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Results for “Interpretable machine learning”

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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Diagnostic-free onboard battery health assessment

Diverse usage patterns induce complex and variable aging behaviors in lithiumion batteries, complicating accurate health diagnosis and prognosis. Separate diagnostic cycles are often used to untangle the battery’s current state of health from prior complex aging patterns. However, these same diagnostic cycles alter the battery’s degradation trajectory, are time-intensive, and cannot be practically performed in onboard applications. Here, in this work, we leverage portions of operational measurements in combination with an interpretable machine learning model to enable rapid, onboard battery health diagnostics and prognostics without offline diagnostic testing and the requirement of historical data. We integrate mechanistic constraints within an encoder-decoder architecture to extract electrode states in a physically interpretable latent space and enable improved reconstruction of the degradation path. The health diagnosis model framework can be flexibly applied across diverse application interests with slight fine-tuning.

battery aging reconstruction↗
DOE OSTI2024

Stress intensity factor models using mechanics-guided decomposition and symbolic regression

The finite element method can be used to compute accurate stress intensity factors (SIFs) for cracks with complex geometries and boundary conditions. In contrast, handbook solutions act as surrogate SIF models that provide significantly faster evaluation times. However, the development of conventional surrogate SIF models relies on manual development based on low-order parameterizations. This limits surrogate model accuracy and generalizability. Here, in this paper, we develop a framework for the automated development of mechanics-guided handbook SIF solutions by using interpretable machine learning via genetic programming for symbolic regression (GPSR). Formalizing the mechanics-based approach of Raju and Newman, SIF training data is decomposed into multiple subsets. This decomposition enables parallel GPSR model development of subfunctions, each of which accounts for specific geometrical corrections with respect to a known analytical model. Using this mechanics-based approach with GPSR allows for equations to be learned with improved accuracy and reduced complexity relative to the Raju Newman equations while maintaining the inherent interpretability of mathematical expressions. In this paper, we present equations that match the complexity of the Raju Newman equations while having reduced error, as well as equations with similar errors and reduced complexity.

42 ENGINEERING↗
DOE OSTI2026

Learning interpretable surface elasticity properties from bulk properties via neural network equation learners

Surface elasticity is central to understanding the mechanics and stability of surfaces and interfaces. It is characterized by quantities such as surface tension, residual surface stress, and surface stiffness. However their analytical expressions are typically difficult to derive from atomistic data, and depend strongly on modeling choices. This work presents a neural network-based equation learner which combines customized activation functions and connection-based pruning to discover parsimonious, closed-form equations for surface elasticity from atomistic simulations. Applying the method to seven face-centered cubic (FCC) metals, our equation learner uncovers interpretable equations that describe both low-Miller index and high-Miller index surface properties, capturing long-tail property distributions accurately. The discovered expressions are decoupled into two components: a universal, geometry-driven orientation function, and material-specific baseline coefficients. We find that lower-order properties such as surface tension are fundamentally geometry dependent, while higher-order properties such as surface stress and elasticity show more complex geometry and material dependence. We also relate material dependent coefficients to bulk properties, forming a clear map from bulk material properties to surface elasticity. Overall, this approach demonstrates that interpretable neurosymbolic machine learning can bridge the gap between atomistic simulations and physical laws, enabling the discovery of generalizable structure–property relationships for materials science phenomena such as surface elasticity.

Equation learning↗
DOE OSTI2025

Machine Learning in the Context of Laser-Induced Breakdown Spectroscopy

The integration of machine learning (ML) with Laser-Induced Breakdown Spectroscopy (LIBS) has revolutionized the analytical capabilities of LIBS. The combi-nation of both methods enables more accurate and efficient data analysis. While LIBS itself is a powerful technique for elemental analysis, the vast amount of spectral data it generates can be hard to interpret. Machine learning addresses these challenges by leveraging algorithms that can learn from data, identify patterns, and make predictions without explicit programming for the interpretation of each specific task. In LIBS application, ML techniques are used to enhance various analytical processes. For example, ML algorithms can classify materials based on their spectral fingerprints, predict the concentration of elements in a sample, and identify underlying patterns within complex datasets. Here, this application improves the precision of LIBS analyses while significantly reducing the time required for data processing and interpretation. In this chapter, the fundamental concepts of ML will be discussed first. Following this, the process of data splitting and the importance of feature selection will be examined. Several machine learning methods will then be closely examined, exploring how each can benefit LIBS analysis and highlighting their respective advantages and shortcomings. This structured approach will provide a comprehensive understanding of the integration of ML in the context of LIBS analysis.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

