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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Learning to identify electrons

In this report we investigate whether state-of-the-art classification features commonly used to distinguish electrons from jet backgrounds in collider experiments are overlooking valuable information. A deep convolutional neural network analysis of electromagnetic and hadronic calorimeter deposits is compared to the performance of typical features, revealing a ≈ 5% gap which indicates that these lower-level data do contain untapped classification power. To reveal the nature of this unused information, we use a recently developed technique to map the deep network into a space of physically interpretable observables. We identify two simple calorimeter observables which are not typically used for electron identification, but which mimic the decisions of the convolutional network and nearly close the performance gap.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

TCR-H: explainable machine learning prediction of T-cell receptor epitope binding on unseen datasets

Artificial-intelligence and machine-learning (AI/ML) approaches to predicting T-cell receptor (TCR)-epitope specificity achieve high performance metrics on test datasets which include sequences that are also part of the training set but fail to generalize to test sets consisting of epitopes and TCRs that are absent from the training set, i.e., are ‘unseen’ during training of the ML model. We present TCR-H, a supervised classification Support Vector Machines model using physicochemical features trained on the largest dataset available to date using only experimentally validated non-binders as negative datapoints. TCR-H exhibits an area under the curve of the receiver-operator characteristic (AUC of ROC) of 0.87 for epitope ‘hard splitting’ (i.e., on test sets with all epitopes unseen during ML training), 0.92 for TCR hard splitting and 0.89 for ‘strict splitting’ in which neither the epitopes nor the TCRs in the test set are seen in the training data. Furthermore, we employ the SHAP (Shapley additive explanations) eXplainable AI (XAI) method for post hoc interrogation to interpret the models trained with different hard splits, shedding light on the key physiochemical features driving model predictions. TCR-H thus represents a significant step towards general applicability and explainability of epitope:TCR specificity prediction.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Applications of data mining technology to enhance O and M: automatic planning of electrical isolation with deep learning - 255

Data mining technology is now readily available, thanks to high powered, low cost computing resource and useful coding tools. We study several applications of data mining to enhance operation and maintenance (O and M), such as abnormality prediction, efficiency diagnosis, document traceability, image recognition, etc. In field support, we try automatic planning of electrical isolation with deep learning. Currently, a skilled engineer plans electrical isolation procedure with hundreds of the circuit diagrams and the related documents, taking man-hours. If this task becomes automatic, it is very efficient. The automatic planning has two issues. One is much calculation time of electrical circuit simulator, searching billions of electrical conducting paths. The other is interpretation of human fuzzy information, such as ease of work. Deep learning is helpful to resolve them. We performed a model case study of the electrical isolation. We applied a deep neural network (DNN) for dropping in the calculation time. We trained the circuit diagrams and the responses of the circuit simulator to the DNN, constructing an efficient path search algorithm in the DNN. The calculation time of the DNN was shorter by a factor of 32 for the model case, compared with that of the electrical circuit simulator. We applied a deep Q-network (DQN) for the interpretation of fuzzy information. The DQN optimized isolation procedure from the viewpoint of the work load with the equipment layout, related doses, and values of wet bulb globe temperature (WBGT) to prevent heatstroke. (authors)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Non-destructive measurement and real-time monitoring of apple hardness during ultrasonic contact drying via portable NIR spectroscopy and machine learning

Portable near-infrared spectrometer in the spectral range of 900–1700 nm was evaluated for the first time to assess and monitor apple hardness in real-time during ultrasonic drying. Calibration models were developed using PLS and ANN, and their performances were evaluated by internal leave-one-out cross-validation and an external dataset. Several pre-treatments including standard normal variate (SNV), multiplicative scatter correction (MSC), Savitzky–Golay first and second derivatives were employed to examine the effects of spectral variations in hardness prediction. Seven important wavelengths were selected using weighted regression coefficients to develop a simple MLR model to facilitate the model interpretation and circumvent noise. The models using PLS, MLR, and ANN with selected wavelengths predicted the apple hardness with R 2 p of 0.91, 0.91, 0.95, and RMSEP of 14.78, 14.85, and 12.46 N, respectively. Finally, the results indicate that portable NIR spectrometers are quite promising for real-time monitoring of apple hardness during ultrasonic drying.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

