Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “mathematics and statistics”

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 901 records · Page 50
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Verification and Validation of the STAT7 Code

This document presents the verification and validation of the STAT7 Version 1.1 code, which has been developed to perform the steady-state thermal hydraulics (TH) safety calculations required to support conversion of the Massachusetts Institute of Technology Research Reactor from highly enriched uranium fuel to low- enriched uranium fuel. The key capabilities of the code, including statistical processing, water property generation, and TH solution, are verified independently. While the first two capabilities are checked using statistical tests and NIST data tables, each component of the TH solution is verified using simple geometry test problems. The comparison between results obtained by the code and by hand calculations on these problems shows that each of these components works correctly. Additionally, a comprehensive comparison between STAT7 Version 1.1 and PLTEMP/ANL Version 4.3 Revision 162 calculations is performed for the validation. Good agreement is achieved between the results obtained with the two codes for all TH parameters belonging to the fuel core region.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

Large Scale Study of Ligand–Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistically Robust Protocols

The accurate and reliable prediction of protein–ligand binding affinities can play a central role in the drug discovery process as well as in personalized medicine. Of considerable importance during lead optimization are the alchemical free energy methods that furnish an estimation of relative binding free energies (RBFE) of similar molecules. Recent advances in these methods have increased their speed, accuracy, and precision. This is evident from the increasing number of retrospective as well as prospective studies employing them. However, such methods still have limited applicability in real-world scenarios due to a number of important yet unresolved issues. Here, we report the findings from a large data set comprising over 500 ligand transformations spanning over 300 ligands binding to a diverse set of 14 different protein targets which furnish statistically robust results on the accuracy, precision, and reproducibility of RBFE calculations. We use ensemble-based methods which are the only way to provide reliable uncertainty quantification given that the underlying molecular dynamics is chaotic. These are implemented using TIES (Thermodynamic Integration with Enhanced Sampling). Results achieve chemical accuracy in all cases. Ensemble simulations also furnish information on the statistical distributions of the free energy calculations which exhibit non-normal behavior. We find that the “enhanced sampling” method known as replica exchange with solute tempering degrades RBFE predictions. We also report definitively on numerous associated alchemical factors including the choice of ligand charge method, flexibility in ligand structure, and the size of the alchemical region including the number of atoms involved in transforming one ligand into another. Our findings provide a key set of recommendations that should be adopted for the reliable application of RBFE methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2005

Adaptive Filtering Using Recurrent Neural Networks

A method for adaptive (or, optionally, nonadaptive) filtering has been developed for estimating the states of complex process systems (e.g., chemical plants, factories, or manufacturing processes at some level of abstraction) from time series of measurements of system inputs and outputs. The method is based partly on the fundamental principles of the Kalman filter and partly on the use of recurrent neural networks. The standard Kalman filter involves an assumption of linearity of the mathematical model used to describe a process system. The extended Kalman filter accommodates a nonlinear process model but still requires linearization about the state estimate. Both the standard and extended Kalman filters involve the often unrealistic assumption that process and measurement noise are zero-mean, Gaussian, and white. In contrast, the present method does not involve any assumptions of linearity of process models or of the nature of process noise; on the contrary, few (if any) assumptions are made about process models, noise models, or the parameters of such models. In this regard, the method can be characterized as one of nonlinear, nonparametric filtering. The method exploits the unique ability of neural networks to approximate nonlinear functions. In a given case, the process model is limited mainly by limitations of the approximation ability of the neural networks chosen for that case. Moreover, despite the lack of assumptions regarding process noise, the method yields minimum- variance filters. In that they do not require statistical models of noise, the neural- network-based state filters of this method are comparable to conventional nonlinear least-squares estimators.