FAIR Data and Interpretable AI Framework for Architectured Metamaterials

Our interdisciplinary effort successfully generated FAIR (Findable, Accessible, Interoperable, and Reusable) benchmark datasets for mechanical metamaterials while introducing a novel Artificial Intelligence (AI) framework known as Learning Refined Compositional Rules (LRCR). This framework was specifically designed to bridge the gap across varying computational length scales and extract the underlying physical mechanisms that connect a material's structural geometry to its bulk acoustic properties. Historically, the discovery of such structured materials relied heavily on human intuition or opaque, black-box optimization algorithms that were difficult to generalize. By combining interpretable machine learning techniques with rigorous experimental validation, this project established clear, generalizable design guidelines for tuning wave dispersion and controlling vibrations. Ultimately, the public availability of these structured datasets and algorithms will significantly reduce computational costs and accelerate the design of advanced multi-functional acoustic devices, offering broad societal impacts across fields like aerospace engineering, telecommunications, and biomedical implant design.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Investigating the effects of precise mass measurements of Ru and Pd isotopes on machine learning mass modeling

Atomic masses are a foundational quantity in our understanding of nuclear structure, astrophysics, and fundamental symmetries. The longstanding goal of creating a predictive global model for the binding energy of a nucleus remains a significant challenge, however, and prompts the need for precise measurements of atomic masses to serve as anchor points for model developments. We present precise mass measurements of neutron-rich Ru and Pd isotopes performed at the Californium Rare Isotope Breeder Upgrade facility at Argonne National Laboratory using the Canadian Penning Trap mass spectrometer. The masses of 108 Ru, 110 Ru, and 116 Pd were measured to a relative mass precision $\delta$⁢$m/m$ ≈ 10 -8 via the phase-imaging ion-cyclotron-resonance technique, and represent an improvement of approximately an order of magnitude over previous measurements. Further, these mass data were used in conjunction with the physically interpretable machine learning (PIML) model, which uses a mixture density neural network to model mass excesses via a mixture of Gaussian distributions. The effects of our new mass data on a Bayesian-updating of a PIML model are presented.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Multivariate environmental and trait-based controls of transpiration in the Central Amazon Rainforest

Tropical forest tree mortality is increasing due to more severe droughts, yet our understanding of how tree traits and life strategies are linked to drought stress has been limited by measurement scarcity. The BIONTE (BIOmass and NuTrient Experiment) near Manaus, Brazil hosts one of the world’s largest sap flow installations, with sensors in 90 canopy trees across a wood density gradient monitored since June 2022. The 2023 El Niño drought provided a unique opportunity to evaluate how water availability impacts tree transpiration. An interpretable machine learning framework was used to study the complex interactions between transpiration and multiple environmental variables such as soil water availability and vapor pressure deficit (VPD), and how these interactions vary with wood density and individual trees. We found varying responses of transpiration from different trees during the El Niño drought. Transpiration generally increased with temperature, with stronger effects in wetter areas and in trees with low to medium wood density. However, this response was modulated by stomatal sensitivity to VPD, which constrained transpiration under high atmospheric demand, particularly in intermediate-moisture area. The inflection in transpiration rate at high temperatures (>32°C) underscores the role of stomatal and hydraulic regulation in limiting water loss and protecting trees from excessive evaporative demand. Analysis of soil water contribution to transpiration revealed unimodal patterns in wetter area, with peak contributions near 0.45 cm 3 cm -3 of surface soil water and declining or flat responses beyond that threshold, suggesting a shift from water- to energy-limited transpiration. In contrast, drier areas exhibited limited transpiration sensitivity to soil water conditions and minimal trait-based variation in VPD responses, indicating supply-limited conditions. Despite higher wood density trees being generally more resilient, this study shows diverse tree drought resilience, prompting further investigation into the specific traits and dynamics between environmental variables in regulating transpiration and other physiological processes in trees.