SA-GAT-SR: self-adaptable graph attention networks with symbolic regression for high-fidelity material property prediction

Recent advances in machine learning have demonstrated an enormous utility of deep learning approaches, particularly Graph Neural Networks (GNNs) for materials science. These methods have emerged as powerful tools for high-throughput prediction of material properties, offering a compelling enhancement and alternative to traditional first-principles calculations. While the community has predominantly focused on developing increasingly complex and universal models to enhance predictive accuracy, such approaches often lack physical interpretability and insights into materials behavior. Here, we introduce a novel computational paradigm—Self-Adaptable Graph Attention Networks integrated with Symbolic Regression (SA-GAT-SR)—that synergistically combines the predictive capability of GNNs with the interpretative power of symbolic regression. Our framework employs a self-adaptable encoding algorithm that automatically identifies and adjust attention weights so as to screen critical features from an expansive 180-dimensional feature space while maintaining O(n) computational scaling. The integrated SR module subsequently distills these features into compact analytical expressions that explicitly reveal quantum-mechanically meaningful relationships, achieving 23 × acceleration compared to conventional SR implementations that heavily rely on first-principle calculations-derived features as input. This work suggests a new framework in computational materials science, bridging the gap between predictive accuracy and physical interpretability, offering valuable physical insights into material behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A Beginner's Guide to Power and Energy Measurement and Estimation for Computing and Machine Learning

Concerns about the environmental footprint of machine learning are increasing. While studies of energy use and emissions of ML models are a growing subfield, most ML researchers and developers still do not incorporate energy measurement as part of their work practices. While measuring energy is a crucial step towards reducing carbon footprint, it is also not straightforward. This paper introduces the main considerations necessary for making sound use of energy measurement tools and interpreting energy estimates, including the use of at-the-wall versus on-device measurements, sampling strategies and best practices, common sources of error, and proxy measures. It also contains practical tips and real-world scenarios that illustrate how these considerations come into play. It concludes with a call to action for improving the state of the art of measurement methods and standards for facilitating robust comparisons between diverse hardware and software environments.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2017

Deep Learning for Unsupervised Insider Threat Detection in Structured Cybersecurity Data Streams

Analysis of an organization’s computer network activity is a key component of early detection and mitigation of insider threat, a growing concern for many organizations. Raw system logs are a prototypical example of streaming data that can quickly scale beyond the cognitive power of a human analyst. As a prospective filter for the human analyst, we present an online unsupervised deep learning approach to detect anomalous network activity from system logs in real time. Our models decompose anomaly scores into the contributions of individual user behavior features for increased interpretability to aid analysts reviewing potential cases of insider threat. Using the CERT Insider Threat Dataset v6.2 and threat detection recall as our performance metric, our novel deep and recurrent neural network models outperform Principal Component Analysis, Support Vector Machine and Isolation Forest based anomaly detection baselines. For our best model, the events labeled as insider threat activity in our dataset had an average anomaly score in the 95.53 percentile, demonstrating our approach’s potential to greatly reduce analyst workloads.

Tuor, Aaron R.↗
DOE OSTI2024

Thermodynamically Optimized Machine-Learned Reaction Coordinates for Hydrophobic Ligand Dissociation

Ligand unbinding is mediated by its free energy change, which has intertwined contributions from both energy and entropy. It is important, but not easy, to quantify their individual contributions to the free energy profile. We model hydrophobic ligand unbinding for two systems, a methane particle and a C 60 fullerene, both unbinding from hydrophobic pockets in all-atom water. Using a modified deep learning framework, we learn a thermodynamically optimized reaction coordinate to describe the hydrophobic ligand dissociation for both systems. Interpretation of these reaction coordinates reveals the roles of entropic and enthalpic forces as the ligand and pocket sizes change. In both cases, we observe that the free-energy barrier to unbinding is dominated by entropy considerations. Furthermore, the process of methane unbinding is driven by methane solvation, while fullerene unbinding is driven first by pocket wetting and then fullerene wetting. For both solutes, the direct importance of the distance from the binding pocket to the learned reaction coordinate is present, but low. Furthermore, our framework and subsequent feature important analysis thus give useful thermodynamic insight into hydrophobic ligand dissociation problems that are otherwise difficult to glean.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Universal and interpretable classification of atomistic structural transitions via unsupervised graph learning