Parlos, Alexander G.↗
DOE OSTI2021

Rotor blade imbalance fault detection for variable-speed marine current turbines via generator power signal analysis

Marine hydrokinetic (MHK) turbines extract renewable energy from oceanic environments. However, due to the harsh conditions that these turbines operate in, system performance naturally degrades over time. Thus, ensuring efficient condition-based maintenance is imperative towards guaranteeing reliable operation and reduced costs for marine hydrokinetic power. This work proposes a novel framework aimed at identifying and classifying the severity of rotor blade pitch imbalance faults experienced by marine current turbines (MCTs). In the framework, a Continuous Morlet Wavelet Transform (CMWT) is first utilized to acquire the wavelet coefficients encompassed within the 1P frequency range of the turbine's rotor shaft. From these coefficients, several statistical indices are tabulated into a six-dimensional feature space. Next, Principle Component Analysis (PCA) is employed on the resulting feature space for dimensionality reduction, and then the application of a K-Nearest Neighbor (KNN) machine learning algorithm is utilized for fault detection and severity classification. The effectiveness of the proposed framework is validated using a high-fidelity MCT numerical simulation platform, where results demonstrate that the presence of a pitch imbalance fault can be accurately detected 100% of the time and correctly classified based upon severity more than 97% of the time.

42 ENGINEERING↗
DOE OSTI2022

Trajectory Ensemble Methods Provide Single-Molecule Statistics for Quantum Dynamical Systems

The emergence of experiments capable of probing quantum dynamics at the single-molecule level requires the development of new theoretical tools capable of simulating and analyzing these dynamics beyond an ensemble-averaged description. In this article, we present an efficient method for sampling and simulating the dynamics of the individual quantum systems that make up an ensemble and apply it to study the nonequilibrium dynamics of the ubiquitous spin-boson model. We generate an ensemble of single-system trajectories, and we analyze this trajectory ensemble using tools from classical statistical mechanics. Our results demonstrate that the dynamics of quantum coherence is highly heterogeneous at the single-system level due to variations in the initial bath configuration, which significantly affects the transient exchange of coherence between the system and its bath. Here, we observe that single systems tend to retain coherence over time scales longer than that of the ensemble. We also compute a novel thermodynamic entanglement entropy that quantifies a thermodynamic driving force favoring system–bath entanglement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

A neural network for determination of latent dimensionality in Nonnegative Matrix Factorization

Non-negative Matrix Factorization (NMF) has proven to be a powerful unsupervised learning method for uncovering hidden features in complex and noisy datasets with applications in data mining, text recognition, dimension reduction, face recognition, anomaly detection, blind source separation, and many other fields. An important input for NMF is the latent dimensionality of the data, that is, the number of hidden features, K, present in the explored dataset. Unfortunately, and this quantity is rarely known a priori. The existing methods for determining latent dimensionality, such as Automatic Relevance Determination (ARD), are mostly heuristic and utilize different characteristics to estimate the number of hidden features. However, all of them require human presence to make a final determination of K. Here we utilize a supervised machine learning approach in combination with a recent method for model determination, called NMFk, to determine the number of hidden features automatically. NMFk performs a set of NMF simulations on an ensemble of matrices, obtained by bootstrapping the initial dataset, and estimates which K produces stable groups of latent features that reconstruct the initial dataset well. We then train a Multi-Layter Perceptron (MLP) classifier network to determine the correct number of latent features utilizing the statistics and characteristics of the NMF solution, obtained from NMFk. In order to train the MLP classifier, a training set of 58,660 matrices with predetermined latent features were factorized with NMFk. The MLP classifier in conjunction with NMFk maintains a greater than 95% success rate when applied to a held out test set. Additionally, when applied to two well-known benchmark datasets, the swimmer and MIT face data, NMFk/MLP correctly recovers the established number of hidden features. Finally, we compare the accuracy of our method to the ARD, AIC and Stability-based methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Coincident learning for unsupervised anomaly detection of scientific instruments

Abstract Anomaly detection is an important task for complex scientific experiments and other complex systems (e.g. industrial facilities, manufacturing), where failures in a sub-system can lead to lost data, poor performance, or even damage to components. While scientific facilities generate a wealth of data, labeled anomalies may be rare (or even nonexistent), and expensive to acquire. Unsupervised approaches are therefore common and typically search for anomalies either by distance or density of examples in the input feature space (or some associated low-dimensional representation). This paper presents a novel approach called coincident learning for anomaly detection (CoAD), which is specifically designed for multi-modal tasks and identifies anomalies based on coincident behavior across two different slices of the feature space. We define an unsupervised metric, F ^ β , out of analogy to the supervised classification F β statistic. CoAD uses F ^ β to train an anomaly detection algorithm on unlabeled data , based on the expectation that anomalous behavior in one feature slice is coincident with anomalous behavior in the other. The method is illustrated using a synthetic outlier data set and a MNIST-based image data set, and is compared to prior state-of-the-art on two real-world tasks: a metal milling data set and our motivating task of identifying RF station anomalies in a particle accelerator.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Seeing through noise in power laws

