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At least 1,009 records · Page 56

Multi-reward Reinforcement Learning Based Bond-Order Potential to Study Strain-Assisted Phase Transitions in Phosphorene

Here, we introduce a multi-reward reinforcement learning (RL) approach to train a flexible bond-order potential (BOP) for 2D phosphorene based on ab initio training data sets. Our approach is based on a continuous action space Monte Carlo tree search algorithm that is general and scalable and presents an efficient multiobjective optimization scheme for high-dimensional materials design problems. As a proof-of-concept, we deploy this scheme to parametrize multiple structural and dynamical properties of 2D phosphorene polymorphs. Our RL-trained BOP model adequately captures the structure, energetics, transformation barriers, equation of state, elastic constants, and phonon dispersions of various 2D P polymorphs. We use this model to probe the impact of temperature and strain rate on the phase transition from black (α-P) to blue phosphorene (β-P) through molecular dynamics simulations. A decrease in critical strain for this phase transition with increase in temperature is observed, and the underlying atomistic mechanisms are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Performance Comparison of Machine Learning Models for Ultrasonic Nondestructive Evaluation of Alkali-Silica Reaction in Concrete

Alkali-silica reaction (ASR) causes concrete degradation, leading to cracking, rebar corrosion, and reduced structural integrity, which raises safety concerns. Ultrasonic nondestructive evaluation (NDE) effectively assesses concrete properties and monitors ASR progression. However, its deployment and analysis require specialized expertise and subjective interpretation. As computational power increases, artificial intelligence (AI) and machine learning (ML) algorithms are increasingly being used to automate NDE data analysis across various industries for AI-assisted automation. Regulatory agencies are adapting to this technological shift, prompting a need to evaluate current ML technologies’ capabilities and limitations in assessing concrete material properties and damage. This report presents a comparative analysis of four ML regression models for predicting concrete material damage induced by ASR expansion using long-term ultrasonic data monitoring. The models investigated include linear regression (LR), support vector regression (SVR), shallow neural networks (NN), and deep neural networks (DNN). LR, SVR, and shallow NN models use features extracted from ultrasonic signals, whereas the DNN model processes time-domain ultrasonic signals and frequency spectra directly. The study systematically compared the models’ performance from various perspectives, including model input, prediction performance, and generalization ability. The findings indicate significant variability in model performance, with some ML algorithms achieving very high or very low prediction accuracy depending on the preprocessing and feature engineering (extraction and selection) applied. Key insights include the observation that shallow ML models (LR, SVR, and shallow NNs) require meticulous preprocessing and feature extraction to achieve high accuracy. In contrast, the DNN model, although it bypasses the need for feature engineering, necessitates extensive preprocessing to mitigate noise and computational demands. The SVR model emerged as the top performer among the shallow models, and the DNN model exhibited superior performance on specific datasets but struggled with generalization across specimens from different batches. Additionally, the SVR model is sensitive to temperature variations, whereas the DNN model is robust in this regard. Using recurrent neural networks is recommended for future ASR expansion prediction studies. Recurrent neural networks’ inherent ability to capture temporal dependencies and long-term patterns makes them well suited for analyzing sequential ultrasonic monitoring data. Overall, the results and conclusions of this study could provide insights into the capabilities and effectiveness of ML when applied to ultrasonic NDE data and help identify best practices for using ML for ultrasonic NDE of concrete material properties.

36 MATERIALS SCIENCE↗

Reinforcement Learning-based Output Structured Feedback for Distributed Multi-Area Power System Frequency Control

Load frequency control (LFC) is a key factor to maintain the stable frequency in multi-area power systems. As the modern power systems evolve from centralized to decentralized paradigm, LFC needs to consider the decentralized scheme that considers limited information from the information-exchange graph for the generator control of each interconnected area. This paper aims to solve a data-driven constrained LQR problem with mean-variance risk constraints and output structured feedback, and applies this framework to solve the LFC problem in multi-area power systems. By reformulating the constrained optimization problem into a minimax problem, the stochastic gradient descent max-oracle (SGDmax) algorithm with zero-order policy gradient (ZOPG) is adopted to find the optimal feedback gain from the learning, while guaranteeing the convergence. In addition, to improve the adaptation of the proposed learning method to new or varying models, we construct an emulator grid that approximates the dynamics of a physical grid and performs training based on this model. Once the feedback gain is obtained from the emulator grid, it is applied to the physical grid with a robustness test to check whether the controller from the approximated emulator applies to the actual system. Numerical tests show that the obtained feedback controller can successfully control the frequency of each area, while mitigating the uncertainty from the loads, with reliable robustness that ensures the adaptability of the obtained feedback gain to the actual physical grid.