Materials processing often occurs under extreme dynamic conditions leading to a multitude of unique structural environments. These structural environments generally occur at high temperatures and/or high pressures, often under non-equilibrium conditions, which results in drastic changes in the material's structure over time. Computational techniques, such as molecular dynamics simulations, can probe the atomic regime under these extreme conditions. However, characterizing the resulting diverse atomistic structures as a material undergoes extreme changes in its structure has proved challenging due to the inherently non-linear relationship between structures as large-scale changes occur. Here, we introduce SODAS++, a universal graph neural network framework, that can accurately and intuitively quantify the atomistic structural evolution corresponding to the transition between any two arbitrary phases. We showcase SODAS++ for both solid–solid and solid–liquid transitions for systems of increasing geometric and chemical complexity, such as colloidal systems, elemental Al, rutile and amorphous TiO 2 , and the non-stoichiometric ternary alloy Ag 26 Au 5 Cu 19 . Finally, we show that SODAS++ can accurately quantify all transitions in a physically interpretable manner, showcasing the power of unsupervised graph neural network encodings for capturing the complex and non-linear pathway, a material's structure takes as it evolves.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Global minimization via classical tunneling assisted by collective force field formation

Simple elements interacting in networks can give rise to intricate emergent behaviors. Examples such as synchronization and phase transitions often apply in many contexts, as many different systems may reduce to the same effective model. Here, we demonstrate such a behavior in a model inspired by memristors. When weakly driven, the system is described by movement in an effective potential, but when strongly driven, instabilities cause escapes from local minima, which can be interpreted as an unstable tunneling mechanism. We dub this collective and nonperturbative effect a “Lyapunov force,” which steers the system toward the global minimum of the potential function, even if the full system has a constellation of equilibrium points growing exponentially with the system size. This mechanism is appealing for its physical relevance in nanoscale physics and for its possible applications in optimization, Monte Carlo schemes, and machine learning.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Using Machine Learning to Understand Electric and Hybrid Vehicles Ownership in Burdened and Nonburdened Communities

Transitioning to electric and hybrid vehicles (EHVs) for all communities is a pivotal step toward sustainable transportation and environmental conservation. This paper aims to understand the adoption of EHVs, focusing on burdened communities (BCs) in the United States. The EHV ownership-based analysis combines two datasets—behavioral data from the Puget Sound Regional Travel Survey integrated with BCs (Justice40) data covering transportation insecurity, environmental burden, social vulnerability, health vulnerability, and climate and disaster risk burden. After creating this unique database, descriptive analysis and modeling are used to analyze the data and predict EHV ownership in the future. Specifically, we use a new method that combines particle swarm optimization (PSO) with a stacking model named PSO-Stacking, which incorporates heterogeneous base learners of machine learning and deep learning. PSO applies a customized objective function to select the optimal hyperparameters for heterogeneous learners within the stacking model, effectively addressing challenges such as multicollinearity, data imbalance, nonlinearity, and overfitting. The proposed solution covers more accurate results than standard benchmark models for EHV ownership in BCs and non-BCs. In addition, the results of the PSO-Stacking method are explained using the local interpretable model-agnostic explanations technique. Results show a negative correlation between the BCs indicators, that is, higher transportation insecurity associated with lower EHV ownership. Furthermore, BCs have higher future climate risk scores, diesel particulate matter levels, and PM2.5 in the air than non-BCs because of higher conventional vehicle ownership. These communities are at higher risk and can benefit from electrification, EV infrastructure, and EV policies to address environmental challenges.

Aslam, Zeeshan [ORNL]↗
DOE OSTI2026

Learning thermodynamic master equations for open quantum systems

The characterization of Hamiltonians and other components of open quantum dynamical systems plays a crucial role in quantum computing and other applications. Scientific machine learning techniques have been applied to this problem in a variety of ways, including by modeling with deep neural networks. However, the majority of mathematical models describing open quantum systems are linear, and the natural nonlinearities in learnable models have not been incorporated using physical principles. We present a data-driven model for open quantum systems that includes learnable, thermodynamically consistent terms. The trained model is interpretable, as it directly estimates the system Hamiltonian and linear components of coupling to the environment. We validate the model on synthetic two and three-level data, as well as experimental two-level data collected from a quantum device at Lawrence Livermore National Laboratory.

