the PID 2 controller and excitation system gains through multiobjective optimisation, leveraging Pareto frontier analysis to balance active power and voltage tracking performance. Simulation results confirm the effectiveness of the proposed method, achieving a 83.46% reduction in relative mean square error of active power, a 47.13% reduction in terminal voltage tracking error, and an 82.78% improvement in the overall scalarized objective.

Hydropower system↗
DOE OSTI2024

Scenario storyline discovery for complex multi-actor human-natural systems

This poster was presented at the AGU Fall Meeting 2024. Abstract:Scenario analysis is a useful tool for assessing the impacts of future conditions or alternative strategies. However, the common practice of focusing on a small number of predetermined scenarios can limit our understanding of key uncertainties, and fail to represent diverse stakeholder impacts. Exploratory modeling approaches have been developed to address these issues by simulating a wide range of possible futures and system perspectives. A challenge with these approaches is that they often involve large ensemble experiments which limit interpretability and usability. We recently introduced the FRamework for Narrative Storylines and Impact Classification (FRNSIC; pronounced ``forensic''), a scenario discovery framework that helps users identify scenario storylines that capture key system dynamics and as well as important outcomes. In this poster presentation, we present training materials to support the generalizable application of the framework to other multi-actor systems with complex dynamics. Specifically, we will present a step-by-step methodological typology of tools and methods that can be used to generate and classify plausible states of the world on key metrics and consequential dynamics. The typology will also discuss potential implications of these choices and their applicability to different systems.

Colorado River↗
DOE OSTI2026

Stochastic Thermo-Hydro Modeling and Neural Network Surrogate Development for Thermal Resource Assessment of the Galleries-to-Calories Geobattery

The Galleries-to-Calories Geobattery concept explores the use of abandoned coal mine workings for large-scale thermal energy transport and storage. The system involves injecting waste heat from a supercomputing facility into flooded mine galleries, where groundwater flow can store and transport thermal energy for potential recovery in downgradient district heating and cooling applications. To evaluate the feasibility and performance of the Geobattery under geological and operational uncertainty, we developed a suite of stochastic thermo-hydrological (TH) simulations using Monte Carlo sampling of key uncertain parameters (e.g., permeability, porosity, thermal conductivity, specific heat capacity) and operating conditions (e.g., injection rate, injection temperature). Results identified injection rate and temperature as the most influential parameters governing thermal front propagation, while the geometry of the room-and-pillar structure played a critical role in directing the extent and orientation of thermal advancement. Optimal combinations of material properties for maximizing heat recovery were also determined. To address the high computational cost of coupled-process stochastic modeling, we trained a neural network surrogate model on 24,000 physics-based realizations, achieving an R² > 0.99 and MAE < 0.1 for temperature predictions at monitoring locations. This surrogate enabled an additional 100,000 realizations for global sensitivity analysis and probabilistic thermal resource assessment. The integrated stochastic physics–surrogate modeling framework offers a computationally efficient tool for quantifying uncertainty, identifying key drivers, and informing early-stage design decisions for Geobattery systems.

15 - GEOTHERMAL ENERGY↗
DOE OSTI2024

SUNBIRD : a simulation-based model for full-shape density-split clustering

Combining galaxy clustering information from regions of different environmental densities can help break cosmological parameter degeneracies and access non-Gaussian information from the density field that is not readily captured by the standard two-point correlation function (2PCF) analyses. However, modelling these density-dependent statistics down to the non-linear regime has so far remained challenging. We present a simulation-based model that is able to capture the cosmological dependence of the full shape of the density-split clustering (DSC) statistics down to intra-halo scales. Our models are based on neural-network emulators that are trained on high-fidelity mock galaxy catalogues within an extended-ΛCDM framework, incorporating the effects of redshift-space, Alcock–Paczynski distortions, and models of the halo–galaxy connection. Our models reach sub-percent level accuracy down to $1 \, h^{-1}\text{Mpc}$ and are robust against different choices of galaxy–halo connection modelling. When combined with the galaxy 2PCF, DSC can tighten the constraints on ω cdm , σ 8 , and n s by factors of 2.9, 1.9, and 2.1, respectively, compared to a 2PCF-only analysis. DSC additionally puts strong constraints on environment-based assembly bias parameters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Measurement of the muon neutrino charged-current mesonless cross section in the NOvA near detector