Despite widespread claims of power laws across the natural and social sciences, evidence in data is often equivocal. Modern data and statistical methods reject even classic power laws such as Pareto’s law of wealth and the Gutenberg–Richter law for earthquake magnitudes. We show that the maximum-likelihood estimators and Kolmogorov–Smirnov (K-S) statistics in widespread use are unexpectedly sensitive to ubiquitous errors in data such as measurement noise, quantization noise, heaping and censorship of small values. This sensitivity causes spurious rejection of power laws and biases parameter estimates even in arbitrarily large samples, which explains inconsistencies between theory and data. We show that logarithmic binning by powers of λ > 1 attenuates these errors in a manner analogous to noise averaging in normal statistics and that λ thereby tunes a trade-off between accuracy and precision in estimation. Binning also removes potentially misleading within-scale information while preserving information about the shape of a distribution over powers of λ, and we show that some amount of binning can improve sensitivity and specificity of K-S tests without any cost, while more extreme binning tunes a trade-off between sensitivity and specificity. We therefore advocate logarithmic binning as a simple essential step in power-law inference.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

Whisper Use of Nuclear Data Covariances [Slides]

Whisper is statistical analysis code using sensitivity/uncertainty-based methods to determine baseline upper subcritical limit (USL) for nuclear criticality safety. Features of Whisper 1.1 include: GLLS method implemented to compute adjusted covariance based on current benchmark suite (1,100+ ICSBEP models), BLO “low-fidelity” covariance data used (44 energy groups), adjusted covariance is pre-computed and saved, and adjusted cross sections are NOT computed. Potential future efforts include: an extension to include angular distributions in benchmark selection and in GLLS adjustment, a move toward more modern covariance data (ENDF/B-VIII.0) and different group structure, and compute and store adjusted cross sections (trivial).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Large-Eddy Simulation of Flow Over Boeing Gaussian Bump Using Multiagent Reinforcement Learning Wall Model: Preprint

We develop a wall model for large-eddy simulation (LES) that takes into account various pressure-gradient effects using multi-agent reinforcement learning. The model is trained using low-Reynolds-number flow over periodic hills with agents distributed on the wall at various computational grid points. It utilizes a wall eddy-viscosity formulation as the boundary condition to apply the modeled wall shear stress. Each agent receives states based on local instantaneous flow quantities at an off-wall location, computes a reward based on the estimated wall-shear stress, and provides an action to update the wall eddy viscosity at each time step. The trained wall model is validated in wall-modeled LES of flow over periodic hills at higher Reynolds numbers, and the results show the effectiveness of the model on flow with pressure gradients. The analysis of the trained model indicates that the model is capable of distinguishing between the various pressure gradient regimes present in the flow. To further assess the robustness of the developed wall model, simulations of flow over the Boeing Gaussian bump are conducted at a Reynolds number of 2 x 10^6, based on the free-stream velocity and the bump width. The results of mean skin friction and pressure on the bump surface, as well as the velocity statistics of the flow field, are compared to those obtained from equilibrium wall model (EQWM) simulations and published experimental data sets. The developed wall model is found to successfully capture the acceleration and deceleration of the turbulent boundary layer on the bump surface, providing better predictions of skin friction near the bump peak and exhibiting comparable performance to the EQWM with respect to the wall pressure and velocity field. We also conclude that the subgrid-scale model is crucial to the accurate prediction of the flow field, in particular the prediction of separation.

boundary layer↗
DOE OSTI2023

How is statistical thinking useful for evaluating foundation models?

