Identifying flow defects in amorphous alloys using machine learning outlier detection methods
Not provided.
Materials Science↗
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Detection of Outliers in LiDAR Data Acquired by Multiple Platforms over Sorghum and Maize
High-resolution point cloud data acquired with a laser scanner from any platform contain random noise and outliers. Therefore, outlier detection in LiDAR data is often necessary prior to analysis. Applications in agriculture are particularly challenging, as there is typically no prior knowledge of the statistical distribution of points, plant complexity, and local point densities, which are crop-dependent. The goals of this study were first to investigate approaches to minimize the impact of outliers on LiDAR acquired over agricultural row crops, and specifically for sorghum and maize breeding experiments, by an unmanned aerial vehicle (UAV) and a wheel-based ground platform; second, to evaluate the impact of existing outliers in the datasets on leaf area index (LAI) prediction using LiDAR data. Two methods were investigated to detect and remove the outliers from the plant datasets. The first was based on surface fitting to noisy point cloud data via normal and curvature estimation in a local neighborhood. The second utilized the PointCleanNet deep learning framework. Both methods were applied to individual plants and field-based datasets. To evaluate the method, an F-score was calculated for synthetic data in the controlled conditions, and LAI, the variable being predicted, was computed both before and after outlier removal for both scenarios. Results indicate that the deep learning method for outlier detection is more robust than the geometric approach to changes in point densities, level of noise, and shapes. The prediction of LAI was also improved for the wheel-based vehicle data based on the coefficient of determination (R2) and the root mean squared error (RMSE) of the residuals before and after the removal of outliers.
36 MATERIALS SCIENCE↗
Assessment of Outliers in Alloy Datasets Using Unsupervised Techniques
We report advancements in data analytics techniques have enabled complex, disparate datasets to be leveraged for alloy design. Identifying outliers in a dataset can reduce noise, identify erroneous and/or anomalous records, prevent overfitting, and improve model assessment and optimization. In this work, two alloy datasets (9-12% Cr ferritic martensitic steels, and austenitic stainless steels) have been assessed for outliers using unsupervised techniques and supplemented with domain knowledge. Principal component analysis and k-means clustering were applied to the data, and points were assessed as outliers based on their distance away from other points in the cluster and from other points in the dataset. The outlier characteristics were investigated to determine both cluster-specific and overall trends in the properties of the outlier points. The approach demonstrated here is extensible to other alloy datasets for outlier identification and evaluation to improve the reliability of machine learning and modeling predictions for advanced alloy design.
36 MATERIALS SCIENCE↗
Analysis of Inlier and Outlier Compounds with Respect to Artificial Neural Network Cetane Number Prediction Accuracy
Artificial neural networks (ANNs) are exceptional at forming non-linear correlations between multivariate input and target variables; however, they are often seen as a “black box” approach, since how ANNs form these correlations is somewhat ambiguous. Furthermore, the process underlying how ANNs learn from inlier and outlier samples within the input dataset is not fully understood. Intuitively, it is expected that training ANNs with inlier samples will increase prediction accuracy and training with outlier samples will reduce prediction accuracy; though, in practice, this is not always true. The present work identifies and analyzes inliers and outliers of existing experimental cetane number (CN) data encompassing a variety of compounds and compound groups. It also investigates how ANNs trained to predict CN perform with and without outliers included in the training data, and whether a relationship exists between inliers/outliers and ANN prediction accuracy across the whole dataset and for individual samples. Additionally, individual outlier compounds are analyzed, highlighting how they structurally differ from inlier compounds.