Mathematics and Computing↗
DOE OSTI2021

Physics-informed, empirically constrained machine learning for designing Fe-9Cr alloys

<span style="font-family: Calibri, sans-serif; font-size: 12pt;">Materials data analytics can be used to significantly shorten development time of specialized alloys needed for next generation energy applications. Incorporation of the domain knowledge into deep-learning graph structure via fuzzy pre-training and causal process imitation presents a viable approach to developing accurate data-driven models and reliable alloy design tools, with limited datasets. It was demonstrated that the domain knowledge-based empirical constraints not only inhibit overfitting but also allow training more accurate and reliable ML models with improved transparency of the output interpretation. In this study, alloy tensile properties were interpreted with three competing virtual-microstructure models.</span>

Romanov, Vyacheslav↗
DOE OSTI2022

Co-optimized machine-learned manifold models for large eddy simulation of turbulent combustion

Many modeling approaches in large eddy simulation (LES) of turbulent combustion employ a projection of the thermochemical state onto a low-dimensional manifold within state space to reduce the number of transported variables and hence computational cost. Flamelet-generated manifolds (FGM) is an example of a well-established, physics-based approach, but increasingly, principal component analysis (PCA) is being used as a data-driven method for generating manifold models. For both approaches, the nonlinear relationship between the location on the predefined manifold and the outputs of interest, such as reaction rates, can be tabulated or encoded in a neural network. This work proposes a new approach for manifold modeling that extends these existing approaches. A modified neural network structure simultaneously encodes the definition of the manifold variables, the nonlinear mapping, and the subfilter closure for LES. This allows all three of these aspects of the model to be co-optimized, generating a model from any source of combustion thermochemical state data. The manifold parameterizing variables are constrained to be linear combinations of species, as in FGM and PCA-based models, to aid in interpretability and implementation. For LES, subfilter variances of the manifold variables are also included as inputs. Two types of a priori analysis are performed to evaluate the new approach. In the first, the model is trained on data from one-dimensional premixed flames. In this case, the approach recovers the behavior of flamelet-based manifold approaches, and in fact slightly improves performance by identifying an optimized progress variable. The approach is also applied to data from direct numerical simulations of spherical ignition kernels in isotropic turbulence. For any specified manifold dimensionality, the new approach provides substantially lower prediction errors than a PCA-based model developed from the same data set. Additionally, the LES formulation of the new approach can provide accurate predictions for filtered reaction rates across a variety of filter widths.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Physics augmented machine learning discovery of composition-dependent constitutive laws for 3D printed digital materials

Multi-material 3D printing, particularly through polymer jetting, enables the fabrication of digital materials by mixing distinct photopolymers at the micron scale within a single build to create a composite with tunable mechanical properties. Here, this work presents an integrated experimental and computational investigation into the composition-dependent mechanical behavior of 3D printed digital materials. We experimentally characterize five formulations, combining soft and rigid UV-cured polymers under uniaxial tension and torsion across three strain and twist rates. The results reveal nonlinear and rate-dependent responses that strongly depend on composition. To model this behavior, we develop a physics-augmented neural network (PANN) that combines a partially input convex neural network (pICNN) for learning the composition-dependent hyperelastic strain energy function with a quasi-linear viscoelastic (QLV) formulation for time-dependent response. The pICNN ensures convexity with respect to strain invariants while allowing non-convex dependence on composition. To enhance interpretability, we apply $L_0$ sparsification. For the time-dependent response, we introduce a multilayer perceptron (MLP) to predict viscoelastic relaxation parameters from composition. The proposed model accurately captures the nonlinear, rate-dependent behavior of 3D printed digital materials in both uniaxial tension and torsion, achieving high predictive accuracy for interpolated material compositions. This approach provides a scalable framework for automated, composition-aware constitutive model discovery for multi-material 3D printing.

