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At least 919 records · Page 51

High-Dimensional Atomistic Neural Network Potentials for Molecule–Surface Interactions: HCl Scattering from Au(111)

Ab initio molecular dynamics (AIMD) simulations of molecule–surface scattering allow first-principles characterization of the dynamics. However, the large number of density functional theory calculations along the trajectories is very costly, limiting simulations of long-time events and giving rise to poor statistics. To avoid this computational bottleneck, we report here the development of a high-dimensional molecule–surface interaction potential energy surface (PES) with movable surface atoms, using a machine learning approach. With 60 degrees of freedom, this PES allows energy transfer between the energetic impinging molecule and thermal surface atoms. Classical trajectory calculations for the scattering of DCl from Au(111) on this PES are found to agree well with AIMD simulations, with ~105-fold acceleration. Scattering of HCl from Au(111) is further investigated and compared with available experimental results.

Kolb, Brian↗

When do short-range atomistic machine-learning models fall short?

In this work, we explore the role of long-range interactions in atomistic machine-learning models by analyzing the effects on fitting accuracy, isolated cluster properties, and bulk thermodynamic properties. Such models have become increasingly popular in molecular simulations given their ability to learn highly complex and multi-dimensional interactions within a local environment; however, many of them fundamentally lack a description of explicit long-range interactions. In order to provide a well-defined benchmark system with precisely known pairwise interactions, we chose as the reference model a flexible version of the Extended Simple Point Charge (SPC/E) water model. Our analysis shows that while local representations are sufficient for predictions of the condensed liquid phase, the short-range nature of machine-learning models falls short in representing cluster and vapor phase properties. These findings provide an improved understanding of the role of long-range interactions in machine learning models and the regimes where they are necessary.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The ATLAS Data Management System Rucio: Supporting LHC Run-2 and beyond

With this contribution we present some recent developments made to Rucio, the data management system of the High-Energy Physics Experiment ATLAS. Already managing 300 Petabytes of both official and user data, Rucio has seen incremental improvements throughout LHC Run-2, and is currently laying the groundwork for HEP computing in the HL-LHC era. The focus of this contribution are (a) the automations that have been put in place such as data rebalancing or dynamic replication of user data, as well as their supporting infrastructures such as real-time networking metrics or transfer time predictions; (b) the flexible approach towards inclusion of heterogeneous storage systems, including object stores, while unifying the potential access paths using generally available tools and protocols; (c) machine learning approaches to help with transfer throughput estimation; and (d) the adoption of Rucio for two other experiments, AMS and Xenon1t. We conclude by presenting operational numbers and figures to quantify these improvements, and extrapolate the necessary changes and developments for future LHC runs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Testing Saliency Parameters for Automatic Target Recognition

A bottom-up visual attention model (the saliency model) is tested to enhance the performance of Automated Target Recognition (ATR). JPL has developed an ATR system that identifies regions of interest (ROI) using a trained OT-MACH filter, and then classifies potential targets as true- or false-positives using machine-learning techniques. In this project, saliency is used as a pre-processing step to reduce the space for performing OT-MACH filtering. Saliency parameters, such as output level and orientation weight, are tuned to detect known target features. Preliminary results are promising and future work entails a rigrous and parameter-based search to gain maximum insight about this method.

regions of interest (ROI)↗

Markov Decision Process based Trajectory Planning for UAVs under Uncertain Wind Conditions

In this paper we propose a Markov Decision Process (MDP) algorithm for path-planning of Unmanned Aviation Vehicles (UAVs) under varying wind conditions. Solutions to path-planning for UAVs are becoming increasingly necessary as autonomous UAVs continue to enter commercial and government spaces. Path-planning is inherently challenging, as UAVs needs to account for dynamically changing flying conditions such as weather, obstacle or no-fly zones, degraded vehicle health and off-nominal battery power consumption. Machine learning methods such as Markov Decision Process (MDPs) have the potential to revolutionize how vehicles navigate in such uncertain environments. Previous papers have demonstrated the use of MDPs to optimize UAV path-planning for energy consumption under time-varying wind distribution. In this study, UAV trajectories from a pre-determined waypoint to target cell, will be computed on a 7X7 grid environment by optimizing parameters for mission assurance and safety limits in addition to the energy consumption, and operation time. The UAV navigates the grid by taking actions to move in either of the eight cardinal and intercardinal directions, under constant thrust profile. The next state of the UAV is calculated by considering its action, transition probability, obstacle cells and the wind speed magnitude and direction. Both constant and stochastic wind will be considered in this paper, the parameters being extracted from real wind measurements in proximity to an experimental UAV flight. One of the studies to be demonstrated in this paper is that as the unmanned airspace gets more complex with multiple vehicles and environmental uncertainties, trade-offs between energy consumption, operation time, risk tolerance, and mission assurance needs to be made. Further, MDPs are capable of fast computation of UAV trajectories under varying wind, hence making them suitable for in-flight path planners.

