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At least 253 records · Page 14

Bridging the gap between experiments and simulations using machine learning

The physics of inertial confinement fusion is rich and complex. Simulation codes that are used to design experiments are computationally expensive and lack the predictive capability required for extensive parameter exploration in search of a high-performing design for laser direct drive. In this work we use deep learning to build a fast emulator of experiments. To facilitate the development of the deep-learning model, an autoencoder is used to reduce the dimensionality of the input space. Two deep learning models are developed. One model is trained on a vast array of simulation data and is subsequently calibrated to expensive and limited experimental data using a technique known as “transfer learning.” The other model is trained on a statistical model and is subsequently calibrated using experimental data. A comparative study of the two predictive models is carried out. The models potentially reproduce key experimental observables with high accuracy and unprecedented inference times relative to those achieved with simulation codes. These models facilitate rapid exploration of a high dimensional input parameter space.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Learning Extended Finite State Machines

We present an active learning algorithm for inferring extended finite state machines (EFSM)s, combining data flow and control behavior. Key to our learning technique is a novel learning model based on so-called tree queries. The learning algorithm uses the tree queries to infer symbolic data constraints on parameters, e.g., sequence numbers, time stamps, identifiers, or even simple arithmetic. We describe sufficient conditions for the properties that the symbolic constraints provided by a tree query in general must have to be usable in our learning model. We have evaluated our algorithm in a black-box scenario, where tree queries are realized through (black-box) testing. Our case studies include connection establishment in TCP and a priority queue from the Java Class Library.

Register Automata↗

Variance Decomposition of MEDLI2 Reconstructed Heating Using Neural Networks

The Mars Entry, Descent, and Landing Instrumentation (MEDLI2) sensor suite collected data during entry of the Mars 2020 Perseverance rover into Mars’ atmosphere. An inverse estimation of the backshell and heatshield surface aeroheating was performed, using the data from the MEDLI2 Instrumented Sensor Plugs, a network of thermocouples embedded within the thermal protection system across the aeroshell. Monte Carlo analysis was conducted to assess the sensitivity of the surface heat rate, temperature, and heat load to uncertainties in thermocouple depth and material properties. In this paper, a variance decomposition method using Sobol indices was employed to understand the relative contributions of each uncertainty parameter. Performing this analysis using results from the inverse analysis tool FIAT_Opt was found to require incredibly high computation time, and thus machine learning models were trained and evaluated as a surrogate model for FIAT_Opt. This paper demonstrates that machine learning models can be an efficient, accurate alternative to state-of-the-art inverse analysis tools like FIAT_Opt, especially for computationally-expensive processes. Using these models, the sensitivity analysis showed that uncertainties in heat capacity and thermal conductivity were the main drivers for the overall uncertainty in peak reconstructed heating and heat load.

H S Alpert↗

Symbolic diagnostics to interpret and analyze neural network models

Embedded machine-learned models (EMLMs) have the promise to improve the predictive accuracy of engineering simulators in environments of national interest. EMLMs often comprise complex input-output maps (e.g., neural networks), which make them unamenable to rigorous analysis and generally difficult to interpret. In the face of decades of theory, this lack of interpretability is a significant barrier to building confidence in these models. This work outlines an approach to interpret EMLMs using sparse polynomial regression for comparison with theoretical understanding. To do so, we build on the concept of Locally Interpretable Model-agnostic Explanations (LIME) using physics-informed clustering, prototype selection, and library construction. While general, we demonstrate our method on tensor-basis neural networks used in Reynolds-Averaged Navier-Stokes simulations of hypersonic fluid flows. Results are presented for a simulated toy model and for direct numerical simulations (DNS) of turbulent flows over a flat plate.