NOvA is a long-baseline accelerator neutrino experiment at Fermilab. Its physics goals include precision neutrino oscillation measurements, neutrino interaction cross-section measurements and beyond Standard Model explorations. We present a measurement of muon neutrino charged-current cross section with zero mesons in the final state at the NOvA near detector. This measurement is performed as a function of the kinematics of the final state muon. Our chosen interaction channel is especially sensitive to quasielastic and meson exchange current interactions and it provides handles for constraining the cross section systematic uncertainties in oscillation analyses in present and future experiments. For particle identification, we use a convolutional neural network (CNN) trained on individual particles simulated in the NOvA Near detector. This allows us to select the desired signal while reducing the potential bias from neutrino interaction modeling. We study strategies for constraining the remaining charged-pion background via Michel electron information in a template fitting approach. The main experimental result is a two-dimensional differential cross section as a function of final-state muon kinetic energy and polar angle. The parameters of this measurement, including binning and unfolding, were optimized to reduce the expected systematic uncertainty in the total cross section. The final result shows good agreement with the main GENIE-based simulation framework that was independently fine-tuned in NOvA. We finally propose improvements and subsequent steps that build on this analysis and further dissect the final states of neutrino interactions. This work has been supported by US DOE grant DE-SC0015684.

Sánchez Falero, Sebastián Jesús [Iowa State U.]↗
DOE OSTI2026

Artificial Intelligence for Event Reconstruction and Higgs Physics at CMS and Future Colliders

This dissertation charts a trajectory in which advances in artificial intelligence (AI) play a central role in pushing the high-energy physics frontier, complementing progress driven by higher collision energies and larger colliders. The discovery potential of the LHC and future colliders relies on accurate reconstruction of increasingly complex particle collision events. In the CMS experiment, this task is performed by the particle-flow (PF) algorithm. This dissertation presents the first implementation of a machine-learning-based particle-flow (MLPF) reconstruction in the CMS detector based on transformer architectures. In simulated top quark--antiquark pair (ttbar) events under LHC Run~3 (2023--2024) conditions, MLPF improves jet energy resolution by 10--20\% compared to standard PF for jets with transverse momentum between 30--100\GeV. Runtime performance is evaluated using simulated multijet events, with a median inference time of 20\unit{ms} per event on an NVIDIA L4 GPU, compa red to approximately 110\unit{ms} for standard PF. The MLPF algorithm is also validated on Run~3 collision data, representing the first data-validated ML-based reconstruction pipeline at any LHC experiment. We then extend MLPF toward future electron--positron colliders and introduce the first full-simulation cross-detector transfer learning workflow for PF reconstruction. The model is pre-trained on simulated events from the Compact Linear Collider detector (CLICdet) and fine-tuned on the CLIC-like detector (CLD) proposed for the Future Circular Collider (FCC). This approach achieves up to a 40\% improvement in jet energy resolution over rule-based reconstruction while reducing the required training dataset size by an order of magnitude, demonstrating the potential of AI to accelerate detector development and optimization. This dissertation also demonstrates how modern AI techniques enhance the sensitivity of LHC physics analyses. A CMS search for highly Lorentz-boosted Higgs bosons decaying to \textrm{W} boson pairs is presented, focusing on the single-lepton final state. A dedicated fine-tuning strategy for \ParT yields an approximately 70\% increase in expected sensitivity relative to the baseline model. The analysis uses proton--proton collision data at a center-of-mass energy of \ensuremath{\sqrt{s}=13\TeV} collected by CMS between 2016 and 2018, corresponding to an integrated luminosity of 138\ensuremath{\ \mathrm{fb}^{-1}}. The expected significance of the search is $1.86\sigma$, with an observed signal strength of $-0.19^{+0.48}_{-0.46}$. Finally, explainable AI techniques are applied to the MLPF and \ParticleNet algorithms using layerwise relevance propagation, showing that both models base their predictions on physically meaningful features consistent with our physics intuition. Together, these results demonstrate how advanced AI methods can enhance reconstruction, analysis sensitivity, and interpretability, shaping the next era of experimental parti cle physics.