Kwon, Kyung-bin↗

Adaptive/learning control of large space structures - System identification techniques

Techniques developed for the control of aircraft under changing operating conditions are used to develop a learning control system structure for a multi-configuration, flexible space vehicle. A configuration identification subsystem that is to be used with a learning algorithm and a memory and control process subsystem is developed. Adaptive gain adjustments can be achieved by this learning approach without prestoring of large blocks of parameter data and without dither signal inputs which will be suppressed during operations for which they are not compatible. The Space Shuttle Solar Electric Propulsion (SEP) experiment is used as a sample problem for the testing of adaptive/learning control system algorithms.

Thau, F. E.↗

Recent Improvements in Estimating Convective and Stratiform Rainfall in Amazonia

In this paper we present results from the application of a satellite infrared (IR) technique for estimating rainfall over northern South America. Our main objectives are to examine the diurnal variability of rainfall and to investigate the relative contributions from the convective and stratiform components. We apply the technique of Anagnostou et al (1999). In simple functional form, the estimated rain area A(sub rain) may be expressed as: A(sub rain) = f(A(sub mode),T(sub mode)), where T(sub mode) is the mode temperature of a cloud defined by 253 K, and A(sub mode) is the area encompassed by T(sub mode). The technique was trained by a regression between coincident microwave estimates from the Goddard Profiling (GPROF) algorithm (Kummerow et al, 1996) applied to SSM/I data and GOES IR (11 microns) observations. The apportionment of the rainfall into convective and stratiform components is based on the microwave technique described by Anagnostou and Kummerow (1997). The convective area from this technique was regressed against an IR structure parameter (the Convective Index) defined by Anagnostou et al (1999). Finally, rainrates are assigned to the Am.de proportional to (253-temperature), with different rates for the convective and stratiform

Negri, Andrew J.↗

Improve Data Mining and Knowledge Discovery Through the Use of MatLab

Data mining is widely used to mine business, engineering, and scientific data. Data mining uses pattern based queries, searches, or other analyses of one or more electronic databases/datasets in order to discover or locate a predictive pattern or anomaly indicative of system failure, criminal or terrorist activity, etc. There are various algorithms, techniques and methods used to mine data; including neural networks, genetic algorithms, decision trees, nearest neighbor method, rule induction association analysis, slice and dice, segmentation, and clustering. These algorithms, techniques and methods used to detect patterns in a dataset, have been used in the development of numerous open source and commercially available products and technology for data mining. Data mining is best realized when latent information in a large quantity of data stored is discovered. No one technique solves all data mining problems; challenges are to select algorithms or methods appropriate to strengthen data/text mining and trending within given datasets. In recent years, throughout industry, academia and government agencies, thousands of data systems have been designed and tailored to serve specific engineering and business needs. Many of these systems use databases with relational algebra and structured query language to categorize and retrieve data. In these systems, data analyses are limited and require prior explicit knowledge of metadata and database relations; lacking exploratory data mining and discoveries of latent information. This presentation introduces MatLab(R) (MATrix LABoratory), an engineering and scientific data analyses tool to perform data mining. MatLab was originally intended to perform purely numerical calculations (a glorified calculator). Now, in addition to having hundreds of mathematical functions, it is a programming language with hundreds built in standard functions and numerous available toolboxes. MatLab's ease of data processing, visualization and its enormous availability of built in functionalities and toolboxes make it suitable to perform numerical computations and simulations as well as a data mining tool. Engineers and scientists can take advantage of the readily available functions/toolboxes to gain wider insight in their perspective data mining experiments.