decision-making↗

Multi-Kernel Adaptive Support Vector Machine for Scalable Predictive Maintenance

Application of data-driven solutions across an industry is challenging, since the data are often stored locally, and increasing privacy and security concerns restrict access to the data. In addition, it is highly unlikely that all potential data patterns are captured in a single data source. Because it is highly unlikely that all potential data patterns are captured in a single data source, machine learning (ML) models developed from a single source cannot be robust enough. An alternative is to train the ML model at each source and develop a distributed knowledge discovery and aggregation approach to build global knowledge. In this paper, we develop and demonstrate a distributed ML model, federated transfer learning (FTL), using a multi-kernel-based adaptive support vector machine (MK-A-SVM). For federated learning (FL), the multi-kernel (MK) approach enables feature-specific model aggregation under data heterogeneity; whereas for transfer learning (TL) the adaptive model enables utilization of an aggregated model from a different task. The proposed approach is validated using nuclear power plant (NPP) vertical motor-driven pump data to predict the health condition of vertical motor-driven pumps as an anomaly detection. The efficiency of the proposed approach is also quantified and compared with neural network.

42 ENGINEERING↗

GOOML (Geothermal Operational Optimization with Machine Learning) [SWR-23-01]

The Geothermal Operational Optimization with Machine Learning (GOOML) is a partnership between NREL and Upflow, NZ, awarded in response to the U.S. Department of Energy's Geothermal Technologies Office's Funding Opportunity Announcement (FOA) to expand the role of advanced analytics and automation in geothermal operations through machine learning. Partnering with industry (Contact Energy Limited ("Contact"), Ngati Tuwharetoa Geothermal Assets Limited ("NTGA"), Ormat Technologies Inc. ("Ormat") and Flow State Solutions Limited ("FSS"), GOOML was created to improve the operational efficiency of geothermal power plant steam fields through the analysis of historical operational data and the application of custom machine learning algorithms. NREL's contributions include machine learning, coding, and data management expertise as well as access to high-performance compute solutions. GOOML can increase geothermal operational efficiency through development of a digital system twin that can be utilized to provide optimal geothermal operating conditions for real-world geothermal fields. GOOML allows users to analyze field production histories in detail, develop models, and train machine learning algorithms to identify opportunities for increased geothermal efficiency, detect potential trouble, and allow predictive scenario modeling. Preliminary experiments have demonstrated a potential to increase total generation by as much as 12% through ML optimization of the utilization of existing steam field resources.

Buster, Grant↗

Integrated Multi-Scale Data Analytics and Machine Learning for the Distribution Grid

We consider the field of machine learning and where it is both useful, and not useful, for the distribution grid and buildings interface. While analytics, in general, is a growing field of interest, and often seen as the golden goose in the burgeoning distribution grid industry, its application is often limited by communications infrastructure, or lack of a focused technical application. Overall, the linkage of analytics to purposeful application in the grid space has been limited. In this paper we consider the field of machine learning as a subset of analytical techniques, and discuss its ability and limitations to enable the future distribution grid. To that end, we also consider the potential for mixing distributed and centralized analytics and the pros and cons of these approaches. There is an exponentially expanding volume of measured data being generated on the distribution grid, which, with appropriate application of analytics, may be transformed into intelligible, actionable information that can be provided to the right actors - such as grid and building operators, at the appropriate time to enhance grid or building resilience, efficiency, and operations against various metrics or goals - such as total carbon reduction or other economic benefit to customers. While some basic analysis into these data streams can provide a wealth of information, computational and human boundaries on performing the analysis are becoming significant, with more data and multi-objective concerns. Efficient applications of analysis and the machine learning field are being considered in the loop. This paper describes benefits and limits of present machine-learning applications for use on the grid and presents a series of case studies that illustrate the potential benefits of developing advanced local multi-variate analytics machine-learning-based applications.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Properties of the new $ \mathcal{N} $ = 1 AdS 4 vacuum of maximal supergravity