97 MATHEMATICS AND COMPUTING↗

Dynamics and lipid membrane coupling of the RAS-RAF complex revealed via multiscale simulations

To gain molecular and mechanistic insights into initiation of the RAS-RAF signaling cascade, we developed and used a combination of multiscale simulation and experimental approaches. The influence and impact of the membrane on RAS and RAF proteins is a factor we are just beginning to understand and appreciate in more detail. Molecular simulation is an ideal methodology to further study this complicated relationship between the membrane and associated proteins. Our previous work using Multiscale Machine-learned Modeling Infrastructure investigated different lipid compositions solely around the KRAS4b protein and the interplay between protein behavior and these membrane environments. Multiscale Machine-learned Modeling Infrastructure uses machine learning to couple adjacent simulation scales and has been efficiently scaled across some of the world’s largest high-performance computers. Recently, we have expanded this multiresolution framework to include the all-atom simulation scale and to incorporate the RAF RBDCRD domains. Here, we present the overall analysis results from this new simulation campaign comprising a mixture of RAS and RAF RBDCRD proteins. Approximately 35,000 coarse-grained and 10,000 all-atom molecular dynamics simulations were completed, sampled from a variety of protein/lipid composition configurations that were generated from a micron-scale continuum simulation containing hundreds of copies of the proteins. Our studies suggest that orientations of the RAS-RBDCRD complex on the membrane occupy distinct configurational states, and the spatial patterns of lipid arrangements around these different protein states are unique to each state. The extent and size of lipid “fingerprints” imposed on the membrane by the RAS-RBDCRD protein complex are significantly larger than observed for just the RAS protein on its own. These protein complexes strongly associate, but we do not observe statistically significant preferred protein-protein orientations. These observations indicate that spatial colocalization of RAS-RBDCRD proteins in the same vicinity may be assisted by specific membrane environments, acting to increase the probability of signaling complex formation.

Carpenter, Timothy S. [Lawrence Livermore National↗

Aspen Open Jets: unlocking LHC data for foundation models in particle physics

Foundation models are deep learning models pre-trained on large amounts of data which are capable of generalizing to multiple datasets and/or downstream tasks. This work demonstrates how data collected by the CMS experiment at the Large Hadron Collider can be useful in pre-training foundation models for HEP. Specifically, we introduce the AspenOpenJets (AOJs) dataset, consisting of approximately 178 M high p T jets derived from CMS 2016 Open Data. We show how pre-training the OmniJet-α foundation model on AOJs improves performance on generative tasks with significant domain shift: generating boosted top and QCD jets from the simulated JetClass dataset. In addition to demonstrating the power of pre-training of a jet-based foundation model on actual proton–proton collision data, we provide the ML-ready derived AOJs dataset for further public use.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

A human-in-the-loop explanation framework for morphologically transparent AI predictions from whole-slide images

Deep learning models enable the prediction of clinical endpoints from whole-slide images (WSIs), but many such models function as “black boxes”, lacking transparency about whether and which histomorphological patterns drive their predictions, hindering interpretability and clinical adoption. Here we propose a human-in-the-loop explanation framework, MorphoXAI, which provides both local and global interpretability for deep learning models by incorporating human-expert interpretations. At the global level, it reveals the histomorphological patterns on which the model consistently relies to distinguish between classes of WSIs, as well as the patterns associated with confusion between classes. At the local level, it indicates which of these patterns are used in the prediction of an individual WSI and which regions within the slide correspond to such patterns. We validated our method across multiple deep learning–based WSI analysis tasks spanning different tissue types. The results show that our framework generates explanations that accurately reflect the histomorphology underlying the model’s predictions at both global and local levels. For interpretability and clinical utility in diagnostic contexts, human evaluation results showed that our explanations were easy to interpret, rich in diagnostic features, and directly helpful for diagnostic decision-making, thereby enhancing pathologist-AI collaboration. Our work highlights that unifying global and local explanations and grounding them in expert-interpreted morphology enhances the interpretability and verifiability of deep learning models, thereby facilitating the transparent deployment of such models in clinical practice.

Lou, Peiliang↗

Generative AI models for learning flow maps of stochastic dynamical systems in bounded domains

Simulating stochastic differential equations (SDEs) in bounded domains, presents significant computational challenges due to particle exit phenomena, which requires accurate modeling of interior stochastic dynamics and boundary interactions. Despite the success of machine learning-based methods in learning SDEs, existing learning methods are not applicable to SDEs in bounded domains because they cannot accurately capture the particle exit dynamics. We present a unified hybrid data-driven approach that combines a conditional diffusion model with an exit prediction neural network to capture both interior stochastic dynamics and boundary exit phenomena. Our ML model consists of two major components: a neural network that learns exit probabilities using binary cross-entropy loss with rigorous convergence guarantees, and a training-free diffusion model that generates state transitions for non-exiting particles using closed-form score functions. The two components are integrated through a probabilistic sampling algorithm that determines particle exit at each time step and generates appropriate state transitions. Here, the performance of the proposed approach is demonstrated via three test cases: a one-dimensional simplified problem for theoretical verification, a two-dimensional advection-diffusion problem in a bounded domain, and a three-dimensional problem of interest to magnetically confined fusion plasmas.