Shaykhian, Gholam Ali↗

Improve Data Mining and Knowledge Discovery through the use of MatLab

Data mining is widely used to mine business, engineering, and scientific data. Data mining uses pattern based queries, searches, or other analyses of one or more electronic databases/datasets in order to discover or locate a predictive pattern or anomaly indicative of system failure, criminal or terrorist activity, etc. There are various algorithms, techniques and methods used to mine data; including neural networks, genetic algorithms, decision trees, nearest neighbor method, rule induction association analysis, slice and dice, segmentation, and clustering. These algorithms, techniques and methods used to detect patterns in a dataset, have been used in the development of numerous open source and commercially available products and technology for data mining. Data mining is best realized when latent information in a large quantity of data stored is discovered. No one technique solves all data mining problems; challenges are to select algorithms or methods appropriate to strengthen data/text mining and trending within given datasets. In recent years, throughout industry, academia and government agencies, thousands of data systems have been designed and tailored to serve specific engineering and business needs. Many of these systems use databases with relational algebra and structured query language to categorize and retrieve data. In these systems, data analyses are limited and require prior explicit knowledge of metadata and database relations; lacking exploratory data mining and discoveries of latent information. This presentation introduces MatLab(TradeMark)(MATrix LABoratory), an engineering and scientific data analyses tool to perform data mining. MatLab was originally intended to perform purely numerical calculations (a glorified calculator). Now, in addition to having hundreds of mathematical functions, it is a programming language with hundreds built in standard functions and numerous available toolboxes. MatLab's ease of data processing, visualization and its enormous availability of built in functionalities and toolboxes make it suitable to perform numerical computations and simulations as well as a data mining tool. Engineers and scientists can take advantage of the readily available functions/toolboxes to gain wider insight in their perspective data mining experiments.

Shaykahian, Gholan Ali↗

Software Modules for the Proximity-1 Space Link Interleaved Time Synchronization (PITS) Protocol

The Proximity-1 Space Link Interleaved Time Synchronization (PITS) protocol provides time distribution and synchronization services for space systems. A software prototype implementation of the PITS algorithm has been developed that also provides the test harness to evaluate the key functionalities of PITS with simulated data source and sink. PITS integrates time synchronization functionality into the link layer of the CCSDS Proximity-1 Space Link Protocol. The software prototype implements the network packet format, data structures, and transmit- and receive-timestamp function for a time server and a client. The software also simulates the transmit and receive-time stamp exchanges via UDP (User Datagram Protocol) socket between a time server and a time client, and produces relative time offsets and delay estimates.

Woo, Simon S.↗

Mapping tree canopy cover and canopy height with L-band SAR using LiDAR data and Random Forests

Light detection and ranging (LiDAR) data can provide direct measurements of vegetation structures but are limited by the sparse spatial coverage. Polarimetric synthetic aperture radar (SAR) can perform large-scale high-resolution mapping without weather constraints but the information about vegetation and ground subsurface are mixed in the backscatter data. In this paper, we adopted the Random Forests algorithm to train an upscaling function using tree canopy cover (TCC) and canopy height model (CHM) derived from Goddard’s LiDAR, Hyperspectral and Thermal Imager (G-LiHT) data. The regression model is then applied to the L-band Uninhabited Aerial Vehicle Synthetic Aperture Radar (UAVSAR) data acquired during the 2017 Arctic-Boreal Vulnerability Experiment (ABoVE) airborne campaign to map the TCC and CHM over the Delta Junction area in interior Alaska.

Moghaddam, Mahta↗

Use of Maps, GTE and UARS-MLS Data in Understanding Tropospheric Processes Critical to Model Development

Two of the major problems in using meteorological models to explain observed tropospheric trace constituent distributions and thereby to understand the global budgets of the tracers are to properly define the vertical layered structure in the free atmosphere, and to understand the contribution of advection processes in generating horizontal inhomogeneities at all scales. We proposed to tackle these problems through the examination of an extensive collection of trace constituent data from research and commercial aircraft in conjunction with meteorological data from the European Center for Medium-Range Weather Forecasts. The physical mechanisms responsible for these advection and layering processes were explored and their implications for theories and models assessed. In addition, we calculated examples of how thin layers (not currently resolved by models) affect the radiative heating/cooling rates. We developed an improved algorithm for trace constituent layer detection, and used it to analyze over 100,000 km of ozone and humidity vertical profiles collected by instruments piggybacked on commercial aircraft. We have also performed radiative heating/cooling calculations on some observed layer structures, and have demonstrated that the sharp edges on humidity layers can have strong local effects of self-stabilization (dry layers) or destabilization (wet layers), and have suggested that clear-air turbulence might result from the latter case through convective instability. We also systematically analyzed the mesoscale variabilities, not only of the trace constituents, but also of the aircraft-measured dynamical variables.