09 BIOMASS FUELS↗
pyFLANK, a graph neural network based null distribution inference model for F ST outlier detection
Detecting genomic regions under selection is essential for understanding how populations adapt to different environments, yet it remains challenging due to the confounding effects of demographic history and linkage disequilibrium (LD). Fixation index (F ST ) is a widely used statistic to identify genomic regions under adaptation. However, identifying genes under selection by defining F ST outliers often remains challenging, owing to confounding effects of underlying demographic history. Traditional methods assume independence among loci and rely on simple demographic models, while newer models perform much better but are computationally expensive and not easily scalable. Here, we present pyFLANK, an open-source and automated Python implementation which detects F ST outliers using a null distribution inferred from quasi-independent loci. Our tool integrates three approaches to identify loci obeying a null distribution: graph neural network (GNN) inference, linkage disequilibrium (LD)-based inference, and user-defined input. Because pyFLANK uses GNN-based inference of quasi-independent loci, it yields a more accurate null model with less need for user parameter input. In simulation experiments, pyFLANK achieved lower false positive rates than current methods while maintaining comparable detection power, indicating that its refined null model better distinguishes true adaptive loci from background variation. The GNN-based model, in particular, detected additional loci associated with phenotypic variance that were not identified by existing methods. Assessments of simulation and real data from different species demonstrate that pyFLANK achieves lower false positive rates compared with other commonly used F ST outlier detectors, while maintaining comparable detection power and excellent computational performance, providing a robust and user-friendly tool for identifying loci under divergent selection. It extends existing F ST outlier frameworks by incorporating explicit LD-aware strategies for null model calibration. The method is intended as a practical and scalable complement to existing genome scan approaches.
FST↗
Photo-z outlier self-calibration in weak lensing surveys
Calibrating photometric redshift errors in weak lensing surveys with external data is extremely challenging. In this work, we show that both Gaussian and outlier photo-z parameters can be self-calibrated from the data alone. This comes at no cost for the neutrino masses, curvature and dark energy equation of state w0, but with a 65% degradation when both w0 and wa are varied. We perform a realistic forecast for the Vera Rubin Observatory (VRO) Legacy Survey of Space and Time (LSST) 3× 2 analysis, combining cosmic shear, projected galaxy clustering and galaxy - galaxy lensing. We confirm the importance of marginalizing over photo-z outliers. We examine a subset of internal cross-correlations, dubbed "null correlations", which are usually ignored in 3× 2 analyses. Despite contributing only ~ 10% of the total signal-to-noise, these null correlations improve the constraints on photo-z parameters by up to an order of magnitude. Using the same galaxy sample as sources and lenses dramatically improves the photo-z uncertainties too. Together, these methods add robustness to any claim of detected new Physics, and reduce the statistical errors on cosmology by 15% and 10% respectively. Finally, including CMB lensing from an experiment like Simons Observatory or CMB-S4 improves the cosmological and photo-z posterior constraints by about 10%, and further improves the robustness to systematics. To give intuition on the Fisher forecasts, we examine in detail several toy models that explain the origin of the photo-z self-calibration. Our Fisher code LaSSI (Large-Scale Structure Information), which includes the effect of Gaussian and outlier photo-z, shear multiplicative bias, linear galaxy bias, and extensions to LCDM, is publicly available at \href{https://github.com/EmmanuelSchaan/LaSSI}{https://github.com/EmmanuelSchaan/LaSSI}.
79 ASTRONOMY AND ASTROPHYSICS↗
Identifying Outliers in AI-based Image Compression
Image compression using artificial intelligence (AI) is becoming increasingly prevalent across various fields, including scientific research. Scientific instruments can generate hundreds of images per second, and effectively compressing these images with high compression ratios is crucial for facilitating scientific discoveries. However, automatically detecting outlier cases, where compression may not have succeeded or where interesting scientific phenomena are present, poses a significant challenge. To address this, we have developed a methodology based on unsupervised machine learning techniques for detecting outlier compressed images. This methodology utilizes metrics such as peak signal-to-noise ratio (PSNR), structural similarity index measure (SSIM), structural texture similarity index measure (STSIM), and deep image and structural texture similarity index (DISTS). We have evaluated our methodology on several unlabeled datasets, including microscopy and x-ray images, and have successfully identified multiple outlier images using our proposed approach. Furthermore, our approach has enabled us to identify image semantics that are valuable for post-experiment analysis by scientists.