Bounded domains↗

Predicting Lightning Initiation using Deep Learning

Lightning occurrence presents safety challenges to people and property. The main challenge with lightning safety is that the majority of guidance is reactive. In other words, lightning has to have already occurred nearby before a person will respond and take shelter. Further, most injuries or fatalities occur as the storm approaches, or as it's moving away, when rainfall may not be present at the time of the flash. Thus, this project develops a physically-based deep learning model to produce lightning probabilities out to 15 minutes. The deep learning model combines a Convolutional Neural Network (CNN) with a Long Short-Term Memory (LSTM) network to capture both the spatial and temporal evolution of storms to predict the probability that lightning initiation will occur in the next 15 minutes. The model combines radar reflectivity, correlation coefficient and differential reflectivity to inferred storm hydrometer type and precipitation phase, which aids in the identification of electrification processes. The model is trained with data from the Geostationary Lightning Mapper (GLM), which is a near infrared sensor onboard the GOES-R series of satellites that measures optical brightness from lightning. This presentation will provide an overview of the project.

Andrew T White↗

Predicting Si-Anode Calendar Life Using Machine Learning: Correlating Electrolyte Properties and Electrochemical Signals

This study evaluates novel electrolytes tailored for Si-containing anodes to promote calendar-life. Drawing inspiration from advancements in electrolytes for Li-metal cells, the work investigates correlations between predicted electrolyte properties and measured electrochemical performance using several machine-learning models. By leveraging machine learning and advanced modeling techniques, this study aims to establish predictive frameworks that accelerate calendar-aging experiments and inform rational electrolyte design for Si-containing cells. In the present study, fifteen different electrolytes are evaluated in a Si-containing cell using an accelerated calendar-life protocol. For each electrolyte considered, 87 properties (features) from the Advanced Electrolyte Model were produced to identify key property/performance relationships. In this study, the best performing electrolytes were generally those formulations that included non-coordinating fluoroether solvents, and the most predictive features for long-term calendar-life were features related to salt concentration and electrolyte viscosity as well as early capacity, ionic conductivity, and Coulombic efficiency measurements. The framework developed in this study correlating electrolyte properties to measured electrochemical performance is expected to accelerate electrolyte design for Si-containing anodes and ultimately enable high-energy-density, long-life Li-ion batteries.

25 - ENERGY STORAGE↗

Learning broken symmetries with approximate invariance

Recognizing symmetries in data allows for significant boosts in neural network training, which is especially important where training data are limited. In many cases, however, the exact underlying symmetry is present only in an idealized dataset, and is broken in actual data, due to asymmetries in the detector, or varying response resolution as a function of particle momentum. Standard approaches, such as data augmentation or equivariant networks fail to represent the nature of the full, broken symmetry, effectively overconstraining the response of the neural network. We propose a learning model which balances the generality and asymptotic performance of unconstrained networks with the rapid learning of constrained networks. This is achieved through a dual-subnet structure, where one network is constrained by the symmetry and the other is not, along with a learned symmetry factor. In a simplified toy example that demonstrates violation of Lorentz invariance, our model learns as rapidly as symmetry constrained networks but escapes its performance limitations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Multi‐Scale Model‐Informed Deep Learning for Plasma‐Nanoparticle Interaction