The recent comprehensive numerical study of critical points of the scalar potential of four-dimensional N = 8, SO(8) gauged supergravity using Machine Learning software in [1] has led to a discovery of a new N = 1 vacuum with a triality-invariant SO(3) symmetry. Guided by the numerical data for that point, we obtain a consistent SO(3) × Z 2 -invariant truncation of the N = 8 theory to an N = 1 supergravity with three chiral multiplets. Critical points of the truncated scalar potential include both the N = 1 point as well as two new non-supersymmetric and perturbatively unstable points not found by previous searches. Studying the structure of the submanifold of SO(3) × Z 2 -invariant supergravity scalars, we find that it has a simple interpretation as a submanifold of the 14-dimensional Z $3\atop{2}$ -invariant scalar manifold (SU(1, 1)/U(1)) 7 , for which we find a rather remarkable superpotential whose structure matches the single bit error correcting (7, 4) Hamming code. This 14-dimensional scalar manifold contains approximately one quarter of the known critical points. We also show that there exists a smooth supersymmetric domain wall which interpolates between the new N = 1 AdS4 solution and the maximally supersymmetric AdS4 vacuum. Using holography, this result indicates the existence of an N = 1 RG flow from the ABJM SCFT to a new strongly interacting conformal fixed point in the IR.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Rapid Design of Cost-Effective Refractory High Entropy Alloys Strengthened by Precipitation

Funded by the ARPA-E ULTIMATE program, this project aims to develop cost-effective refractory high entropy alloys (RHEAs) for gas turbine blades applications at 1300 degree Celsius and above. The alloy design focuses on carbides precipitation strengthening in a strong and ductile solid solution BCC matrix. The goal is to achieve balanced mechanical properties including room temperature ductility & fracture toughness and high temperature strength and creep resistance, while maintaining comparable oxidation resistance and densities to Ni-base superalloys. To accelerate alloy design, multiscale modeling including CALPHAD and first-principles density functional theory (DFT) calculations and machine learning are performed. Specifically, high throughput phase diagram calculations and screening are carried out using CALPHAD; DFT calculations are performed to predict intrinsic ductility, grain boundary strengthening potential, coefficient of thermal expansion (CTE) and temperature-dependent elastic constants. Temperature dependent yield stress, creep strain and CTE are also predicted using machine learning. Down-selected alloys are synthesized in small buttons of about 250g using arc melting for rapid evaluation on microstructure and mechanical properties before employing plasma arc melting and additive manufacturing for producing large ingots. Preliminary computational and experimental results of this project will be presented and future direction in RHEA development will be discussed.

high temperature materials↗

Inferring the Redshift of More than 150 GRBs with a Machine-learning Ensemble Model

Gamma-ray bursts (GRBs), due to their high luminosities, are detected up to a redshift of 10, and thus have the potential to be vital cosmological probes of early processes in the Universe. Fulfilling this potential requires a large sample of GRBs with known redshifts, but due to observational limitations, only 11% have known redshifts (z). There have been numerous attempts to estimate redshifts via correlation studies, most of which have led to inaccurate predictions. To overcome this, we estimated GRB redshift via an ensemble-supervised machine-learning (ML) model that uses X-ray afterglows of long-duration GRBs observed by the Neil Gehrels Swift Observatory. The estimated redshifts are strongly correlated (a Pearson coefficient of 0.93) and have an rms error, namely, the square root of the average squared error $\langle$Δz 2 $\rangle$, of 0.46 with the observed redshifts showing the reliability of this method. The addition of GRB afterglow parameters improves the predictions considerably by 63% compared to previous results in peer-reviewed literature. Finally, we use our ML model to infer the redshifts of 154 GRBs, which increase the known redshifts of long GRBs with plateaus by 94%, a significant milestone for enhancing GRB population studies that require large samples with redshift.

79 ASTRONOMY AND ASTROPHYSICS↗

Machine learning-enabled discovery of ionic liquid–solvent electrolytes exhibiting high ionic conductivity

