Engineering Papers⌕ Search

SEARCH · Engineering Papers

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Embedding hard physical constraints in neural network coarse-graining of three-dimensional turbulence

In recent years, deep learning approaches have shown much promise in modeling complex systems in the physical sciences. A major challenge in deep learning of partial differential equations is enforcing physical constraints and boundary conditions. In this work, we propose a general framework to directly embed the notion of an incompressible fluid into convolutional neural networks, and apply this to coarse-graining of turbulent flow. These physics-embedded neural networks leverage interpretable strategies from numerical methods and computational fluid dynamics to enforce physical laws and boundary conditions by taking advantage the mathematical properties of the underlying equations. Here, we demonstrate results on three-dimensional fully developed turbulence, showing that this technique drastically improves local conservation of mass, without sacrificing performance according to several other metrics characterizing the fluid flow.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

SMART Deliverable 6.1.2a: Application of the ORION tool to the IBDP Carbon Storage Site

Forecasting and managing potential induced seismic activity is one of the challenges facing commercialscale geologic carbon sequestration (GCS), as well as other geologic energy extraction and byproduct disposal technologies. Historically, the process to develop robust, science-based forecasts of induced seismicity has required an integrated effort from experts in seismology, geomechanics, and reservoir engineering to manage data, develop and evaluate models of subsurface processes, and to calibrate and interpret the results from a range of models to understand site behavior relative to prescribed standards and in the context of uncertainty in geologic characterization data, forecasting models, and operational scenario uncertainty. The Operational Forecasting of Induced Seismicity (ORION) toolkit is an open-source, observation-based forecasting toolkit that is being co-developed by two U.S. DOE-funded initiatives: the National Risk Assessment Partnership (NRAP) and the Scienceinformed Machine Learning for Accelerating Real Time Decisions in Subsurface Applications (SMART) Initiative. ORION is designed to provide functionality to support decision making about seismic hazard analysis and risk management for GCS stakeholders ranging from the public to site operators to expert seismologists. The tool, which is written as open-source code in the Python programming language, is composed of a desktop graphical user interface (GUI) and an underlying forecasting engine. The forecasting engine uses available reservoir properties, well and fluid injection scenario details, and observed seismic catalog data as inputs to produce a set of temporal and spatio-temporal seismic forecasts.

58 GEOSCIENCES↗
DOE OSTI2018

Automation of Data Collection Methods for Online Monitoring of Nuclear Power Plants

Maintenance activities in the United States nuclear power industry are mainly centered on preventive and corrective maintenance. Predictive maintenance, which is a variable time basis maintenance strategy that is dependent on the condition of the equipment, is less utilized but potentially more effective. In the current maintenance practices, the nuclear power plants rely on manual processes to supply information to a human decision making process. The plants have several processes that generate information that is not typically used beyond the intended target for collecting that information. This information is a source of data that is manually collected by labor intensive tasks. The data is therefore expensive to collect, yet limited in use. The industry has realized the opportunity present in reducing the labor intensive tasks by automating them and increasing the uses of the data collected by either developing advanced predictive maintenance methods using data-driven decision making that could span from trending to machine learning and artificial intelligence. This shift in maintenance strategy may result in high cost saving impact. In addition to reducing labor requirements and frequency of maintenance activities, this shift in strategy will reduce the materials portion of the operations and maintenance cost as well. The aim of this specific effort is to focus on the automation of data collection process. It is part of a series of planned efforts to target multiple elements of migrating the current preventive maintenance approach in nuclear power plants to a data-driven approach. These elements include data collection, management, analysis, visualization, in addition to value analysis and change enabling. The other five elements of migration were not considered because they are planned to be explicitly studied in multiple parallel efforts. Challenges including regulations requirements or limitations are planned in a future effort that focuses on change enabling. The risk and benefit/cost of the approach shift is planned in another effort targeted towards value. The storage, communication, computational power, data architecture, and protection are part of the information infrastructure and are planned in dedicated data management effort. The best means to present the data for assisted human decision making is planned in a data visualization effort. The data interpretation and patterns recognition for machine decision making is planned through multiple efforts in data analytics over the following years. This work identified seventeen data sources collection methods in nuclear power plants that could be automated for an integrated data platform that enables comprehensive and informed decision making. For each of the identified seventeen data sources, the base, modern, and state of the art states were described. The current state of data collection used by most utilities was identified as the "base state". The current achievable state was identified as the "modern state", a state that has either been achieved by at least some US utilities or in other industries. The future state that requires research and development to reach was identified as the "state of the art" state. The described states used an out-of-the-box thinking approach. This effort found that there is a hug potential for task automation and data fidelity improvements by evolving the current industry data collection methods. The majority of the processes analyzed were found to be manual and labor intensive and fell in the base state. As a result, the modern state often targeted reducing the manual logging efforts by using electronic and semi-intelligent means or complementing the work with sensors and mobile or fixed technologies that can reduce the demand of labor activities. The state of the art state involved applications advanced methods of data correlation, data mining, and machine learning along with increasing the spatial distribution and fidelity of data, coupling multiple data sources, and enabling the use of sophisticated mobile devices and machine comprehension methods.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