Good’s statement appears to be rather prescient – while humanity has marched on through to the 21st century, modern artificial intelligence (AI), driven by a menagerie of immense deep-neural-network architectures aided with parallel computation, seems positioned to change life as we know it. It would be an understatement to say that the world has been captivated by AI. Recent engineering feats, such as autonomous vehicles and generative AI, have gripped the public sphere, and AI is poised to disrupt a host of industries – including software, pharmaceuticals, healthcare, manufacturing, entertainment, and a slew of others; indeed, one is hard pressed to find any industry that does not claim to bear an impact from the so-called AI revolution.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2019

Scenario Complexity for Unmanned Aircraft System Traffic

This work introduces an approach to estimate the complexity of a low-altitude air traffic scenario involving multiple UASs using mathematical programming. Given a set of multi-point UAS flight trajectories, vehicle dynamics, and a conflict resolution algorithm, an abstract model is developed such that it can be solved quickly using a mathematical programming optimization software without running high-fidelity simulations that can be computationally expensive and may not suit real-time apA quick and accurate assessment of complexity for a given traffic scenario can help plan and schedule flights to alleviate traffic bottleneck and mitigate operation risks, especially for unmanned aerial system traffic management where high traffic density or complexity is expected. This work introduces a traffic scenario complexity metric that was constructed based on the number of potential conflicts weighted by the conflict resolution cost associated. The cost associated with a conflict is calculated based on the corresponding conflict resolution maneuvers. To obtain the conflict resolution maneuvers, a MILP-based optimization was formulated with the vehicle model and conflict management parameters incorporated. To evaluate the complexity metrics, an approach of using measurements from high-fidelity simulations was proposed. The scenario complexity measurements for 920 random-generated scenarios were obtained through high-fidelity simulations and treated as the ground truth. Two statistics methods: Pearson and Alternative Conditional Expectations were applied for analysis. The results showed that the number of flights has low correlation with the scenario complexity according to the correlation coefficients calculated by both methods. The Alternative Conditional Expectations method shows that the proposed scenario complexity metric has better correlation with the ground truth than the number of potential conflicts.plications. In the abstract model, each vehicle is represented by a time-varied vector associated with position, speed, and heading information. The total extra distance that aircraft need to divert from their original routes to avoid collisions is computed and used to setup a quadratic programming formula. The metrics including the number of conflicts and extra distances travelled by all vehicles are then utilized to estimate the complexity of a given UAS flight scenario. Results and verification against high-fidelity simulations will be provided in the final draft.

traffic complexity↗
DOE OSTI2020

Biclique: an R package for maximal biclique enumeration in bipartite graphs

Bipartite graphs are widely used to model relationships between pairs of heterogeneous data types. Maximal bicliques are foundational structures in such graphs, and their enumeration is an important task in systems biology, epidemiology and many other problem domains. Thus, there is a need for an efficient, general purpose, publicly available tool to enumerate maximal bicliques in bipartite graphs. The statistical programming language R is a logical choice for such a tool, but until now no R package has existed for this purpose. Our objective is to provide such a package, so that the research community can more easily perform this computationally demanding task. Biclique is an R package that takes as input a bipartite graph and produces a listing of all maximal bicliques in this graph. Input and output formats are straightforward, with examples provided both in this paper and in the package documentation. Biclique employs a state-of-the-art algorithm previously developed for basic research in functional genomics.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Enhancing segmentation fairness through curriculum learning and progressive loss: a centralized and federated perspective on radiograph analysis

Bias in medical image segmentation can lead to unequal performance across demographic subgroups, raising concerns about fairness and reliability in clinical AI systems. While deep learning models have achieved high segmentation accuracy, ensuring equitable performance across race and gender remains a significant challenge, particularly in privacy-sensitive healthcare environments. This study investigates fairness-aware medical image segmentation for hip and knee radiographs using deep learning models evaluated in both centralized and Federated Learning (FL) settings. We introduce Curriculum Learning (CL) strategies and Progressive Loss (PL) functions to regulate sample difficulty during training. In addition, we propose two novel fairness-oriented federated learning algorithms, Federated Intersection over Union (FedIoU) and Federated Intersection over Union with Outlier Analysis (FedIoUoutlier). Experiments are conducted using multiple segmentation backbones and simulated multi-site data partitions derived from the Osteoarthritis Initiative dataset. Model performance is evaluated using Intersection over Union (IoU), IoU standard deviation, Skewed Error Ratio (SER), and Min-Max Disparity across race and gender subgroups. Statistical significance was verified using paired t-tests to compare per-sample IoU performance against baseline configurations. Across both hip and knee segmentation tasks, curriculum learning and progressive loss strategies consistently improved segmentation accuracy and reduced demographic performance disparities in centralized training. In federated settings, fairness-aware aggregation further enhanced performance. Notably, FedIoUoutlier combined with balanced curriculum learning and tiered progressive loss achieved the highest mean IoU while yielding the lowest SER and Min-Max Disparity, indicating improved fairness without sacrificing accuracy. In several configurations, federated models matched or exceeded the performance of optimized centralized models, with statistically significant improvements in per-sample IoU over baseline configurations. The results demonstrate that structured training strategies and fairness-aware federated aggregation can jointly improve accuracy, stability, and demographic fairness in medical image segmentation. By integrating curriculum learning, progressive loss, and novel FL algorithms, this work provides a practical pathway toward equitable and privacy-preserving AI systems for medical imaging.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Microstructural Topology as a Prescriptor for Quantum Coherence: Towards A Unified Framework for Decoherence in Superconducting Qubits