Drought↗
DOE OSTI2026

Unraveling Fundamental Activity–Stability Relationships in Rutile Oxides

The oxygen evolution reaction (OER) is a key anodic half-cell reaction that accompanies several critical electrochemical reduction reactions of interest to a variety of applications. Despite steady advances in understanding and qualitatively predicting OER activity and selectivity trends, a comprehensive description or prediction of material aqueous (in)stability and degradation mechanisms remains elusive, even though these processes critically influence device lifetime and economic feasibility. In this work, we investigate the interplay, or lack thereof, between OER activity and material aqueous stability across rutile oxides, with a particular focus on iridium oxide (IrO 2 ). By applying a Born–Haber cycle, we calculate the thermodynamic driving force for metal dissolution as a function of the applied bias and electrolyte conditions. We apply interpretable machine learning techniques, including principal component analysis and symbolic regression, to analyze trends across rutile oxides and find that key thermodynamic descriptors for OER activity and surface stability are only very weakly correlated. Instead, the local atomic environment─especially electronic structure signatures for interactions between the active site and its neighbors─plays a more important role in predicting material stability. Leveraging these insights, we investigate the impact of doping IrO 2 with a range of transition metals and show that the stability of Ir active sites can be tuned largely independently of its predicted OER activity. These insights lay the foundation for material design to improve stability with respect to corrosion, with the ultimate aim to enhance long-term stability without sacrificing catalytic performance in the OER.

evolution reactions↗
DOE OSTI2025

Aging matrix visualizes complexity of battery aging across hundreds of cycling protocols

To reliably deploy lithium-ion batteries, a fundamental understanding of cycling aging behavior is critical. Battery aging consists of complex and highly coupled phenomena, making it challenging to develop a holistic interpretation. In this work, we generate a diverse battery cycling dataset with a broad range of degradation trajectories, consisting of 359 high energy density commercial Li(Ni,Co,Al)O 2 /graphite + SiO x cylindrical 21 700 cells cycled across 207 unique cycling protocols. We consolidate aging via 16 mechanistic state-of-health (SOH) metrics, including cell-level performance metrics, electrode-specific capacities/state-of-charges (SOCs), and aging trajectory metrics. We develop a framework using interpretable machine learning and explainable features to generate an aging matrix that visually deconvolutes the complex battery degradation behavior. This generalizable data-driven mechanistic framework simplifies the complex interplay between cycling conditions, degradation modes, and SOH, acting as a hypothesis-generation tool to aid battery users in identifying key degradation regimes for further study and experimentation.

25 ENERGY STORAGE↗
DOE OSTI2026

Macroscopic trends of neoclassical tearing stability in high-field H-mode tokamak pilot plants

The neoclassical tearing mode (NTM) stability metric—minimum marginally stable island width $w$$^{*}_{m}$—was compared across 14651 inductive high-field tokamak pilot plant equilibria. Larger devices with reduced elongation and/or increased minor radius demonstrated an order-of-magnitude increase in $w$$^{*}_{m}$, primarily due to a reduction in bootstrap drive. This work is part of an ongoing effort to ensure passive NTM-stability in the ARC tokamak, in which the technology to achieve active tearing-suppression with localised electron cyclotron current drive does not yet exist. The equilibrium scenarios in the database were Monte Carlo generated and normalised to the same >400MW fusion power, minimum pressure scenario at a range of plasma currents, before tearing analysis using the modified Rutherford equation was applied for all resonant poloidal and toroidal m, n modes up to n = 4. Single-helicity toroidal Δ' calculations in resistive DCON set the minimum marginally stable island width, and a simple modal scaling proportional to –m 2 n –1 was identified for high-m Δ' values. The dominant correlates of $w$$^{*}_{m}$ and Δ' across the database were analysed using interpretable machine learning techniques.