EPiC-GAN: Equivariant point cloud generation for particle jets

With the vast data-collecting capabilities of current and future high-energy collider experiments, there is an increasing demand for computationally efficient simulations. Generative machine learning models enable fast event generation, yet so far these approaches are largely constrained to fixed data structures and rigid detector geometries. In this paper, we introduce EPiC-GAN - equivariant point cloud generative adversarial network - which can produce point clouds of variable multiplicity. This flexible framework is based on deep sets and is well suited for simulating sprays of particles called jets. The generator and discriminator utilize multiple EPiC layers with an interpretable global latent vector. Crucially, the EPiC layers do not rely on pairwise information sharing between particles, which leads to a significant speed-up over graph- and transformer-based approaches with more complex relation diagrams. We demonstrate that EPiC-GAN scales well to large particle multiplicities and achieves high generation fidelity on benchmark jet generation tasks.

Buhmann, Erik↗
DOE OSTI2021

Pulsed Thermal Tomography Nondestructive Examination of Additively Manufactured Reactor Materials and Components. Third Annual Progress Report

Additive manufacturing (AM) of high-strength corrosion resistance alloys for nuclear energy applications, such as stainless steel and Inconel, is currently based on laser powder bed fusion (LPBF) process. Some of the challenges with using LPBF method for nuclear manufacturing include the possibility of introducing pores into metallic structures. Probability of crack initiation at the pore depends on size, shape, and orientation of the defect. Pulsed Infrared Thermography Imaging (PIT) provides a capability for non-destructive evaluation (NDE) of sub-surface defects in arbitrary size structures. The PIT method is based on recording material surface temperature transients with infrared (IR) camera following thermal pulse delivered on material surface with flash light. The PIT method has advantages for NDE of actual AM structures because the method involves one-sided non-contact measurements and fast processing of large sample areas captured in one image. Following initial qualification of an AM component for deployment in a nuclear reactor, a PIT system can also be used for in-service nondestructive evaluation (NDE) applications. In this report, we describe recent progress in enhancing PIT capabilities in detecting microscopic subsurface defects in metals, and classifying shapes and orientation of pores in thermal images. For detection of microscopic defects in PIT imaging data, we have developed Spatial Temporal Denoised Thermal Source Separation (STDTSS) unsupervised machine learning (ML) image processing algorithm. We show that flat bottom hole (FBH) defects as small as 200µm in SS316 and IN718 specimens, can be detected with STDTSS algorithm. To the best of our knowledge, these are the smallest detected defects which are reported in literature. For classification of defects shapes, we have previously developed thermal tomography (TT) algorithm to obtain depth reconstructions of material defects from data cube of sequentially recorded surface temperatures. However, interpretation of TT images is non-trivial because of blurring with increasing depth. To address this challenge, we have developed a deep learning convolutional neural network (CNN) to classify size and orientation subsurface defects in simulated TT images.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Machine Learning meets Algebraic Combinatorics: A Suite of Benchmark Datasets to Accelerate AI for Mathematics Research

The use of benchmark datasets has become an important engine of progress in machine learning (ML) over the past 15 years. Recently there has been growing interest in utilizing machine learning to drive advances in research-level mathematics. However, off-the-shelf solutions often fail to deliver the types of insights required by mathematicians. This suggests the need for new ML methods specifically designed with mathematics in mind. The question then is: what benchmarks should the community use to evaluate these? On the one hand, toy problems such as learning the multiplicative structure of small finite groups have become popular in the mechanistic interpretability community whose perspective on explainability aligns well with the needs of mathematicians. While toy datasets are a useful benchmark for initial work, they lack the scale, complexity, and sophistication of many of the principal objects of study in modern mathematics. To address this, we introduce a new collection of benchmark datasets, Algebraic Combinatorics Benchmarks (ACBench), representing either classic or open problems in algebraic combinatorics, a subfield of mathematics that studies discrete structures arising from abstract algebra. After describing the datasets, we discuss the challenges involved in constructing “good” mathematics benchmarks, describe baseline model performance, and discuss some of the insights these datasets can provide that may be of interest even to those who are not interested in mathematics research itself.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Interpretation of autoencoder-learned collective variables using Morse–Smale complex and sublevelset persistent homology: An application on molecular trajectories