Data Analysis↗
Outlier classification using autoencoders: application for fluctuation driven flows in fusion plasmas
Understanding the statistics of fluctuation driven flows in the boundary layer of magnetically confined plasmas is desired to accurately model the lifetime of the vacuum vessel components. Mirror Langmuir probes (MLPs) are a novel diagnostic that uniquely allow us to sample the plasma parameters on a time scale shorter than the characteristic time scale of their fluctuations. Sudden large-amplitude fluctuations in the plasma degrade the precision and accuracy of the plasma parameters reported by MLPs for cases in which the probe bias range is of insufficient amplitude. While some data samples can readily be classified as valid and invalid, we find that such a classification may be ambiguous for up to 40% of data sampled for the plasma parameters and bias voltages considered in this study. In this contribution, we employ an autoencoder (AE) to learn a low-dimensional representation of valid data samples. By definition, the coordinates in this space are the features that mostly characterize valid data. Ambiguous data samples are classified in this space using standard classifiers for vectorial data. In this way, we avoid defining complicated threshold rules to identify outliers, which require strong assumptions and introduce biases in the analysis. By removing the outliers that are identified in the latent low-dimensional space of the AE, we find that the average conductive and convective radial heat fluxes are between approximately 5% and 15% lower as when removing outliers identified by threshold values. For contributions to the radial heat flux due to triple correlations, the difference is up to 40%.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
SubTSBR to tackle high noise and outliers for data-driven discovery of differential equations
Data-driven discovery of differential equations has been an emerging research topic. We propose a novel algorithm subsampling-based threshold sparse Bayesian regression (SubTSBR) to tackle high noise and outliers. The subsampling technique is used for improving the accuracy of the Bayesian learning algorithm. It has two parameters: subsampling size and the number of subsamples. When the subsampling size increases with fixed total sample size, the accuracy of our algorithm goes up and then down. When the number of subsamples increases, the accuracy of our algorithm keeps going up. We demonstrate how to use our algorithm step by step and compare our algorithm with threshold sparse Bayesian regression (TSBR) for the discovery of differential equations. We show that our algorithm produces better results. We also discuss the merits of discovering differential equations from data and demonstrate how to discover models with random initial and boundary condition as well as models with bifurcations. The numerical examples are: (1) predator-prey model with noise, (2) shallow water equations with outliers, (3) heat diffusion with random initial and boundary condition, and (4) fish-harvesting problem with bifurcations.
97 MATHEMATICS AND COMPUTING↗
Data-Driven Event Detection of Power Systems Based on Unequal-Interval Reduction of PMU Data and Local Outlier Factor
With the deployment of phasor measurement units (PMU) and wide area measurement system (WAMS), it is feasible to have an insight into the events occurred in power systems based on measured data. Thus, a novel data-driven algorithm based on local outlier factor (LOF) is proposed in this work to detect and locate events in power systems using reduced PMU data. First, the unequal-interval reduction method is presented to reduce the scale of PMU data in sub-stations and reconstruct it in master station of WAMS, which can relieve the burden of communication systems. Then, principle component analysis (PCA)-based similarity search method is proposed to measure the differences of operation state between any two buses. Next, LOF is presented to detect the abnormal events in power systems, and employed to determine the region of the event source. Finally, six cases from the Western electricity coordinating council (WECC) 179-bus power system, a case from the South China power system (SCPS), and a case from the Guangdong power system (GDPS) are utilized to demonstrate the effectiveness of the proposed algorithm. Overall, the results show that proposed algorithm is effective and can be applied to event detection, event location, and online monitoring, which can enhance the situation awareness ability of power system operators.
32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
ORCA: Outlier detection and Robust Clustering for Attributed graphs
Here, a framework is proposed to simultaneously cluster objects and detect anomalies in attributed graph data. Our objective function along with the carefully constructed constraints promotes interpretability of both the clustering and anomaly detection components, as well as scalability of our method. In addition, we developed an algorithm called Outlier detection and Robust Clustering for Attributed graphs (ORCA) within this framework. ORCA is fast and convergent under mild conditions, produces high quality clustering results, and discovers anomalies that can be mapped back naturally to the features of the input data. The efficacy and efficiency of ORCA is demonstrated on real world datasets against multiple state-of-the-art techniques.