NTM seeding↗
DOE OSTI2024

On the Physical Nature of Lyα Transmission Spikes in High-redshift Quasar Spectra

We investigate Lyman-alpha (Lyα) transmission spikes at 5.2 < z < 6.8 using synthetic quasar spectra from the “Cosmic Reionization on Computers” simulations. We focus on understanding the relationship between these spikes and the properties of the intergalactic medium (IGM). Disentangling the complex interplay between IGM physics and the influence of galaxies on the generation of these spikes presents a significant challenge. To address this, we employ Explainable Boosting machines, an interpretable machine learning algorithm, to quantify the relative impact of various IGM properties on the Lyα flux. Our findings reveal that gas density is the primary factor influencing absorption strength, followed by the intensity of background radiation and the temperature of the IGM. Ionizing radiation from local sources (i.e., galaxies) appears to have a minimal effect on Lyα flux. The simulations show that transmission spikes predominantly occur in regions of low gas density. Our results challenge recent observational studies suggesting the origin of these spikes in regions with enhanced radiation. We demonstrate that Lyα transmission spikes are largely a product of the large-scale structure, of which galaxies are biased tracers.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Machine Learning a Simple Interpretable Short-Range Potential for Silica

A wide array of models, spanning from computationally expensive ab initio methods to a spectrum of force-field approaches, have been developed and employed to probe silica polymorphs and understand growth processes and atomic-level dynamical transitions in silica. However, the quest for a model capable of making accurate predictions with high computational efficiency for various silica polymorphs is still ongoing. Recent developments in short-range machine-learned models, such as GAP and NNPScan, have shown promise in providing reasonable descriptions of silica, but their computational cost remains high compared to force fields such as BKS which are based on simple interpretable functional forms. Here, in this study, we build on the recent success of our reinforcement learning (RL) workflow to derive a new set of optimal parameters for a promising short-range BKS-based model proposed by Soules. We use RL to navigate the eight-dimensional parameter space of the Soules potential using an experimental training data set that includes both local and global structural features from approximately 21 experimentally realized silica polymorphs, including high density phases and porous zeolites. We compare the performance of our machine-learned ML-Soules model with other high quality models including our recent machine-learned parametrization of BKS (ML-BKS), a machine-learned potential (GAP), as well as predictions of ab initio calculations with the highly fidelity SCAN functional. The ML-Soules accurately captures the relative energetic ordering of various polymorphs as well as their structural features at a significantly reduced computational expense. The ML-Soules model also reasonably captures the structure, density, and elastic constants of quartz, as well as metastable silica polymorphs. We further discuss the limitations of the Soules functional form and propose potential enhancements, including the incorporation of additional three-body terms and/or the utilization of different short-ranged functional forms to achieve greater accuracy for both global and local features in the modeling of silica while retaining low computational cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Toward a Machine Learning Approach to Interpreting X-ray Spectra of Trace Impurities by Converting XANES to EXAFS

The fact that the photoabsorption spectrum of a material contains information about the atomic structure, commonly understood in terms of multiple scattering theory, is the basis of the popular extended X-ray absorption spectroscopy (EXAFS) technique. How much of the same structural information is present in other complementary spectroscopic signals is not obvious. Here we use a machine learning approach to demonstrate that within theoretical models that accurately predict the EXAFS signal, the extended near-edge region does indeed contain the EXAFS-accessible structural information. We do this by exhibiting deep operator neural networks (DeepONets) that have learned the relationship between the extended and near edge portions of the X-ray absorption spectrum to predict the former from the latter. We find that we can accurately predict the EXAFS spectrum between 6 and 14 Å –1 from the first 6 Å –1 (≈100 eV) of the absorption spectrum of Cu 2 + substitutional defects in the Fe 3+ mineral hematite (α-Fe 2 O 3 ). This surprising finding implies that theoretical analyses of X-ray absorption spectra could be implemented that extract the same conclusions as high-quality EXAFS studies from spectra collected over a much smaller range of photon energies. This relaxes a host of experimental limitations related to the X-ray source and measurement sample, including collection time, minimum dopant concentration, source brilliance, and energy range. We describe the theoretical data sets and DeepONet construction and show that the resulting DeepONets produce EXAFS that recovers linear combination fits to experimental data with accuracy approaching the original ab initio calculations. We discuss the implications of our findings for minor constituent characterization and for understanding the information content of spectroscopic data more broadly, including how this approach might be applied to measured experimental spectra. In conclusion, to encourage similar efforts, the simulated X-ray spectra, machine learning, and fitting code are publicly available.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Full event interpretation with machine-learning-based particle-flow reconstruction in the CMS detector