Dimensionality reduction often serves as the first step toward a minimalist understanding of physical systems as well as the accelerated simulations of them. In particular, neural network-based nonlinear dimensionality reduction methods, such as autoencoders, have shown promising outcomes in uncovering collective variables (CVs). However, the physical meaning of these CVs remains largely elusive. In this work, we constructed a framework that (1) determines the optimal number of CVs needed to capture the essential molecular motions using an ensemble of hierarchical autoencoders and (2) provides topology-based interpretations to the autoencoder-learned CVs with Morse–Smale complex and sublevelset persistent homology. Furthermore, this approach was exemplified using a series of n-alkanes and can be regarded as a general, explainable nonlinear dimensionality reduction method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Fault Detection on Seismic Structural Images Using a Nested Residual U-Net

Automatic identification of faults on seismic structural images is a challenging yet crucial task in quantitative seismic interpretation. Human picking or attribute-based fault detection methods may misidentify faults on noisy, complex seismic images. In this work, we develop a new automatic fault detection method using a nested residual U-shaped convolutional neural network. Each of the encoders and decoders in this neural network is a residual U-Net, leading to a nested architecture. The final fault map results from the fusion of three fault maps with low, medium, and high fault resolutions. We demonstrate the excellent fault-detection capability of our nested neural network using a series of synthetic and field seismic images. We find that our approach produces clearer and more interpretable fault maps than the current state-of-the-art U-Net fault detection method, particularly on noisy seismic images. Our new automatic fault detection method can facilitate reliable quantitative seismic interpretation on field seismic images.

58 GEOSCIENCES↗
DOE OSTI2022

Data-Centric Approach to Capture Non-Polynomial Nonlinear Dynamics

We propose an analytical construction of observable functions in the extended dynamic mode decomposition (EDMD) algorithm. EDMD is a numerical method for approximating the spectral properties of the Koopman operator. The choice of observable functions is fundamental for applying EDMD to nonlinear problems arising in systems and control. Existing methods either start from a set of dictionary functions and look for the subset that best fits the underlying nonlinear dynamics or rely on machine learning algorithms to “learn” observable functions. Conversely, in this paper, we start from the dynamical system model and lift it through the Lie derivatives, rendering it into a polynomial form. This proposed transformation into a polynomial form is exact and provides an adequate set of observable functions. The strength of the proposed approach is its applicability to a broader class of nonlinear dynamical systems, particularly those with nonpolynomial functions and compositions thereof. Moreover, it retains the physical interpretability of the underlying dynamical system and can be readily integrated into existing numerical libraries. We demonstrate the proposed approach with an application to electric power systems. The modeled system consists of a single generator connected to an infinite bus, where nonlinear terms include sine and cosine functions. The results demonstrate the effectiveness of the proposed procedure in off-attractor nonlinear dynamics for estimation and prediction; the observable functions obtained from the proposed construction outperform methods that use dictionary functions comprising monomials or radial basis functions.

extended dynamic mode decomposition↗
DOE OSTI2026

Generative models on phase space

Deep generative models such as diffusion and flow matching are powerful machine learning tools capable of learning and sampling from high-dimensional distributions. They are particularly useful when the training data appears to be concentrated on a submanifold of the data embedding space. For high-energy physics data, consisting of collections of relativistic energy-momentum 4-vectors, this submanifold can enforce extremely strong physically-motivated priors, such as energy and momentum conservation. If these constraints are learned only approximately, rather than exactly, this can inhibit the interpretability and reliability of such generative models. To remedy this deficiency, we introduce generative models which are, by construction, confined at every step of their sampling trajectory to the manifold of massless N-particle Lorentz-invariant phase space in the center-of-momentum frame. In the case of diffusion models, the "pure noise" forward process endpoint corresponds to the uniform distribution on phase space, which provides a clear starting point from which to identify how correlations among the particles emerge during the reverse (de-noising) process. We demonstrate that our models are able to learn both few-particle and many-particle distributions with various singularity structures, paving the way for future interpretability studies using generative models trained on simulated jet data.