Mokhtar, Farouk [UC, San Diego]↗
DOE OSTI2025

Risk assessment of wellbore leakage during underground hydrogen storage

The expansion of renewable energy sources would require large-scale energy storage options to overcome the intermittent nature of these sources. Underground hydrogen storage (UHS) in depleted hydrocarbon reservoirs offers a scalable and practical energy storage solution. These reservoirs are chosen for their availability and large capacity, but the unique properties of hydrogen raise concerns about potential leakage pathways, particularly through wellbores. In this study, we develop and apply, for the first time, reduced-order models (ROMs) specifically designed for efficient leakage risk prediction in UHS systems operating in depleted hydrocarbon reservoirs. Using 3,000 high-fidelity simulation scenarios, we examine the influence of 11 key parameters, including reservoir and aquifer depths, wellbore permeability and porosity, initial saturations of water, oil and gas fractions (hydrogen, light, intermediate, and heavy hydrocarbons), reservoir pressure multiplier, and the aquifer-to-reservoir volume ratio, to simulate leakage behavior over a 1,000-year timescale. We train ROMs using a two-step classification-regression approach, achieving R 2 values exceeding 99 % across all targets. These ROMs effectively capture the leakage evolution and identify critical controls of leakage, guiding the design of mitigation strategies. Results indicate that gas leakage occurs in about 27 % of scenarios as early as five years post-operation, reaching volumes of up to 106 ft3. Oil leakage is less frequent (~17 %) and typically begins decades later. Our findings also show that hydrogen often migrates first, owing to its smaller molecular size and higher buoyancy, followed by heavier hydrocarbons. Over time, these heavier components contribute significantly to the total leaked volume, reinforcing the need for targeted monitoring and remediation strategies. Our analysis highlights that deeper storage reservoirs, shallower aquifers, and low-permeability wellbores significantly reduce leakage risks. In conclusion, this work offers a robust framework for risk-informed UHS deployment, supporting energy security through reliable large-scale hydrogen storage while safeguarding environmental integrity.

08 HYDROGEN↗
DOE OSTI2025

Deep Learning for Subsurface Flow: A Comparative Study of U‐Net, Fourier Neural Operators, and Transformers in Underground Hydrogen Storage

Subsurface flow research is essential for the sustainable management of natural resources and the environment. Deep learning (DL) has significantly advanced this field by developing efficient and accurate surrogate models to replace computationally expensive physics‐based simulations. These surrogate models are commonly used to predict the spatiotemporal evolution of state variables, such as gas saturation and reservoir pressure, in heterogeneous geological formations. Despite the various DL models applied to this task, there is a lack of studies systematically comparing their performance. This absence of comparative analysis leads to somewhat arbitrary DL model selection in subsurface flow research, resulting in suboptimal performance and potentially inaccurate predictions. To bridge this gap, we conduct a systematic comparison study of three popular DL architectures—U‐Net, Fourier Neural Operators (FNO), and Segmentation Transformer (SETR)—in surrogate modeling of underground hydrogen storage (UHS). We focus on UHS due to its promise of enhancing clean energy resilience and its cyclic operational conditions that represent common scenarios in various subsurface applications. We evaluate the models based on accuracy, training cost, and inference speed. The comparison shows that U‐Net achieves the highest accuracy, followed by SETR and FNO. Despite its lower accuracy, FNO has the highest inference speed. SETR offers competitive accuracy with the least training memory usage, demonstrating the potential of transformers in learning subsurface flow. Our results provide guidance for selecting DL models for surrogate modeling in a wide range of subsurface flow problems.