Newell, Reginald E.↗

Bayesian chain graph models to characterize microbe-environment dynamics

Microbiome data require statistical models that can simultaneously decode microbes' reaction to the environment and interactions among microbes. While a multiresponse linear regression model seems like a straight-forward solution, we argue that treating it as a graphical model is problematic given that the regression coefficient matrix does not encode the conditional dependence structure between response and predictor nodes. This observation is especially important in biological settings when we have prior knowledge on the edges from specific experimental interventions that can only be properly encoded under a conditional dependence model. Here, we propose a chain graph model with two sets of nodes (predictors and responses) whose solution yields a graph with edges that indeed represent conditional dependence, thus agreeing with the experimenter's intuition on the average behavior of nodes under treatment. The solution to our model is sparse via the Bayesian linear regression (LASSO). In addition, we propose an adaptive extension so that different shrinkages can be applied to different edges to incorporate edge-specific prior knowledge. Our model is computationally inexpensive through an efficient Gibbs sampling algorithm and can account for binary, counting, and compositional responses via an appropriate hierarchical structure. We test the performance of our model in a variety of simulated datasets, thereby showing superior performance to state-of-the-art approaches. We further apply our model to human gut and soil microbial compositional datasets, and we highlight that CG-LASSO can estimate biologically meaningful network structures in the data.

compositional data↗

The parallelism motifs of genomic data analysis

Genomic datasets are growing dramatically as the cost of sequencing continues to decline and small sequencing devices become available. Enormous community databases store and share these data with the research community, but some of these genomic data analysis problems require large-scale computational platforms to meet both the memory and computational requirements. These applications differ from scientific simulations that dominate the workload on high-end parallel systems today and place different requirements on programming support, software libraries and parallel architectural design. For example, they involve irregular communication patterns such as asynchronous updates to shared data structures. We consider several problems in high-performance genomics analysis, including alignment, profiling, clustering and assembly for both single genomes and metagenomes. We identify some of the common computational patterns or ‘motifs’ that help inform parallelization strategies and compare our motifs to some of the established lists, arguing that at least two key patterns, sorting and hashing, are missing. This article is part of a discussion meeting issue ‘Numerical algorithms for high-performance computational science’.

59 BASIC BIOLOGICAL SCIENCES↗

Estimation of Dynamical Parameters in Atmospheric Data Sets

In this study a new technique is used to derive dynamical parameters out of atmospheric data sets. This technique, called the structure tensor technique, can be used to estimate dynamical parameters such as motion, source strengths, diffusion constants or exponential decay rates. A general mathematical framework was developed for the direct estimation of the physical parameters that govern the underlying processes from image sequences. This estimation technique can be adapted to the specific physical problem under investigation, so it can be used in a variety of applications in trace gas, aerosol, and cloud remote sensing. The fundamental algorithm will be extended to the analysis of multi- channel (e.g. multi trace gas) image sequences and to provide solutions to the extended aperture problem. In this study sensitivity studies have been performed to determine the usability of this technique for data sets with different resolution in time and space and different dimensions.

Wenig, Mark O.↗

A Combined Infrared and Microwave Technique for Studying the Diurnal Variation of Rainfall over Amazonia

Over 10 years of continuous data from the Special Sensor microwave Imager (SSM/I) aboard a series of Defense Department satellites has made it possible to construct regional rainfall climatologies at high spatial resolution. Using the Goddard Profiling Algorithm (GPROF), monthly estimates of precipitation were made over the region of northern Brazil, including the Amazon Basin, for 1987 to 1998. GPROF is a physical approach to passive microwave precipitation retrieval, which uses the Goddard Cumulus Ensemble (cloud) model to establish prior probability densities of precipitation structures. Precipitation fields from GPROF were stratified into morning and evening satellite overpasses, and accumulated at monthly intervals at 0.5 degree spatial resolution. Important diurnal effects were noted in the analysis, the most pronounced being a land/sea breeze circulation along the northern coast of Brazil and a mountain/valley circulation along the Andes. There were also indications of morning rainfall maxima along the major rivers, and evening maxima between the rivers. The addition of simultaneous geosynchronous infrared (IR) data leads to the current technique, which takes advantage of the 30 minute sampling and 4 km spatial resolution of the infrared channel and the better physics of the microwave retrieval. The resultant IR method is subsequently used to derive the diurnal variability of rainfall over the Amazon basin, and further, to investigate the relative contribution from its convective and stratiform components.

