Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Traditional 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 505 records · Page 28

New Neural Network Cloud Mask Algorithm Based on Radiative Transfer Simulations

Cloud detection and screening constitute critically important first steps required to derive many satellite data products. Traditional threshold-based cloud mask algorithms require a complicated design process and fine tuning for each sensor, and they have difficulties over areas partially covered with snow/ice. Exploiting advances in machine learning techniques and radiative transfer modeling of coupled environmental systems, we have developed a new, threshold-free cloud mask algorithm based on a neural network classifier driven by extensive radiative transfer simulations. Statistical validation results obtained by using collocated CALIOP and MODIS data show that its performance is consistent over different ecosystems and significantly better than the MODIS Cloud Mask (MOD35 C6) during the winter seasons over snow-covered areas in the mid-latitudes. Simulations using a reduced number of satellite channels also show satisfactory results, indicating its flexibility to be configured for different sensors. Comparedto threshold-based methods and previous machine-learning approaches, this new cloud mask (i) does not rely on thresholds, (ii) needs fewer satellite channels, (iii) has superior performance during winter seasons in mid-latitude areas, and (iv) can easily be applied to different sensors.

cloud mask algorithms↗

Machine learning assisted unfolding for neutrino cross-section measurements with the OmniFold technique

The choice of unfolding method for a cross-section measurement is tightly coupled to the model dependence of the efficiency correction and the overall impact of cross-section modeling uncertainties in the analysis. A key issue is the dimensionality used in unfolding, as the kinematics of all outgoing particles in an event typically affect the reconstruction performance in a neutrino detector. OmniFold is an unfolding method that iteratively reweights a simulated dataset, using machine learning to utilize arbitrarily high-dimensional information, that has previously been applied to proton-proton and proton-electron datasets. This paper demonstrates OmniFold’s application to a neutrino cross-section measurement for the first time using a public T2K near detector simulated dataset, comparing its performance with traditional approaches using a mock data study.

Machine learning↗

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↗

Surrogate modeling of Monte Carlo radiation transport with convolutional neural networks for shielding optimization

Here, we present a machine learning (ML)-based surrogate model using convolutional neural networks (CNN) designed to emulate the attenuation of neutron fields as they pass through various shielding materials. This model can compute the outgoing neutron flux almost instantaneously and achieves reasonable accuracy compared to traditional Monte Carlo (MC)-based codes, which are computationally intensive. This emulator alleviates the complexity of neutron radiation transport through shielding materials by reducing the dimensionality and enables shielding optimization for a known radiation environment. This optimization process, which would have taken an unrealistic timeline due to several complex radiation transport simulations, can now be achieved in minutes, thus increasing computational capabilities in radiation shielding assessment. We demonstrate the applications of this emulator in computing effective dose rates and optimizing shielding solutions for a heavy-ion accelerator facility, such as the Facility for Rare Isotope Beams, where secondary neutrons produced via beam interactions dominate the radiation environment.

accelerator shielding↗

Leveraging large language models to address data scarcity in machine learning for graphene synthesis

Machine learning in experimental materials science faces significant challenges due to the scarcity of data, which are costly and time-consuming to generate, particularly when relying on in-house experiments. Literature data mining offers a potential solution but introduces issues like mixed data quality, inconsistent formats, and non-uniform reporting of synthesis parameters, resulting in partially missing and heterogeneous features across the dataset. Here, we propose data imputation and feature engineering methods that employ pre-trained large language models (LLMs) to enhance machine learning performance on scarce, heterogeneous datasets, demonstrated on graphene CVD synthesis data and the ML-HydPARK hydrogen storage dataset. GPT models perform data imputation via tailored prompting and semantic normalization of inconsistently reported features through embeddings, for example, to harmonize the complex nomenclature of CVD substrates. Beyond yielding more diverse and richer feature representations than traditional methods such as K-nearest neighbors (KNN) and Multivariate Imputation by Chained Equations (MICE), LLM-based data imputation is evaluated against dataset characteristics and prompting strategies. We vary the level of autonomy granted to the LLM, from generic prompting that leverages pre-trained knowledge for autonomous data generation to data-informed prompting that constrains outputs using target-specific information, and demonstrate which level of autonomy yields superior imputation performance across datasets and feature types. The proposed data engineering methods markedly improve downstream performance; for example, in graphene layer number classification using a support vector machine (SVM), binary accuracy increases from 39% to 65% and ternary accuracy from 52% to 72%. Fine-tuning experiments on both datasets show that combining our proposed LLM-based data imputation and feature encoding methods with numerical machine learning predictors outperforms standalone fine-tuned LLM predictors in data-scarce settings. The proposed strategies emphasize data enhancement techniques rather than refining learning architectures or regularizing loss functions, offering a broadly applicable framework for improving machine learning performance on scarce, inhomogeneous datasets.