42 ENGINEERING↗
DOE OSTI2025

A Gigaparsec-scale Hydrodynamic Volume Reconstructed with Deep Learning

The next generation of spectroscopic surveys will map the large-scale structure of the Universe at high redshifts (2 ≤ z ≤ 5) using millions of quasar spectra, enabling major advances in constraining both the standard cosmological model and its extensions. Robust cosmological analyses of these data sets require numerical simulations that both cover gigaparsec volumes and resolve features on ∼10 kpc scales and smaller. However, running such large-volume, high-resolution hydrodynamic simulations is computationally prohibitive. We present a generative deep learning model that enhances a low-resolution, gigaparsec-scale (960 h −1 Mpc) hydrodynamic simulation using a smaller (80 h −1 Mpc) high-resolution input hydrodynamic simulation as training data. The resulting enhanced simulation reproduces the line-of-sight power spectrum to within ∼10% and the three-dimensional power spectrum at the ∼20% level at intermediate to small scales (k ≲ 2 h Mpc −1 ). Our method shows strong promise for producing realistic simulations for cosmological analyses with current surveys such as the Dark Energy Spectroscopic Instrument and upcoming next-generation experiments, but further improvements are needed to accurately recover the large-scale modes. We publicly release the enhanced hydrodynamic simulation, along with a halo catalog from a companion N-body dark matter simulation to support the calibration of data analysis pipelines for these large-scale surveys.

Convolutional neural networks↗
DOE OSTI2024

Using Machine Learning to Predict Cloud Turbulent Entrainment–Mixing Processes

Different turbulent entrainment–mixing mechanisms between clouds and environment are essential to cloud–related processes; however, accurate representation of entrainment–mixing in weather/climate models still poses a challenge. This study exploits the use of machine learning (ML) to address this challenge. Four ML (Light Gradient Boosting Machine [LGB], eXtreme Gradient Boosting, Random Forest, and Support Vector Regression) are examined and compared. It is found that LGB performs best, and thus is selected to understand the impact of entrainment–mixing on microphysics using simulation data from Explicit Mixing Parcel Model. Compared with traditional parameterizations, the trained LGB provides more accurate microphysical properties (number concentration and cloud droplet spectral dispersion). The partial dependences of predicted microphysics on features exhibit a strong alignment with physical mechanisms and expectations, as determined by the interpreting method, thus overcoming the limitations of the “black box” scheme. The underlying mechanisms are that the smaller number concentration and larger spectral dispersion correspond to more inhomogeneous entrainment–mixing. Specifically, number concentration after entrainment–mixing is positively correlated with adiabatic number concentration and liquid water content affected by entrainment–mixing, and inversely correlated with adiabatic volume mean radius. Spectral dispersion after entrainment–mixing is negatively correlated with liquid water content affected by entrainment–mixing, turbulent dissipation rate and relative humidity of entrained air. Sensitivity analysis further suggests that number concentration is mainly determined by cloud microphysical properties whereas spectral dispersion is influenced by both cloud microphysical properties and environmental variables. The results indicate that the LGB scheme has the potential to enhance the representation of entrainment–mixing in weather/climate models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

A Bayesian Multi-fidelity Neural Network to Predict Nonlinear Frequency Backbone Curves