Ionic liquids (ILs), which are a class of materials with versatile nature and growing popularity, are facing impediments toward widespread usage as electrolytes due to various factors such as low ionic conductivity, high viscosity, high market price etc. One of the ways these limitations can be addressed is by mixing ILs with a molecular solvent. In a combinatorial sense, there exists an immense number of specific IL–solvent combinations. An exhaustive experimental or even simulation-based investigation of the chemical space spanned by such combinations can be extremely time-consuming, expensive, and nearly impossible. An alternative approach is to employ machine learning-based models developed from available databases. Although there exists prior literature that integrates machine learning to investigate mixtures of specific solvents with ILs, these models lack generalization necessitating development of a large number of ML models to handle various solvents. To remedy this shortcoming, as a part of designing green electrolytes with high ionic conductivity that can have potential applications in next-generation batteries and solar cells, this work aims to develop a unified machine learning model to predict ionic conductivity of any IL–solvent mixture system. In this regard, three models, namely, Random Forest, extreme gradient boosting (XGBoost), and artificial neural network (ANN) were formulated using the NIST ILThermo database. The dataset contained 549 unique ionic liquids from 16 cation families and 81 unique solvents, representing a total of 23 712 datapoints. SHAPLEY additive explanation (SHAP) method was used to assess the impact of various features on model prediction and their significance was compared with literature to gain physical insight about the model behavior. Finally, using the developed models, approximately 2.5 million IL–solvent mixtures at five different compositions were screened at room temperature. The high-throughput screening yielded nearly 19 000 IL–solvent mixtures for which ionic conductivity was found to exceed the ionic conductivity of conventional Li-ion battery electrolyte.

25 ENERGY STORAGE↗

Extract useful information from building permits data to profile a city’s building retrofit history

Building retrofit is one of the key strategies for cities to reduce energy use and GHG emissions. The historical information about changes to buildings is crucial to infer the buildings’ current energy system efficiency levels and to identify candidate buildings for retrofit. In general, a building permit is required before the start of any construction activity of a building, such as changing building structure, remodeling, or installing new equipment. Moreover, many large cities provide public datasets of building permits in history. Therefore, the permits are a potentially good resource for mining information on the city’s retrofit history. In this study, we use the permit dataset from the city of San Francisco as a case study. Location and time information from the dataset is also used to depict the retrofit timeline of each building and the whole building stock. The type of work of the permit is inferred from the descriptive text by a machine learning model. At last, the limitations of the current permit dataset and potential improvements on the permit data management are discussed to better utilize the information in the future.

Zhang, Wanni↗

Inverse Aerodynamic Design of Gas Turbine Blades using Probabilistic Machine Learning

Abstract One of the critical components in Industrial Gas Turbines (IGT) is the turbine blade. Design of turbine blades needs to consider multiple aspects like aerodynamic efficiency, durability, safety and manufacturing, which make the design process sequential and iterative. The sequential nature of these iterations forces a long design cycle time, ranging from several months to years. Due to the reactionary nature of these iterations, little effort has been made to accumulate data in a manner that allows for deep exploration and understanding of the total design space. This is exemplified in the process of designing the individual components of the IGT resulting in a potential unrealized efficiency. To overcome the aforementioned challenges, we demonstrate a probabilistic inverse design machine learning framework, namely PMI (PMI), to carry out an explicit inverse design. PMI calculates the design explicitly without costly iteration and overcomes the challenges associated with ill-posed inverse problems. In this work the framework will be demonstrated on inverse aerodynamic design of three-dimensional turbine blades.

Engineering↗

Use of Longitudinal Serum Analysis and Machine Learning to Develop a Classifier for Cancer Early Detection

Early detection of solid tumors through a simple screening process, such as the proteomic analysis of biofluids, has the potential to significantly alter the management and outcomes of cancers. The application of advanced targeted proteomics measurements and data analysis strategies to uniformly collected serum or plasma samples would enable longitudinal studies of cancer risk, progression, and response to therapy that have the potential to significantly reduce cancer burden in general. In this article, we describe a generalizable workflow combining robust, multiplexed targeted proteomics measurements applied to longitudinal samples from the Department of Defense Serum Repository with a Random Forest machine learning method for developing and initially evaluating the performance of candidate biomarker panels for early detection of cancers. The effectiveness of this approach was demonstrated in a cohort of 175 head and neck squamous cell carcinoma patients. The outlined protocols include methods for sample preparation, instrument analysis, and data analysis and interpretation using this workflow.

Longitudinal analysis, machine learning, cancer, e↗

Efficient Anomaly Detection Driven By Different Machine Learning Architectures And Models