The Overarching Goal of this proposed research is to understand and quantitively determine the interactions between non-thermal plasma (hot electrons, reactive radicals, vibrationally excited species) and surface reactions on influencing the activity and selectivity of the desired reactions via developing multi-scale model informed deep learning algorithm. Investigating non-thermal plasma-surface interaction is feasible due to the low bulk temperature in the discharge region. To investigate the role of plasma-nanoparticle interaction on enhancing the reaction kinetics, we will focus on ammonia cracking to generate clean hydrogen over earth-abundant, non-critical metallic nanoparticles, which is of great significance for decarbonization. We hypothesize that (1) reactive radicals interacting with surface reaction species via Eley–Rideal mechanism will significantly lower the energetics of the potential rate-limiting step of nitrogen formation; (2) the surface will be charged heterogeneously under non-thermal plasma conditions and the charged site will lower the energetics of ammonia cracking through Langmuir– Hinshelwood mechanism; (3) vibrationally excited ammonia will further promote the initial N-H bond cleavage. To access the hypothesis, we will (1) reveal the surface charge effects on tunning the reaction energetics via interpretable, physics-informed deep learning accelerated density functional theory (DFT) calculations; (2) determine the reactive radicals interacting with surface reaction species on tuning the reaction energetics via DFT; (3) reveal the surface charge effects on tunning the reaction energetics via DFT and deep learning models, (4) quantify how vibrationally excited species, reactive radicals, and surface charging effects on enhancing the catalysis via developing DFT-based microkinetic modeling (MKM) and active learning. Deep and active learning of plasma-nanoparticle interactions effects on enhancing ammonia cracking to generate hydrogen represents a new paradigm for designing high performance plasma materials. The fundamental science of how plasma-nanoparticle interactions will change the plasma kinetics and will improve the energy efficiency for decarbonization and sustainability. The interpretable and physics-informed machine learning model will accelerate low temperature plasma chemistry and material discovery with physics rules and model interpretation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Predicting U.S. federal fleet electric vehicle charging patterns using internal combustion engine vehicle fueling transaction statistics

Utilizing fueling transactions from internal combustion engine vehicles (ICEVs), the authors estimated how frequently midday public charging would be required for U.S. federal fleet battery electric vehicles (BEVs). Fueling transaction summary statistics are more widely available than trip-level telematics data, making this methodology more accessible and transferable to other researchers and fleet managers considering BEV replacements. For example, readers can easily apply a linear model using only the count of back-to-back fueling events at gas stations over 57 straight-line miles apart to predict days exceeding range. This linear regression predicted binned days exceeding 250 miles at 80% accuracy on a hold-out test set from the same fleet as the training data and 66 % accuracy on a new fleet displaying different driving behaviors. The authors additionally provide linear equations for days exceeding 200 and 300 miles as alternative range estimates to account for differences in BEV range and temperature impacts. Beyond the single-feature linear models which readers can apply, the authors tuned and trained other machine learning models on a variety of fueling transaction statistics including consecutive transaction distances, transaction distance from garage, estimated miles traveled from fuel economy and fuel quantity, and transaction periodicity. Utilizing a subset of 1678 light-duty federal fleet vehicles which contained daily vehicle miles traveled (VMT) in addition to fueling statistics, the authors determined which fueling transaction statistics were most relevant in predicting driving days exceeding 250 miles (an approximation of BEV rated driving range). In support of the U.S. federal fleet transition to zero-emission vehicles (ZEVs), the authors used these statistics and machine learning models to predict the frequency of BEV midday charging. After training models on the subset with VMT, the authors predicted days exceeding rated range for 112,902 light-duty vehicles operating in similar circumstances in the federal fleet using a Support Vector Regressor (SVR). In conclusion, they then used the projections as part of the ZEV Planning and Charging (ZPAC) tool to identify optimal candidates for BEVs for the federal fleet. An anonymized version of ZPAC is included in the supplementary materials.

25 ENERGY STORAGE↗

Toward first principles-based simulations of dense hydrogen

Accurate knowledge of the properties of hydrogen at high compression is crucial for astrophysics (e.g., planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) and laboratory experiments, including inertial confinement fusion. There exists experimental data for the equation of state, conductivity, and Thomson scattering spectra. However, the analysis of the measurements at extreme pressures and temperatures typically involves additional model assumptions, which makes it difficult to assess the accuracy of the experimental data rigorously. On the other hand, theory and modeling have produced extensive collections of data. They originate from a very large variety of models and simulations including path integral Monte Carlo (PIMC) simulations, density functional theory (DFT), chemical models, machine-learned models, and combinations thereof. At the same time, each of these methods has fundamental limitations (fermion sign problem in PIMC, approximate exchange–correlation functionals of DFT, inconsistent interaction energy contributions in chemical models, etc.), so for some parameter ranges accurate predictions are difficult. Recently, a number of breakthroughs in first principles PIMC as well as in DFT simulations were achieved which are discussed in this review. Here we use these results to benchmark different simulation methods. We present an update of the hydrogen phase diagram at high pressures, the expected phase transitions, and thermodynamic properties including the equation of state and momentum distribution. Furthermore, we discuss available dynamic results for warm dense hydrogen, including the conductivity, dynamic structure factor, plasmon dispersion, imaginary-time structure, and density response functions. We conclude by outlining strategies to combine different simulations to achieve accurate theoretical predictions that are based on first principles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