Constitutive modeling↗
DOE OSTI2026

A Data-Driven Method for Modeling Creep-Fatigue Stress- Strain Behavior Using Neural ODEs

In this paper, we introduce a data-driven machine learning approach for modeling one-dimensional stress–strain behavior under cyclic loading, utilizing experimental data from the nickel-based Alloy 617. The study employs uniaxial creep–fatigue test data acquired under various loading histories and compares two distinct neural network-based ODE models. The first model, known as the black-box model, comprehensively describes the strain–stress relationship using a Neural ODE equation. To interpret this black-box model, we apply the Sparse Identification of Nonlinear Dynamical Systems (SINDy) technique, transforming the black-box model into an equation-based model using symbolic regression. The second model, the Neural flow rule model, incorporates Hooke’s Law for the linear elastic component, with the nonlinear part characterized by a Neural ODE. Both models are trained with experimental data to accurately reflect the observed stress–strain behavior. We conduct a detailed comparison with the standard Chaboche model, which includes three back stresses. Our results demonstrate that the neural network-based ODE models precisely capture the experimental creep–fatigue mechanical behavior, exceeding the standard Chaboche model’s accuracy. Furthermore, an interpretable model derived from the black-box neural ODE model through symbolic regression achieves accuracy comparable to the Chaboche model, enhancing its interpretability. The results highlight the potential of neural network-based ODE models to depict complex creep–fatigue behavior, eliminating the necessity for experts to define a specific, material-focused model form.

creep-fatigue↗
DOE OSTI2019

Reliable and explainable machine-learning methods for accelerated material discovery

Abstract Despite ML’s impressive performance in commercial applications, several unique challenges exist when applying ML in materials science applications. In such a context, the contributions of this work are twofold. First, we identify common pitfalls of existing ML techniques when learning from underrepresented/imbalanced material data. Specifically, we show that with imbalanced data, standard methods for assessing quality of ML models break down and lead to misleading conclusions. Furthermore, we find that the model’s own confidence score cannot be trusted and model introspection methods (using simpler models) do not help as they result in loss of predictive performance (reliability-explainability trade-off). Second, to overcome these challenges, we propose a general-purpose explainable and reliable machine-learning framework. Specifically, we propose a generic pipeline that employs an ensemble of simpler models to reliably predict material properties. We also propose a transfer learning technique and show that the performance loss due to models’ simplicity can be overcome by exploiting correlations among different material properties. A new evaluation metric and a trust score to better quantify the confidence in the predictions are also proposed. To improve the interpretability, we add a rationale generator component to our framework which provides both model-level and decision-level explanations. Finally, we demonstrate the versatility of our technique on two applications: (1) predicting properties of crystalline compounds and (2) identifying potentially stable solar cell materials. We also point to some outstanding issues yet to be resolved for a successful application of ML in material science.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Catalytic Resonance Theory: Forecasting the Flow of Programmable Catalytic Loops

Chemical transformations on catalyst surfaces occur through series and parallel reaction pathways. These complex networks and their behavior can be most simply evaluated through a three-species surface reaction loop (A* to B* to C* to A*) that is internal to the overall chemical reaction. Application of an oscillating dynamic catalyst to this reactive loop has been shown to exhibit one of three types of behavior: (1) a positive net flux of molecules about the loop in the clockwise direction, (2) a negative net flux of molecules about the loop in the counterclockwise direction, or (3) negligible flux of molecules about the loop at the limit cycle of reaction. Three-species surface loops were simulated with microkinetic modeling to assess the reaction loop behavior resulting from a catalytic surface oscillating between two or more catalyst surface energy states. Selected input parameters for the simulations spanned an 11-dimensional parameter space using 127 688 different parameter combinations. Their converged limit cycle solutions were analyzed for their loop turnover frequencies, the majority of which were found to be approximately zero. Classification and regression machine learning models were trained to predict the sign and magnitude of the loop turnover frequency and successfully performed above accessible baselines. Notably, the classification models exhibited a baseline weighted F1 score of 0.49, whereas trained models achieved weighted F1 scores of 0.94 and 0.96 when trained on the parameters used to define the simulations and derived rate constants, respectively. The trained models successfully predicted catalytic loop behavior, and interpretation of these models revealed all input parameters to be important for the prediction and performance of each model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