Chemical vapor deposition↗

Measuring photometric redshifts for high-redshift radio source surveys

With the advent of deep, all-sky radio surveys, the need for ancillary data to make the most of the new, high-quality radio data from surveys like the Evolutionary Map of the Universe (EMU), GaLactic and Extragalactic All-sky Murchison Widefield Array survey eXtended, Very Large Array Sky Survey, and LOFAR Two-metre Sky Survey is growing rapidly. Radio surveys produce significant numbers of Active Galactic Nuclei (AGNs) and have a significantly higher average redshift when compared with optical and infrared all-sky surveys. Thus, traditional methods of estimating redshift are challenged, with spectroscopic surveys not reaching the redshift depth of radio surveys, and AGNs making it difficult for template fitting methods to accurately model the source. Machine Learning (ML) methods have been used, but efforts have typically been directed towards optically selected samples, or samples at significantly lower redshift than expected from upcoming radio surveys. This work compiles and homogenises a radio-selected dataset from both the northern hemisphere (making use of Sloan Digital Sky Survey optical photometry) and southern hemisphere (making use of Dark Energy Survey optical photometry). We then test commonly used ML algorithms such as k-Nearest Neighbours (kNN), Random Forest, ANNz, and GPz on this monolithic radio-selected sample. We show that kNN has the lowest percentage of catastrophic outliers, providing the best match for the majority of science cases in the EMU survey. We note that the wider redshift range of the combined dataset used allows for estimation of sources up to z = 3 before random scatter begins to dominate. When binning the data into redshift bins and treating the problem as a classification problem, we are able to correctly identify ≈ 76% of the highest redshift sources—sources at redshift z > 2.51 —as being in either the highest bin (z > 2.51) or second highest (z = 2.25).

79 ASTRONOMY AND ASTROPHYSICS↗

Scattering-based structural inversion of soft materials via Kolmogorov–Arnold networks

Small-angle scattering techniques are indispensable tools for probing the structure of soft materials. However, traditional analytical models often face limitations in structural inversion for complex systems, primarily due to the absence of closed-form expressions of scattering functions. To address these challenges, we present a machine learning framework based on the Kolmogorov–Arnold Network (KAN) for directly extracting real-space structural information from scattering spectra in reciprocal space. This model-independent, data-driven approach provides a versatile solution for analyzing intricate configurations in soft matter. By applying the KAN to lyotropic lamellar phases and colloidal suspensions—two representative soft matter systems—we demonstrate its ability to accurately and efficiently resolve structural collectivity and complexity. Here, our findings highlight the transformative potential of machine learning in enhancing the quantitative analysis of soft materials, paving the way for robust structural inversion across diverse systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Sparse distributed memory

Sparse distributed memory was proposed be Pentti Kanerva as a realizable architecture that could store large patterns and retrieve them based on partial matches with patterns representing current sensory inputs. This memory exhibits behaviors, both in theory and in experiment, that resemble those previously unapproached by machines - e.g., rapid recognition of faces or odors, discovery of new connections between seemingly unrelated ideas, continuation of a sequence of events when given a cue from the middle, knowing that one doesn't know, or getting stuck with an answer on the tip of one's tongue. These behaviors are now within reach of machines that can be incorporated into the computing systems of robots capable of seeing, talking, and manipulating. Kanerva's theory is a break with the Western rationalistic tradition, allowing a new interpretation of learning and cognition that respects biology and the mysteries of individual human beings.