LLMs for Mfg.—On the State of Large Language Models and Applications to Manufacturing

Additive Manufacturing (AM), referred to as 3D printing, has emerged as a key pillar of Industry 4.0 enabling layer-by-layer fabrication of intricate geometries from CAD models. In parallel, Large Language Models (LLMs), deep learning models for natural language generation trained on vast text corpora, have demonstrated unprecedented capabilities in understanding and generating human-like text. The convergence of these trends opens new opportunities at the intersection of AM and AI/ML, where LLMs can assist engineers and researchers in design, manufacture planning, and knowledge discovery. Recent academic work has begun to explore LLM applications in AM and adjacent fields, such as material science, mechanical engineering, and design for additive manufacturing. This exploration ranges from intelligent process planning to domain-specific knowledge retrieval. This survey provides a comprehensive review of current developments, focusing on peer-reviewed literature contributions that apply, adapt, and advance LLMs in general and domain-specific domains. We analyze state-of-the-art (SOTA) techniques, such as fine-tuning foundational models for specific domains, retrieval-augmented generation (RAG) pipelines, knowledge graph integration, and delve into the architectures and evaluation methods employed. The goal of this survey is to inform researchers and practitioners of the current capabilities and limitations of LLMs in general and in domain-specific applications, and to outline how these models are being tailored to meet the requirements of these applications.

36 MATERIALS SCIENCE↗

Learning the boundary-to-domain mapping using Lifting Product Fourier Neural Operators for partial differential equations

Neural operators such as the Fourier Neural Operator (FNO) have been shown to provide resolution-independent deep learning models that can learn mappings between function spaces. For example, an initial condition can be mapped to the solution of a partial differential equation (PDE) at a future time-step using a neural operator. Despite the popularity of neural operators, their use to predict solution functions over a domain given only data over the boundary (such as a spatially varying Dirichlet boundary condition) remains unexplored. In this paper, we refer to such problems as boundary-to-domain problems; they have a wide range of applications in areas such as fluid mechanics, solid mechanics, heat transfer etc. We present a novel FNO-based architecture, named Lifting Product FNO (or LP-FNO) which can map arbitrary boundary functions defined on the lower-dimensional boundary to a solution in the entire domain. Specifically, two FNOs defined on the lower-dimensional boundary are lifted into the higher dimensional domain using our proposed lifting product layer. We demonstrate the efficacy and resolution independence of the proposed LP-FNO for the 2D Poisson equation.

Kashi, Aditya↗

Water Across Synthetic Aperture Radar Data (WASARD): SAR Water Body Classification for the Open Data Cube