The rapid growth and ubiquitous adoption of the internet and cyber-physical systems (CPS) have fundamentally transformed modern communication, work, and human-system interactions. While networks now form the backbone of critical digital ecosystems, enabling seamless data transmission across diverse, interconnected systems, this increased connectivity also expands the attack surface, making real-time detection of network intrusions and anomalies a pressing challenge. Detecting unusual activities within network infrastructure requires advanced data traffic analysis to differentiate between legitimate and malicious interactions. Traditional approaches to network anomaly detectionâ??such as rule-based and signature-based systemsâ??often depend on predefined patterns to identify known anomalies, limiting their effectiveness against emerging, stealthy, or previously unseen threats. These conventional methods suffer from high false alarm rates and fail to adapt to the ever-evolving nature of network traffic, particularly in large-scale, decentralized environments where data volume, velocity, and variety are constantly increasing. This dissertation presents artificial intelligence (AI)-driven approaches to anomaly detection that leverage graphics processing unit (GPU)-enabled high-performance computing (HPC) platforms for processing massive network traffic data and monitoring the components of cyber-physical systems (CPS) for potentially hazardous conditions. The research advances several key contributions: (1) Designing efficient machine learning techniques for CPS condition monitoring and anomaly detection; (2) enabling federated learning (FL) frameworks that enable distributed detection while preserving data privacy and system resilience; (3) exploring graph-based methodologies combining graph neural networks (GNN) and graph machine learning (ML) approaches for the Internet of Things (IoT) and automotive network security, and (4) performing distributed edge computing optimizations that integrate FL with scalable technologies for reduced communication overhead. Through extensive experiments, these methodologies demonstrate that complex anomaly detection and condition monitoring tasks can be achieved while balancing computational efficiency and detection accuracy through fine-grained network information processing. The frameworks developed in this research establish a robust foundation for network anomaly detection, providing scalable, adaptive, and privacy-preserving solutions for safeguarding CPS and IoT networks in an increasingly interconnected digital landscape. The practical implications of these research findings are significant, as they can inform the development of next-generation network security systems and contribute to the protection of critical infrastructure against sophisticated cyber attacks.

Marfo, William↗

Synthetic Hyperspectral Data for Global Water Quality Algorithm Development

Eutrophication and increasing prevalence of potentially toxic algal blooms (cyanoHABs) among global inland water bodies have become a major ecological concern and require direct attention. There is now a growing necessity to develop pragmatic approaches that allow timely and effective extrapolation of local aquatic processes, to spatially resolved global products. Planned aquatic biogeochemistry remote sensing data products from hyperspectral imagers such as NASA’s Surface Biology and Geology (SBG) mission and relevant aquatic sensor sensitivity precursor airborne imaging spectrometer data provide unprecedented radiometric resolution and sensor sensitivity for characterizing complex aquatic ecosystems. However, scarcity of high-quality freshwater in-situ optical data hinders our capability to develop and validate robust retrieval algorithms. A state-of-the-art synthetic dataset of paired top-of-atmosphere, bottom-of-atmosphere, and optical and biogeophysical data was developed through radiative transfer modeling to simulate natural freshwater ecosystems. A synthetic or precursor dataset for SBG is being used to train robust machine learning models to derive water quality products pertinent to SBG mission objectives. The dataset is also used to show the potential of performing vigorous aquatic sensitivity studies and explored pathways for how best to optimize hyperspectral data for machine learning development. A processing pipeline and resultant global synthetic/precursor dataset for inland waters is presented to establish the innovation for water quality studies of inland waters globally. Optical Society of America Imaging and Applied Optics Congress, Hyperspectral Imaging and Sounding of the Environment (OSA HISE) Meeting, 19-23 July 2021, Virtual Meeting, https://www.osa.org/enus/meetings/osa_meetings/optical_sensors_and_sensing_congress/program/hyperspectral_imaging_and_sounding_of_the_environm/

Synthetic↗

The Manufacturing Data and Machine Learning Platform: Enabling Real-time Monitoring and Control of Scientific Experiments via IoT

IoT devices and sensor networks present new opportunities for measuring, monitoring, and guiding scientific experiments. Sensors, cameras, and instruments can be combined to provide previously unachievable insights into the state of ongoing experiments. However, IoT devices can vary greatly in the type, volume, and velocity of data they generate, making it challenging to fully realize this potential. Indeed, synergizing diverse IoT data streams in near-real time can require the use of machine learning (ML). In addition, new tools and technologies are required to facilitate the collection, aggregation, and manipulation of sensor data in order to simplify the application of ML models and in turn, fully realize the utility of IoT devices in laboratories. Here we will demonstrate how the use of the Argonne-developed Manufacturing Data and Machine Learning (MDML) platform can analyze and use IoT devices in a manufacturing experiment. MDML is designed to standardize the research and operational environment for advanced data analytics and AI-enabled automated process optimization by providing the infrastructure to integrate AI in cyber-physical systems for in situ analysis. We will show that MDML is capable of processing diverse IoT data streams, using multiple computing resources, and integrating ML models to guide an experiment.

Machine Learning↗