Bogorad, Zachary [Fermilab]↗
DOE OSTI2026

A machine learning pipeline for identifying infiltration managed aquifer recharge locations from satellite imagery in the San Joaquin Valley, California

This study focuses on an agricultural region in California’s Central Valley, USA, where Managed Aquifer Recharge (MAR) is widely implemented to mitigate groundwater depletion under increasing water demand and climate variability. A deep learning and machine learning framework was developed to identify infiltration-MAR locations using satellite imagery and environmental data. The framework integrates surface water detection from Sentinel-2 imagery, geospatial delineation of water bodies, spatiotemporal tracking of water body dynamics, and supervised classification using meteorological, environmental, and topographic variables. The framework was applied to a 2379 km² study area southwest of Fresno, where 765 water bodies were detected, including 139 identified MAR sites based on publicly available datasets and expert knowledge. The classification model achieved an accuracy of 0.94 and an F1 score of 0.85. Feature importance analysis indicates that cropland, normalized difference vegetation index (NDVI), and evaporation are among the most influential predictors for infiltration-MAR. Notably, the framework suggests that engineered water management in infiltration-MAR systems can disrupt or even reverse the expected positive correlation between surface water extent and precipitation. These findings provide physically interpretable insights into the characteristics of existing infiltration-MAR facilities and demonstrate the potential of the proposed framework as a reproducible, interpretable, and potentially transferable tool for data-driven infiltration-MAR identification and inventory development under growing climatic and hydrological uncertainty.

Classification↗
DOE OSTI2026

Model-Agnostic Signal Discovery with Machine Learning: Bridging the Gap Between Theory and Practice

Searches for new phenomena in complex scientific data are predominantly model-dependent, optimized for specific hypotheses, and therefore limited in their coverage of the space of possible signals. Recently, new AI-based model-agnostic search strategies, many of which have been pioneered in high-energy physics, have been proposed which provide a complementary paradigm, prioritizing broad exploration over tailored analyses. These techniques offer an opportunity to enhance the overall discovery potential of modern experiments, especially in regimes where theoretical guidance is scarce. In this document, we review the conceptual framework behind the main classes of AI-based model-agnostic strategies. We discuss the potential pitfalls of these methods, and strategies for their validation and interpretation. We aim for this document to serve as a useful reference both for practitioners and for researchers interested in learning more about these model-agnostic search strategies.

Amram, Oz [Fermilab] (ORCID:0000000237653123)↗
DOE OSTI2024

Automated Gold Nanorod Spectral Morphology Analysis Pipeline

The development of a colloidal synthesis procedure to produce nanomaterials with high shape and size purity is often a time-consuming, iterative process. This is often due to quantitative uncertainties in the required reaction conditions and the time, resources, and expertise intensive characterization methods required for quantitative determination of nanomaterial size and shape. Absorption spectroscopy is often the easiest method for colloidal nanomaterial characterization. However, due to the lack of a reliable method to extract nanoparticle shapes from absorption spectroscopy, it is generally treated as a more qualitative measure for metal nanoparticles. This work demonstrates a gold nanorod (AuNR) spectral morphology analysis tool, called AuNR-SMA, which is a fast and accurate method to extract quantitative structural information from colloidal AuNR absorption spectra. To demonstrate the practical utility of this model, we apply it to three distinct applications. First, we demonstrate this model's utility as an automated analysis tool in a high-throughput AuNR synthesis procedure by generating quantitative size information from optical spectra. Second, we use the predictions generated by this model to train a machine learning model to predict the resulting AuNR size distributions under specified reaction conditions. Third, we apply this model to spectra extracted from the literature where no size distributions are reported and impute unreported quantitative information on AuNR synthesis. This approach can potentially be extended to any other nanocrystal system where absorption spectra are size dependent, and accurate numerical simulation of absorption spectra is possible. In addition, this pipeline could be integrated into automated synthesis apparatuses to provide interpretable data from simple measurements, help explore the synthesis science of nanoparticles in a rational manner, or facilitate closed-loop workflows.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Search for brown dwarfs in IC 1396 with Subaru HSC: interpreting the impact of environmental factors on substellar population

ABSTRACT Young stellar clusters are predominantly the hub of star formation and hence, ideal to perform comprehensive studies over the least explored substellar regime. Various unanswered questions like the mass distribution in brown dwarf regime and the effect of diverse cluster environment on brown dwarf formation efficiency still plague the scientific community. The nearby young cluster, IC 1396 with its feedback-driven environment, is ideal to conduct such study. In this paper, we adopt a multiwavelength approach, using deep Subaru HSC along with other data sets and machine learning techniques to identify the cluster members complete down to ∼ 0.03 M⊙ in the central 22 arcmin area of IC 1396. We identify 458 cluster members including 62 brown dwarfs which are used to determine mass distribution in the region. We obtain a star-to-brown dwarf ratio of ∼ 6 for a stellar mass range 0.03–1 M⊙ in the studied cluster. The brown dwarf fraction is observed to increase across the cluster as radial distance from the central OB-stars increases. This study also compiles 15 young stellar clusters to check the variation of star-to-brown dwarf ratio relative to stellar density and ultraviolet (UV) flux ranging within 4–2500 stars pc−2 and 0.7–7.3 G0, respectively. The brown dwarf fraction is observed to increase with stellar density but the results about the influence of incident UV flux are inconclusive within this range. This is the deepest study of IC 1396 as of yet and it will pave the way to understand various aspects of brown dwarfs using spectroscopic observations in future.