The use of structural mechanics models during the design process often leads to the development of models of varying fidelity. Often low-fidelity models are efficient to simulate but lack accuracy, while the high-fidelity counterparts are accurate with less efficiency. Here, this paper presents a multi-fidelity surrogate modeling approach that combines the accuracy of a high-fidelity finite element model with the efficiency of a low-fidelity model to train an even faster surrogate model that parameterizes the design space of interest. The objective of these models is to predict the nonlinear frequency backbone curves of the Tribomechadynamics Research Challenge benchmark structure which exhibits simultaneous nonlinearities from frictional contact and geometric nonlinearity. The surrogate model consists of an ensemble of neural networks that learn the mapping between low and high-fidelity data through nonlinear transformations. Bayesian neural networks are used to assess the surrogate model's uncertainty. Once trained, the multi-fidelity neural network is used to perform sensitivity analysis to assess the influence of the design parameters on the predicted backbone curves. Additionally, Bayesian calibration is performed to update the input parameter distributions to correlate the model parameters to the collection of experimentally measured backbone curves.

42 ENGINEERING↗
DOE OSTI2024

A Pseudoreversible Normalizing Flow for Stochastic Dynamical Systems with Various Initial Distributions

Here, we present a pseudoreversible normalizing flow method for efficiently generating samples of the state of a stochastic differential equation (SDE) with various initial distributions. The primary objective is to construct an accurate and efficient sampler that can be used as a surrogate model for computationally expensive numerical integration of SDEs, such as those employed in particle simulation. After training, the normalizing flow model can directly generate samples of the SDE’s final state without simulating trajectories. The existing normalizing flow model for SDEs depends on the initial distribution, meaning the model needs to be retrained when the initial distribution changes. The main novelty of our normalizing flow model is that it can learn the conditional distribution of the state, i.e., the distribution of the final state conditional on any initial state, such that the model only needs to be trained once and the trained model can be used to handle various initial distributions. This feature can provide a significant computational saving in studies of how the final state varies with the initial distribution. Additionally, we propose to use a pseudoreversible network architecture to define the normalizing flow model, which has sufficient expressive power and training efficiency for a variety of SDEs in science and engineering, e.g., in particle physics. We provide a rigorous convergence analysis of the pseudoreversible normalizing flow model to the target probability density function in the Kullback–Leibler divergence metric. Numerical experiments are provided to demonstrate the effectiveness of the proposed normalizing flow model.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

The Role of Nuclear Data Sensitivities in Prompt α-Eigenvalue Predictions of Delayed Critical Benchmarks

Alpha (α) eigenvalues, which describe the logarithmic time derivative of the neutron population in a multiplying system, are integral to time-dependent behavior and diagnostic applications. However, uncertainties in the evaluated nuclear data can significantly impact the accuracy of transport simulations for such quantities. This work explores the use of machine learning models to predict two key outputs, α-eigenvalues and keff bias, using input features derived from α-eigenvalue sensitivities to nuclear data. The criticality safety benchmark models used in this study come from the International Handbook of Evaluated Criticality Safety Benchmark Experiments. Three models, random forest, XGBoost, and NGBoost, are trained on both energy-resolved and energy-summed α sensitivities. For the α-eigenvalue bias prediction, NGBoost achieved the highest R 2 (0.9476) using energy-resolved features, while XGBoost performed best using summed sensitivities. In contrast, when predicting the keff bias, all the models showed moderate predictive capability (best R 2 ≈ 0.72), as the mapping from the static α-sensitivities to the static keff bias was less direct. SHAP (SHapley Additive exPlanations) analysis was used to interpret the model predictions. Across both prediction tasks, the features associated with neutron capture [H-1 (n, γ)], uranium scattering reactions (such as 235 U elastic/inelastic), and actinide capture/fission reactions (such as 239 Pu and 234 U) were consistently identified as the most impactful. This highlights the key role of specific nuclear reactions and energy ranges in shaping both time-dependent and steady-state criticality behavior. These results demonstrated that α-sensitivities, despite being computed for time-dependent metrics, can provide valuable insights for predicting both α-eigenvalues and the keff bias. Moreover, machine learning models offer a promising pathway for uncovering important nuclear data dependencies and guiding future data evaluation efforts.

Nuclear data↗