In superconducting quantum circuits, decoherence improvements are frequently obtained through process interventions that simultaneously modify surface chemistry, microstructural topology, and device geometry, leaving mechanistic attribution structurally underdetermined. Predictive materials engineering requires measurable structural statistics to be separated from geometry-dependent coupling coefficients into independently testable factors. We introduce the concept of classical and quantum microstructure. In that context, we formulate a channel-wise separable framework for decoherence in superconducting transmon qubits in which each loss channel is described by a reduced prescriptor. Here, a channel-specific microstructural state variable is determined independently of device geometry, and a geometry-dependent coupling functional is computable from field solutions without reference to surface chemistry. We derive this product form from a spatially resolved kernel representation and establish a perturbative separability criterion that defines the regime where independent variation of the variables is valid. The framework specifies five prescriptor classes for dominant loss pathways in transmon-class devices. Falsifiability is operationalized through a pre-committed 2x2 experimental protocol in which the variables must satisfy independent ratio checks within propagated uncertainty. A Minimum-Dataset Specification standardizes reporting for cross-laboratory inference. Part I establishes the conceptual and mathematical architecture; coordinated experimental validation is reserved for Part II.

Dravid, Vinayak P. [Northwestern U.]↗
DOE OSTI2021

GMS Station SOH Monitoring Configuration Guide (V.1.2)

The GMS Station State-of-Health (SOH) monitoring capability provides the system controller the ability to view current SOH values and calculated statistics for stations and channels, view trend plots of SOH values, be notified when station SOH status changes, and acknowledge or quiet notifications while the station issues are being investigated. The SOH monitoring capability includes components to acquire CD 1.1 protocol station data, extract SOH information from the raw data packets, process the raw SOH information for display, store the SOH information, and display the SOH information in an interactive display. All these components use system and processing configuration to provide the system controller mission-relevant information about station health. This document is a guide to setting the processing configuration for GMS SOH monitoring.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Small angle scattering of diblock copolymers profiled by machine learning

We outline a machine learning strategy for quantitively determining the conformation of AB-type diblock copolymers with excluded volume effects using small angle scattering. Complemented by computer simulations, a correlation matrix connecting conformations of different copolymers according to their scattering features is established on the mathematical framework of a Gaussian process, a multivariate extension of the familiar univariate Gaussian distribution. We show that the relevant conformational characteristics of copolymers can be probabilistically inferred from their coherent scattering cross sections without any restriction imposed by model assumptions. This work not only facilitates the quantitative structural analysis of copolymer solutions but also provides the reliable benchmarking for the related theoretical development of scattering functions.

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

Point Adversarial Self-Mining: A Simple Method for Facial Expression Recognition

In this article, we propose a simple yet effective approach, called point adversarial self mining (PASM), to improve the recognition accuracy in facial expression recognition (FER). Unlike previous works focusing on designing specific architectures or loss functions to solve this problem, PASM boosts the network capability by simulating human learning processes: providing updated learning materials and guidance from more capable teachers. Specifically, to generate new learning materials, PASM leverages a point adversarial attack method and a trained teacher network to locate the most informative position related to the target task, generating harder learning samples to refine the network. The searched position is highly adaptive since it considers both the statistical information of each sample and the teacher network capability. Other than being provided new learning materials, the student network also receives guidance from the teacher network. After the student network finishes training, the student network changes its role and acts as a teacher, generating new learning materials and providing stronger guidance to train a better student network. Here, the adaptive learning materials generation and teacher/student update can be conducted more than one time, improving the network capability iteratively. Extensive experimental results validate the efficacy of our method over the existing state of the arts for FER.

97 MATHEMATICS AND COMPUTING↗