97 MATHEMATICS AND COMPUTING↗
Pulse: An Outlier Sensitive Downsampling Algorithm For Timeseries Data
Pulse is a downsampling algorithm for timeseries data. Frequently datasets become so large that visualization tools and web browsers cannot effectively render graphics due to memory constraints. Downsampling algorithms are commonly applied to minimize the quantity of data required to visualize important features or trends in the data, but some datasets are composed by distinct enough features and trends that most existing downsampling algorithms fail to preserve them. Pule was developed to downsample timeseries data for galvanostatic stack test data at the Idaho National Laboratory. These datasets were composed by approximately 4 million records, most of them being extremely uniform. However, during relatively brief time periods when the stack test changes state, for example when the test article is powered on, or a load is added, the data produce sparse asymptotes. No existing downsampling algorithm was capable of preserving the sparse asymptotes in electrolysis stack test data. Instead, we develop a downsampling algorithm that preserves important outliers in data, and otherwise aggressively downsamples uniform data. The algorithm has applications in other domains like seismology, in the measurement of earthquakes, or astronomy, in the measurement of quasars or transit photometry.
Woodruff, Nathan [Idaho National Laboratory (INL),↗
Visualisation and outlier detection for probability density function ensembles
Abstract Exploratory data analysis (EDA) for functional data—data objects where observations are entire functions—is a difficult problem that has seen significant attention in recent literature. This surge in interest is motivated by the ubiquitous nature of functional data, which are prevalent in applications across fields such as meteorology, biology, medicine and engineering. Empirical probability density functions (PDFs) can be viewed as constrained functional data objects that must integrate to one and be nonnegative. They show up in contexts such as yearly income distributions, zooplankton size structure in oceanography and in connectivity patterns in the brain, among others. While PDF data are certainly common in modern research, little attention has been given to EDA specifically for PDFs. In this paper, we extend several methods for EDA on functional data for PDFs and compare them on simulated data that exhibit different types of variation, designed to mimic that seen in real‐world applications. We then use our new methods to perform EDA on the breakthrough curves observed in gas transport simulations for underground fracture networks.
97 MATHEMATICS AND COMPUTING↗
The minimal structure for iodotyrosine deiodinase function is defined by an outlier protein from the thermophilic bacterium Thermotoga neapolitana
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Model-free estimation of completeness, uncertainties, and outliers in atomistic machine learning using information theory
Abstract An accurate description of information is relevant for a range of problems in atomistic machine learning (ML), such as crafting training sets, performing uncertainty quantification (UQ), or extracting physical insights from large datasets. However, atomistic ML often relies on unsupervised learning or model predictions to analyze information contents from simulation or training data. Here, we introduce a theoretical framework that provides a rigorous, model-free tool to quantify information contents in atomistic simulations. We demonstrate that the information entropy of a distribution of atom-centered environments explains known heuristics in ML potential developments, from training set sizes to dataset optimality. Using this tool, we propose a model-free UQ method that reliably predicts epistemic uncertainty and detects out-of-distribution samples, including rare events in systems such as nucleation. This method provides a general tool for data-driven atomistic modeling and combines efforts in ML, simulations, and physical explainability.
36 MATERIALS SCIENCE↗
Robust estimation and outlier detection for varying-coefficient models via penalized regression
Not provided.
Mathematics↗
A simple data-driven level finding method of many-electron atoms and heavy nuclei based on statistical outlier detection
Here, we report a simple and pure data-driven method to find new energy levels of quantum many-body systems only from observed line wavelengths. In our method, all the possible combinations are computed from known energy levels and wavelengths of unidentified lines. As each excited state exhibits many transition lines to different lower levels, the true levels should be reconstructed coincidentally from many level-line combinations, while the wrong combinations distribute randomly. Such a coincidence can be easily detected statistically. We demonstrate this statistical method by finding new levels for various atomic and nuclear systems from unidentified line lists available online.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Machine Learning for analysis of speckle dynamics: quantification and outlier detection
Not Available
Konstantinova, Tatiana (ORCID:0000000197364246)↗