The particle-flow (PF) algorithm constructs a global description of each particle collision by producing a comprehensive list of final-state particles, and is central to event reconstruction in the CMS experiment at the CERN LHC. The existing PF implementation relies on physics-motivated heuristics and assumptions that can be replaced by machine-learning (ML) models trained directly on simulated data and naturally suited to modern graphics processing units (GPUs). A state-of-the-art ML-based PF (MLPF) reconstruction algorithm, implemented within the CMS software framework, is presented. The MLPF algorithm performs a learnable full-event reconstruction on GPUs, generalizes across detector conditions and collision energies, and replaces multiple modular reconstruction steps with a single unified model. Physics performance comparable to standard PF reconstruction is achieved in both simulation and data, with improved jet energy resolution and inference time. In simulated top quark-antiquark events under LHC Run-3 (2023-2024) conditions, the jet energy resolution improves by 10-20% for jets with transverse momentum between 30-100 GeV. Inference time is evaluated using simulated multijet events, with a median of $20\,\hbox {ms}$ per event on an Nvidia L4 GPU, compared to approximately $110\,\hbox {ms}$ for the standard CMS PF reconstruction.

Hayrapetyan, Aram [Yerevan Phys. Inst.]↗
DOE OSTI2024

Projecting Large Fires in the Western US With an Interpretable and Accurate Hybrid Machine Learning Method

More frequent and widespread large fires are occurring in the western United States (US), yet reliable methods for predicting these fires, particularly with extended lead times and a high spatial resolution, remain challenging. In this study, we proposed an interpretable and accurate hybrid machine learning (ML) model, that explicitly represented the controls of fuel flammability, fuel availability, and human suppression effects on fires. The model demonstrated notable accuracy with a F 1 -score of 0.846 ± 0.012, surpassing process-driven fire danger indices and four commonly used ML models by up to 40% and 9%, respectively. More importantly, the ML model showed remarkably higher interpretability relative to other ML models. Specifically, by demystifying the “black box” of each ML model using the explainable AI techniques, we identified substantial structural differences across ML fire models, even among those with similar accuracy. The relationships between fires and their drivers, identified by our model, were aligned closer with established fire physical principles. The ML structural discrepancy led to diverse fire predictions and our model predictions exhibited greater consistency with actual fire occurrence. With the highly interpretable and accurate model, we revealed the strong compound effects from multiple climate variables related to evaporative demand, energy release component, temperature, and wind speed, on the dynamics of large fires and megafires in the western US. Our findings highlight the importance of assessing the structural integrity of models in addition to their accuracy. They also underscore the critical need to address the rise in compound climate extremes linked to large wildfires.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Applications of explainable artificial intelligence in renewable energy research

Researchers in renewable energy are applying deep learning (DL) to a variety of problems from diverse renewable energy domains, such as biofuels, wind, solar, power systems, buildings, vehicles, and transportation systems. Improvements in accuracy may be demonstrated using DL in laboratory settings. However, the lack of interpretability of DL models poses a practical limitation to their utility in advancing scientific knowledge and in the deployment of DL models in safety-critical energy systems. In this article, we discuss explainable artificial intelligence (XAI) as one pathway toward more interpretable DL models. We explore a brief timeline of U.S. national laboratory interest in XAI, an overview and taxonomy of methods in the field of XAI, and a selection of applications across renewable energy research domains. We conclude by highlighting pivotal areas where XAI can accelerate innovation in artificial intelligence for renewable energy research and other essential future directions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Diffusion model approach to simulating electron-proton scattering events

Generative artificial intelligence is a fast-growing area of research offering various avenues for exploration in high-energy nuclear physics. In this work, we explore the use of generative models for simulating electron-proton collisions relevant to experiments like the Continuous Electron Beam Accelerator Facility and the future Electron-Ion Collider (EIC). These experiments play a critical role in advancing our understanding of nucleons and nuclei in terms of quark and gluon degrees of freedom. The use of generative models for simulating collider events faces several challenges such as the sparsity of the data, the presence of global or eventwide constraints, and steeply falling particle distributions. In this work, we focus on the implementation of diffusion models for the simulation of electron-proton scattering events at EIC energies. Our results demonstrate that diffusion models can reproduce relevant observables such as momentum distributions and correlations of particles, momentum sum rules, and the leading electron kinematics, all of which are of particular interest in electron-proton collisions. Although the sampling process is relatively slow compared to other machine-learning architectures, we find diffusion models can generate high-quality samples. We foresee various applications of our work including inference for nuclear structure, interpretable generative machine learning, and searches of physics beyond the Standard Model. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