The detection of inland water bodies from Synthetic Aperture Radar (SAR) data provides a great advantage over water detection with optical data, since SAR imaging is not impeded by cloud cover. Traditional methods of detecting water from SAR data involves using thresholding methods that can be labor intensive and imprecise. This paper describes Water Across Synthetic Aperture Radar Data (WASARD): a method of water detection from SAR data which automates and simplifies the thresholding process using machine learning on training data created from Geoscience Australia’s WOFS algorithm. Of the machine learning models tested, the Linear Support Vector Machine was determined to be optimal, with the option of training using solely the VH polarization or a combination of the VH and VV polarizations. WASARD was able to identify water in the target area with a correlation of 97% with WOFS. Sentinel-1, Open Data Cube, Earth Observations, Machine Learning, Water Detection 1. INTRODUCTION Water classification is an important function of Earth imaging satellites, as accurate remote classification of land and water can assist in land use analysis, flood prediction, climate change research, as well as a variety of agricultural applications [2]. The ability to identify bodies of water remotely via satellite is immensely cheaper than contracting surveys of the areas in question, meaning that an application that can accurately use satellite data towards this function can make valuable information available to nations which would not be able to afford it otherwise. Highly reliable applications for the remote detection of water currently exist for use with optical satellite data such as that provided by LANDSAT. One such application, Geoscience Australia’s Water Observations from Space (WOFS) has already been ported for use with the Open Data Cube [6]. However, water detection using optical data from Landsat is constrained by its relatively long revisit cycle of 16 days [5], and water detection using any optical data is constrained in that it lacks the ability to make accurate classifications through cloud cover [2]. The alternative solution which solves these problems is water detection using SAR data, which images the Earth using cloud-penetrating microwaves. Because of its advantages over optical data, much research has been done into water detection using SAR data. Traditionally, this has been done using the thresholding method, which involves picking a polarization band and labeling all pixels for which this band’s value is below a certain threshold as containing water. The thresholding method works since water tends to return a much lower backscatter value to the satellite than land [1]. However, this method can be flawed since estimating the proper threshold is often imprecise, complicated, and labor intensive for the end user. Thresholding also tends to use data from only one SAR polarization, when a combination of polarizations can provide insight into whether water is present. [2] In order to alleviate these problems, this paper presents an application for the Open Data Cube to detect water from SAR data using support vector machine (SVM) classification. 2. PLATFORM WASARD is an application for the Open Data Cube, a mechanism which provides a simple yet efficient means of ingesting, storing, and retrieving remote sensing data. Data can be ingested and made analysis ready according to whatever specifications the researcher chooses, and easily resampled to artificially alter a scene’s resolution. Currently WASARD supports water detection on scenes from ESA’s Sentinel-1 and JAXA’s ALOS. When testing WASARD, Sentinel-1 was most commonly used due to its relatively high spatial resolution and its rapid 6 day revisit cycle [5]. With minor alterations to the application's code, however, it could support data from other satellites. 3. METHODOLOGY Using supervised classification, WASARD compares SAR data to a dataset pre-classified by WOFS in order to train an SVM classifier. This classifier is then used to detect water in other SAR scenes outside the training set. Accuracy was measured according to the following metrics:  Precision: a measure of what percentage of the points WASARD labels as water are truly water  Recall: a measure of what percentage of the total water cover WASARD was able to identify.  F1 Score: a harmonic average of the precision and recall scores Both precision and recall are calculated at the end of the training phase, when the trained classifier is compared to a testing dataset. Because the WOFS algorithm’s classifications are used as the truth values when training a WASARD classifier, when precision and recall are mentioned in this paper, they are always with respect to the values produced by WOFS on a similar scene of Landsat data, which themselves have a classification accuracy of 97% [6]. Visual representations of water identified by WASARD in this paper were produced using the function wasard_plot(), which is included in WASARD. 3.1 Algorithm Selection The machine learning model used by WASARD is the Linear Support Vector Machine (SVM). This model uses a supervised learning algorithm to develop a classifier, meaning it creates a vector which can be multiplied by the vector formed by the relevant data bands to determine whether a pixel in a SAR scene contains water. This classifier is trained by comparing data points from selected bands in a SAR scene to their respective labels, which in this case are “water” or “not water” as given by the WOFS algorithm. The SVM was selected over the Random Forest model, which outperformed the SVM in training speed, but had a greater classification time and lower accuracy, and the Multilayer Perceptron Artificial Neural Network, which had a slightly higher average accuracy than the SVM, but much greater training and classification times. Figure 1: Visual representation of the SVM Classifier. Each white point represents a pixel in a SAR scene. In Figure 1, the diagonal line separating pixels determined to be water from those determined not to be water represents the actual classification vector produced by the SVM. It is worth noting that once the model has been trained, classification of pixels is done in a similar manner as in the thresholding method. This is especially true if only one band was used to train the model. 3.1 Feature Selection Sentinel-1 collects data from two bands: the Vertical/Vertical polarization (VV) and the Vertical/Horizontal polarization (VH). When 100 SVM classifiers were created for each polarization individually, and for the combination of the two, the following results were achieved: Figure 2: Accuracy of classifiers trained using different polarization bands. Precision and Recall were measured with respect to the values produced by WOFS. Figure 2 demonstrates that using both the VV and VH bands trades slightly lower recall for significantly greater precision when compared with the VH band alone, and that using the VV band alone is inferior in both metrics. WASARD therefore defaults to using both the VV and VH bands, and includes the option to use solely the VH band. The VV polarization’s lower precision compared to the VH polarization is in contrast to results from previous research and may merit further analysis [4]. 3.2 Training a Classifier The steps in training a classifier with WASARD are 1. Selecting two scenes (one SAR, one optical) with the same spatial extents, and acquired close to each other in time, with a preference that the scenes are taken on the same day. 2. Using the WOFS algorithm to produce an array of the detected water in the scene of optical data, to be used as the labels during supervised learning 3. Data points from the selected bands from the SAR acquisition are bundled together into an array with the corresponding labels gathered from WOFS. A random sample with an equal number of points labeled “Water” and “Not Water” is selected to be partitioned into a training and a testing dataset 4. Using Scikit-Learn’s LinearSVC object, the training dataset is used to produce a classifier, which is then tested against the testing dataset to determine its precision and recall The result is a wasard_classifier object, which has the following attributes: 1. f1, recall, and precision: 3 metrics used to determine the classifier’s accuracy 2. Coefficient: Vector which the SVM uses to make its predictions. The classifier detects water when the dot product of the coefficient and the vector formed by the SAR bands is positive 3. Save(): allows a user to save a classifier to the disk in order to use it without retraining 4. wasard_classify(): Classifies an entire xarray of SAR data using the SVM classifier All of the above steps are performed automatically when the user creates a wasard_classifier object. 3.3 Classifying a Dataset Once the classifier has been created, it can be used to detect water in an xarray of SAR data using wasard_classify(). By taking the dot product of the classifier’s coefficients and the vector formed by the selected bands of SAR data, an array of predictions is constructed. A classifier can effectively be used on the same spatial extents as the ones where it was trained, or on any area with a similar landscape. While