Negri, Andrew J.↗

Energy landscapes from cryo-EM snapshots: a benchmarking study

Abstract Biomolecules undergo continuous conformational motions, a subset of which are functionally relevant. Understanding, and ultimately controlling biomolecular function are predicated on the ability to map continuous conformational motions, and identify the functionally relevant conformational trajectories. For equilibrium and near-equilibrium processes, function proceeds along minimum-energy pathways on one or more energy landscapes, because higher-energy conformations are only weakly occupied. With the growing interest in identifying functional trajectories, the need for reliable mapping of energy landscapes has become paramount. In response, various data-analytical tools for determining structural variability are emerging. A key question concerns the veracity with which each data-analytical tool can extract functionally relevant conformational trajectories from a collection of single-particle cryo-EM snapshots. Using synthetic data as an independently known ground truth, we benchmark the ability of four leading algorithms to determine biomolecular energy landscapes and identify the functionally relevant conformational paths on these landscapes. Such benchmarking is essential for systematic progress toward atomic-level movies of continuous biomolecular function.

59 BASIC BIOLOGICAL SCIENCES↗

Discovery of structure–property relations for molecules via hypothesis-driven active learning over the chemical space

The discovery of the molecular candidates for application in drug targets, biomolecular systems, catalysts, photovoltaics, organic electronics, and batteries necessitates the development of machine learning algorithms capable of rapid exploration of chemical spaces targeting the desired functionalities. Here, we introduce a novel approach for active learning over the chemical spaces based on hypothesis learning. We construct the hypotheses on the possible relationships between structures and functionalities of interest based on a small subset of data followed by introducing them as (probabilistic) mean functions for the Gaussian process. This approach combines the elements from the symbolic regression methods, such as SISSO and active learning, into a single framework. The primary focus of constructing this framework is to approximate physical laws in an active learning regime toward a more robust predictive performance, as traditional evaluation on hold-out sets in machine learning does not account for out-of-distribution effects which may lead to a complete failure on unseen chemical space. Here, we demonstrate it for the QM9 dataset, but it can be applied more broadly to datasets from both domains of molecular and solid-state materials sciences.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Autonomous Sensor System for Wind Turbine Blade Collision Detection

This paper presents an automated blade collision detection system for use on wind turbines, toward the goal of supporting monitoring and quantitative assessment of wind energy impacts on wildlife. A wireless, multisensor module mounted at the blade root measures surface vibrations, and a blade-mounted camera provides image capture of colliding objects. Using sensor data recorded during field testing of the system on an operational wind turbine, we present the development, training, and testing of automated detection algorithms for collision detection using machine-learning approaches. In particular, we compare the use of a new two-step, anomaly-based classification algorithm with conventional adaptive boosting and amplitude-based detection techniques, where the two-step approach improves average precision for the experimental data set. This integrated sensor and classification systems demonstrates a new approach for automated, on-blade collision detection for wind turbines, with broad utility across structural health monitoring applications.

17 WIND ENERGY↗

A Transformational Natural Gas Fueled Dynamic SOFC for Data Center in-Rack Power (Final Technical Report)

Data centers consume 250TWh or 1% of global electricity use in 2019. This electricity demand is expected to grow exponentially in the future. The current data center power supply relies on electric grids with diesel engines and batteries as backup; the latter is critically important because a sudden loss of power could erase crucial data, causing catastrophic economic loss. However, such a double protection architecture is costly, inefficient and polluting. In search for better in-rack power system, fuel-cell based generators have recently emerged as a promising alternative to diesel engines and batteries because of its potential to be more cost-effective, more efficient and less polluting. Among many types of fuel cells, solid oxide fuel cells stand out to be a front runner because of their ability to directly operate on natural gas that has an existing infrastructure. However, there are several critical challenges facing SOFC generators to meet the rigorous power requirements of data centers: high cost, poor reliability and more importantly, slow response to the datacenters’ dynamic load change. The unexpected overload conditions in data centers can cause fuel starvation; the latter can initiate microcracks in the anode structure, thus jeopardizing the lifetime of the SOFC generator. The current efforts to increase transient power capabilities of traditional SOFCs and therefore protect SOFC stacks from internal damage during transient loading, rely primarily upon mathematical algorithms. One of the challenges to these control methodologies is the physical limitations of the fuel delivery system such as slow response of mass flow controllers to fast power demand.

30 DIRECT ENERGY CONVERSION↗