Denning, Peter J.↗

Ongoing Breakthroughs in Convective Parameterization

While the increase of computer power mobilizes a part of the community towards models with explicit convection or based on machine learning, we review the part of the literature dedicated to convective parameterization development for large-scale forecast and climate models. Recent findings: Many developments are underway to overcome endemic limitations of traditional convective parameterizations, either in unified or multi-object frameworks: scale-aware and stochastic approaches, new prognostic equations or representations of new components such as cold pools. Understanding their impact on the emergent properties of a model remains challenging, due to subsequent tuning of parameters and the limited understanding given by traditional metrics. Summary: Further effort still needs to be dedicated to the representation of the life cycle of convective systems, in particular their mesoscale organization and associated cloud cover. The development of more process-oriented metrics based on new observations is also needed to help quantify model improvement and better understand the mechanisms of climate change.

parameterizations for large-scale models↗

Context-Aware Learning for Inverse Design in Photovoltaics

This document describes progress in the ARPA-E DIFFERENTIATE project titled “Context-Aware Learning for Inverse Design in Photovoltaics” during the period of May 2019 to May 2022. This project is being performed at Iowa State University, New York University, Stanford University, and National Renewable Energy Laboratory. The project aims to develop a new machine learning (ML) framework to significantly accelerate the design of organic microstructures for improved organic photovoltaic performance. In this project, we had developed an inverse design framework using Deep Learning called InvNets for generating microstructures with desired physics-driven properties. As a preliminary product, in Milestone 3, we demonstrated how InvNets show 20% improvement in the performance of the microstructures and over 100X speedup in the performance compared to traditional processes for physics-driven inverse design. Later, in Milestone 6, we demonstrated that InvNets work for more complex physics properties, specifically, generating microstructures for organic photovoltaic cells with desired current-voltage characteristics. Further, in Milestone 4, we explored the idea of using physics-aware surrogates for obtaining solutions of partial differential equations(PDE) called as DiffNets(now called as NeuFENets to avoid ambiguity of names). The connection between both frameworks is that DiffNet surrogates form the physics-aware surrogate in the InvNet framework. Finally in Milestone 8, we extend our framework for other physics domains. Specifically, we explore building geometry-aware NeuFENets by developing physics surrogates that exploit ideas from traditional immersed boundary finite element methods. With these updates, we are able to achieve all the Milestones.

36 MATERIALS SCIENCE↗

Physics-informed machine learning for fault-leakage reduced-order modeling

Geologic carbon storage (GCS) is a promising technology for mitigating CO 2 emissions. The overall success of GCS depends on safe operations that are informed by risk assessment and have proper mitigation plans in place. Performing quantitative probabilistic risk assessment for a GCS site using traditional reservoir simulators can be challenging due to the high computational costs. To overcome this challenge, the US Department of Energy’s National Risk Assessment Partnership (NRAP) project has developed an integrated assessment modeling approach that utilizes computationally efficient reduced-order models (ROM) for simulating various parts of a GCS storage site to quantify uncertainty. Here, in this study, we develop a reduced-order model for fault leakage risk assessment. We use a deep learning approach to build the reduced-order model. We perform a sensitivity analysis and find that the deep learning model yields high accuracy with a much smaller computational cost than full-physics simulation. We also evaluate the performance of the model in scenarios where simulations are not possible to run, providing analysis not previously performed in fault-leakage ROM analyses. Based on a sensitivity analysis of the model, we suggest a simplified conceptual model for fault leakage and site monitoring.

58 GEOSCIENCES↗

Computational prediction of plant metabolic pathways

Uncovering genes encoding enzymes responsible for the biosynthesis of diverse plant metabolites is essential for metabolic engineering and production of plant metabolite-derived medicine. With the availability of multi-omics data for an ever-increasing number of plant species and the development of computational approaches, the metabolic pathways of many important plant compounds can be predicted, complementing a more traditional genetic and/or biochemical approach. In this work, we summarize recent progress in predicting plant metabolic pathways using genome, transcriptome, proteome, interactome, and/or metabolome data, and the utility of integrating these data with machine learning to further improve metabolic pathway predictions.