Kreiser, Zachary↗

Comparison of Machine Learning-Based Predictive Models of the Nutrient Loads Delivered from the Mississippi/Atchafalaya River Basin to the Gulf of Mexico

Predicting nutrient loads is essential to understanding and managing one of the environmental issues faced by the northern Gulf of Mexico hypoxic zone, which poses a severe threat to the Gulf’s healthy ecosystem and economy. The development of hypoxia in the Gulf of Mexico is strongly associated with the eutrophication process initiated by excessive nutrient loads. Due to the complexities in the excessive nutrient loads to the Gulf of Mexico, it is challenging to understand and predict the underlying temporal variation of nutrient loads. The study was aimed at identifying an optimal predictive machine learning model to capture and predict nonlinear behavior of the nutrient loads delivered from the Mississippi/Atchafalaya River Basin (MARB) to the Gulf of Mexico. For this purpose, monthly nutrient loads (N and P) in tons were collected from US Geological Survey (USGS) monitoring station 07373420 from 1980 to 2020. Machine learning models—including autoregressive integrated moving average (ARIMA), gaussian process regression (GPR), single-layer multilayer perceptron (MLP), and a long short-term memory (LSTM) with the single hidden layer—were developed to predict the monthly nutrient loads, and model performances were evaluated by standard assessment metrics—Root Mean Square Error (RMSE) and Correlation Coefficient (R). The residuals of predictive models were examined by the Durbin–Watson statistic. The results showed that MLP and LSTM persistently achieved better accuracy in predicting monthly TN and TP loads compared to GPR and ARIMA. In addition, GPR models achieved slightly better test RMSE score than ARIMA models while their correlation coefficients are much lower than ARIMA models. Moreover, MLP performed slightly better than LSTM in predicting monthly TP loads while LSTM slightly outperformed for TN loads. Furthermore, it was found that the optimizer and number of inputs didn’t show effects on the LSTM performance while they exhibited impacts on MLP outcomes. This study explores the capability of machine learning models to accurately predict nonlinearly fluctuating nutrient loads delivered to the Gulf of Mexico. Further efforts focus on improving the accuracy of forecasting using hybrid models which combine several machine learning models with superior predictive performance for nutrient fluxes throughout the MARB.

54 ENVIRONMENTAL SCIENCES↗