Gupta, Saumya (ORCID:0000000161843958)↗
DOE OSTI2024

Mechanism of Antiferroelectricity in Polycrystalline ZrO 2

The size and electric field dependent induction of polarization in antiferroelectric ZrO 2 is the key to several technological applications that are unimaginable a decade ago. However, the lack of a deeper understanding of the mechanism hinders progress. Molecular dynamics simulations of polycrystalline ZrO 2 , based on machine-learned interatomic forces with near ab initio quality, shed light on the fundamental mechanism of the size effect on the transition fields. Stress in the oxygen sublattice is the most important factor. The so constructed interatomic forces allow the calculation of the transition fields as a function of the ZrO 2 film thickness and predict the ferroelectricity at large thickness. The simulation results are validated with electrical and piezo response force microscopy measurements. The results allow a clear interpretation of the properties of the double-hysteresis loops as well as the construction of the free energy landscape of ZrO 2 grains.

36 MATERIALS SCIENCE↗
DOE OSTI2022

New tool for kinematic regime estimation in semi-inclusive deep-inelastic scattering

We introduce a new phenomenological tool based on momentum region indicators to guide the analysis and interpretation of semi-inclusive deep-inelastic scattering measurements. The new tool, referred to as “affinity”, is devised to help visualize and quantify the proximity of any experimental kinematic bin to a particular hadron production region, such as that associated with transverse momentum dependent factorization. We apply the affinity estimator to existing HERMES and COMPASS data and expected data from Jefferson Lab and the future Electron-Ion Collider. We also provide an interactive notebook based on Machine Learning for fast evaluation of affinity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Bayesian differential programming for robust systems identification under uncertainty

This paper presents a machine learning framework for Bayesian systems identification from noisy, sparse and irregular observations of nonlinear dynamical systems. The proposed method takes advantage of recent developments in differentiable programming to propagate gradient information through ordinary differential equation solvers and perform Bayesian inference with respect to unknown model parameters using Hamiltonian Monte Carlo sampling. This allows an efficient inference of the posterior distributions over plausible models with quantified uncertainty, while the use of sparsity-promoting priors enables the discovery of interpretable and parsimonious representations for the underlying latent dynamics. A series of numerical studies is presented to demonstrate the effectiveness of the proposed methods, including nonlinear oscillators, predator–prey systems and examples from systems biology. Taken together, our findings put forth a flexible and robust workflow for data-driven model discovery under uncertainty. All codes and data accompanying this article are available at https://bit.ly/34FOJMj .

Science & Technology - Other Topics↗
DOE OSTI2023

An exploration of machine learning models for the determination of reaction coordinates associated with conformational transitions

Determining collective variables (CVs) for conformational transitions is crucial to understanding their dynamics and targeting them in enhanced sampling simulations. Often, CVs are proposed based on intuition or prior knowledge of a system. However, the problem of systematically determining a proper reaction coordinate (RC) for a specific process in terms of a set of putative CVs can be achieved using committor analysis (CA). Identifying essential degrees of freedom that govern such transitions using CA remains elusive because of the high dimensionality of the conformational space. Various schemes exist to leverage the power of machine learning (ML) to extract an RC from CA. Here, we extend these studies and compare the ability of 17 different ML schemes to identify accurate RCs associated with conformational transitions. We tested these methods on an alanine dipeptide in vacuum and on a sarcosine dipeptoid in an implicit solvent. Our comparison revealed that the light gradient boosting machine method outperforms other methods. In order to extract key features from the models, we employed Shapley Additive exPlanations analysis and compared its interpretation with the “feature importance” approach. For the alanine dipeptide, our methodology identifies ϕ and θ dihedrals as essential degrees of freedom in the C7ax to C7eq transition. For the sarcosine dipeptoid system, the dihedrals ψ and ω are the most important for the cisαD to transαD transition. We further argue that analysis of the full dynamical pathway, and not just endpoint states, is essential for identifying key degrees of freedom governing transitions.

Chemistry↗