59 BASIC BIOLOGICAL SCIENCES↗

Emerging anomaly detection techniques for electronic health records: A survey

Background Anomaly detection in electronic health records (EHRs) is a cornerstone of biomedical informatics, with direct implications for patient safety, clinical decision-making, and the prevention of healthcare fraud. Once guided primarily by simple rule-based methods, the field has advanced rapidly, driven by increased computing power, richer and more detailed health data, and the rise of machine learning and deep learning techniques. The objective of this paper is to provide a comprehensive overview of modern approaches to detecting anomalies in EHRs, outlining their strengths, limitations, and relevance to key healthcare challenges. We review traditional statistical methods alongside newer ML- and DL-based strategies and hybrid models, with particular attention to how these techniques support transparency and build clinical trust. Methods This paper presents a thorough and critical survey through systematic review (PRISMA-based) of the latest anomaly detection strategies in time-sequence data domains within electronic health record systems. Results We explore a broad spectrum of methodologies, including statistical models, supervised and unsupervised learning approaches, hybrid frameworks, and state-of-the-art ML-based techniques that collectively advance the precision and scalability of detecting anomalies in complex clinical datasets. In addition to mapping current capabilities, we address the enduring challenges that hinder widespread implementation and provide a forward-looking perspective on the future of anomaly detection in the data-rich landscape of modern healthcare. Summary The advancement in AI-based approaches is reported along with the basic principles of the individual approaches and their applicability. The increased availability of high-quality data, advancements in DL approaches, and enhanced computation power are leading to more frequent adaptation of DL-based approaches. Emerging DL-based approaches that have been adapted in other domains or recently applied in the EHR domain are also discussed in detail. Although DL-based approaches can improve model predictions by incorporating comorbidities, their application is limited in low-frequency data domains (e.g., when the total available data remains in the single digits). Therefore, the user must carefully consider the application based on data availability.

Anomaly detection↗

An Intelligent Distributed Ledger Construction Algorithm for IoT

Blockchain is the next generation of secure data management that creates near-immutable decentralized storage. Secure cryptography created a niche for blockchain to provide alternatives to well-known security compromises. However, design bottlenecks with traditional blockchain data structures scale poorly with increased network usage and are extremely computation-intensive. This made the technology difficult to combine with limited devices, like those in Internet of Things networks. In protocols like IOTA, replacement of blockchain's linked-list queue processing with a lightweight dynamic ledger showed remarkable throughput performance increase. However, current stochastic algorithms for ledger construction suffer distinct trade-offs between efficiency and security. This work proposed a machine-learning approach with a multi-arm bandit that resolved these issues and was designed for auditing on limited devices. This algorithm was tested in a reinforcement-learning environment simulating the IOTA ledger's construction with a decision tree. This study showed through regret analysis and experimentation that this approach was secure against impulse manipulation attacks while remaining energy-efficient. Although the IOTA protocol was a pioneer for lightweight distributed ledgers, it is expected that future blockchain protocols will adopt techniques similar to those presented in this work.

multi-arm bandit↗

Predictive analytics of selections of russet potatoes

We explore the application of machine learning algorithms specifically to enhance the selection process of Russet potato (Solanum tuberosum L.) clones in breeding trials by predicting their suitability for advancement. This study addresses the challenge of efficiently identifying high-yield, disease-resistant, and climate-resilient potato varieties that meet processing industry standards. Leveraging manually collected data from trials in the state of Oregon, we investigate the potential of a wide variety of state-of-the-art binary classification models. The dataset includes 1086 clones, with data on 38 attributes recorded for each clone, focusing on yield, size, appearance, and frying characteristics, with several control varieties planted consistently across four Oregon regions from 2013 to 2021. We conduct a comprehensive analysis of the dataset that includes preprocessing, feature engineering, and imputation to address missing values. We focus on several key metrics such as accuracy, F1-score, and Matthews correlation coefficient (MCC) for model evaluation. The top-performing models, namely a feedforward neural network classifier (Neural Net), a histogram-based gradient boosting classifier (HGBC), and a support vector machine classifier (SVM), demonstrate consistent and significant results. To further validate our findings, we conducted a simulation study using the aims, data-generating mechanisms, estimands, methods, and performance measures (ADEMP) framework, simulating different data-generating scenarios to assess model robustness and performance through true positive, true negative, false positive, and false negative distributions, area under the receiver operating characteristic curve (AUC-ROC) and MCC. The simulation results highlight that non-linear models like SVM and HGBC consistently show higher AUC-ROC and MCC than logistic regression, thus outperforming the traditional linear model across various distributions, and emphasizing the importance of model selection and tuning in agricultural trials. Variable selection further enhances model performance and identifies influential features in predicting trial outcomes. The findings emphasize the potential of machine learning in streamlining the selection process for potato varieties, offering benefits such as increased efficiency, substantial cost savings, and judicious resource utilization. Our study contributes insights into precision agriculture and showcases the relevance of advanced technologies for informed decision-making in breeding programs.

60 APPLIED LIFE SCIENCES↗

Insights into Cation Ordering of Double Perovskite Oxides from Machine Learning and Causal Relations

This work investigates origins of cation ordering in double perovskites using first-principles theory computations combined with machine learning (ML) and causal relations. We have considered various oxidation states of A, A', B, and B' from the family of transition metal ions to construct a diverse compositional space. A conventional framework employing traditional ML classification algorithms such as Random Forest (RF) coupled with appropriate features including geometry-driven and key structural modes leads to accurate prediction (~98%) of A-site cation ordering. We have evaluated the accuracy of ML models by employing analyses of decision paths, assignments of probabilistic confidence bound, and finally a direct non-Gaussian acyclic structural equation model to investigate causality. Our study suggests that structural modes are crucial for classifying layered, columnar, and rock-salt ordering. The charge difference between A and A' is the most important feature for predicting clear layered ordering, which in turn depends on the B and B' charge separation. We have also designed mathematical relationships with these features to derive energy differences to form clear layered ordering. Here, the trilinear coupling between tilt, in-phase rotation, and A-site antiferroelectric displacement in the Landau free-energy expansion becomes the necessary condition behind formation of A-site cation ordering.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Toward DMC Accuracy Across Chemical Space with Scalable Δ-QML

In the past decade, quantum diffusion Monte Carlo (DMC) has been demonstrated to successfully predict the energetics and properties of a wide range of molecules and solids by numerically solving the electronic many-body Schrödinger equation. With O(N 3 ) scaling with the number of electrons N, DMC has the potential to be a reference method for larger systems that are not accessible to more traditional methods such as CCSD(T). Assessing the accuracy of DMC for smaller molecules becomes the stepping stone in making the method a reference for larger systems. We show that when coupled with quantum machine learning (QML)-based surrogate methods, the computational burden can be alleviated such that quantum Monte Carlo (QMC) shows clear potential to undergird the formation of high-quality descriptions across chemical space. We discuss three crucial approximations necessary to accomplish this: the fixed-node approximation, universal and accurate references for chemical bond dissociation energies, and scalable minimal amons-set-based QML (AQML) models. Numerical evidence presented includes converged DMC results for over 1000 small organic molecules with up to five heavy atoms used as amons and 50 medium-sized organic molecules with nine heavy atoms to validate the AQML predictions. Finally, numerical evidence collected for Δ-AQML models suggests that already modestly sized QMC training data sets of amons suffice to predict total energies with near chemical accuracy throughout chemical space.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Regolith Advanced Surface Systems Operations Robot (RASSOR)

Regolith is abundant on extra-terrestrial surfaces and is the source of many resources such as oxygen, hydrogen, titanium, aluminum, iron, silica and other valuable materials, which can be used to make rocket propellant, consumables for life support, radiation protection barrier shields, landing pads, blast protection berms, roads, habitats and other structures and devices. Recent data from the Moon also indicates that there are substantial deposits of water ice in permanently shadowed crater regions and possibly under an over burden of regolith. The key to being able to use this regolith and acquire the resources, is being able to manipulate it with robotic excavation and hauling machinery that can survive and operate in these very extreme extra-terrestrial surface environments. In addition, the reduced gravity on the Moon, Mars, comets and asteroids poses a significant challenge in that the necessary reaction force for digging cannot be provided by the robot's weight as is typically done on Earth. Space transportation is expensive and limited in capacity, so small, lightweight payloads are desirable, which means large traditional excavation machines are not a viable option. A novel, compact and lightweight excavation robot prototype for manipulating, excavating, acquiring, hauling and dumping regolith on extra-terrestrial surfaces has been developed and tested. Lessons learned and test results will be presented including digging in a variety of lunar regolith simulant conditions including frozen regolith mixed with water ice.

Mueller, Robert P.↗