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At least 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Machine learning-guided discovery of polymer membranes for CO 2 separation with genetic algorithm

Designing polymer membranes with high gas permeability and selectivity is a difficult multi-task constrained problem due to the trade-off between these two properties. In this work, we present a machine learning (ML) driven genetic algorithm to tackle the design problem of polymer membranes for CO 2 separation from N 2 and O 2 . Using literature data of permeability for three gases, we constructed multiple ML models with different fingerprinting featurization schemes to predict gas permeabilities. Then, we employed a genetic algorithm to design new polymers and evaluated their performance using our ML models. We were able to identify new polymer membranes that are promising for both CO 2 /N 2 and CO 2 /O 2 separations. Further, the top discovered polymers are predicted to have high glass transition temperatures. Similarly, the pyridine functionality was found in ≈20% of the predicted polymers. This framework can be used to design polymers for any application involving constrained optimization. Finally, we outlined the challenges and opportunities with using ML guided data-driven inverse design of polymers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Simplifying Energy Efficiency for Homeowners - Results from a California Utility's Pilot Study of a Scalable Solution to Assess Retrofit and Solar Opportunities: Preprint

For homeowners, typical choices to reduce net energy use in their homes include: upgrading their home with a tailored efficiency retrofit or investing in roof-top solar. Determining the unique combination of these options that will provide the most cost-effective solution requires analysis for each home. This analysis needs to be presented in a simple and actionable way to homeowners. The solution should also be easily scalable to thousands of homes to enable utilities to better target efficiency program options and support solar installations. Sacramento Municipal Utility District (SMUD) piloted a new tool developed by Vistar Energy called XeroHome that automates the assessment of energy efficiency and solar opportunities in existing homes. XeroHome demonstrates an approach to using building energy modeling, energy use data analytics and homeowner engagement to identify and target energy efficiency opportunities at scale. XeroHome uses automation to build an EnergyPlus model for each home, based on information from public data sources such as property assessment records, building permit records, aerial/satellite photography, and template models derived from ResStock. Utilizing cloud computing, machine learning and optimization algorithms, energy upgrade packages are ranked by cost-effectiveness for each home and presented over an interactive web-portal. This paper discusses SMUD's pilot project using XeroHome to conduct analysis for 1,500 existing homes in Sacramento, CA. Development of XeroHome's advanced analytics capabilities are discussed in the context of applicability for utility programs.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2018

Simplifying Energy Efficiency for Homeowners - Results from a California Utility's Pilot Study of a Scalable Solution to Assess Retrofit and Solar Opportunities

For homeowners, typical choices to reduce net energy use in their homes include: upgrading their home with a tailored efficiency retrofit or investing in roof-top solar. Determining the unique combination of these options that will provide the most cost-effective solution requires analysis for each home. This analysis needs to be presented in a simple and actionable way to homeowners. The solution should also be easily scalable to thousands of homes to enable utilities to better target efficiency program options and support solar installations. Sacramento Municipal Utility District (SMUD) piloted a new tool developed by Vistar Energy called XeroHome that automates the assessment of energy efficiency and solar opportunities in existing homes. XeroHome demonstrates an approach to using building energy modeling, energy use data analytics and homeowner engagement to identify and target energy efficiency opportunities at scale. XeroHome uses automation to build an EnergyPlus model for each home, based on information from public data sources such as property assessment records, building permit records, aerial/satellite photography, and template models derived from ResStock. Utilizing cloud computing, machine learning and optimization algorithms, energy upgrade packages are ranked by cost-effectiveness for each home and presented over an interactive web-portal. This paper discusses SMUD's pilot project using XeroHome to conduct analysis for 1,500 existing homes in Sacramento, CA. Development of XeroHome's advanced analytics capabilities are discussed in the context of applicability for utility programs.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2015

Machine Learning for Big Data: A Study to Understand Limits at Scale

This report aims to empirically understand the limits of machine learning when applied to Big Data. We observe that recent innovations in being able to collect, access, organize, integrate, and query massive amounts of data from a wide variety of data sources have brought statistical data mining and machine learning under more scrutiny, evaluation and application for gleaning insights from the data than ever before. Much is expected from algorithms without understanding their limitations at scale while dealing with massive datasets. In that context, we pose and address the following questions How does a machine learning algorithm perform on measures such as accuracy and execution time with increasing sample size and feature dimensionality? Does training with more samples guarantee better accuracy? How many features to compute for a given problem? Do more features guarantee better accuracy? Do efforts to derive and calculate more features and train on larger samples worth the effort? As problems become more complex and traditional binary classification algorithms are replaced with multi-task, multi-class categorization algorithms do parallel learners perform better? What happens to the accuracy of the learning algorithm when trained to categorize multiple classes within the same feature space? Towards finding answers to these questions, we describe the design of an empirical study and present the results. We conclude with the following observations (i) accuracy of the learning algorithm increases with increasing sample size but saturates at a point, beyond which more samples do not contribute to better accuracy/learning, (ii) the richness of the feature space dictates performance - both accuracy and training time, (iii) increased dimensionality often reflected in better performance (higher accuracy in spite of longer training times) but the improvements are not commensurate the efforts for feature computation and training and (iv) accuracy of the learning algorithms drop significantly with multi-class learners training on the same feature matrix and (v) learning algorithms perform well when categories in labeled data are independent (i.e., no relationship or hierarchy exists among categories).

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2022

Toward autonomous laboratories: Convergence of artificial intelligence and experimental automation

The ever-increasing demand for novel materials with superior properties inspires retrofitting traditional research paradigms in the era of artificial intelligence and automation. An autonomous experimental platform (AEP) has emerged as an exciting research frontier that achieves full autonomy via integrating data-driven algorithms such as machine learning (ML) with experimental automation in the material development loop from synthesis, characterization, and analysis, to decision making. In this review, we started with a primer to describe how to develop data-driven algorithms for solving material problems. Then, we systematically summarized recent progress on automated material synthesis, ML-enabled data analysis, and decision-making. Finally, we discussed the challenges and opportunities in an endeavor to develop the next-generation AEP for ultimately realizing an autonomous or self-driving laboratory. In conclusion, this review will provide insights for researchers aiming to learn the frontier of ML in materials science and deploy AEP in their labs for accelerating material development.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Machine Learning for Dynamic Test Sensor Placement

There are multiple different algorithms to perform modal test sensor placement optimization: effective independence, residual kinetic energy, iterative Guyan reduction, genetic algorithms, or a brute-force methodology. However, any of these methods may be computationally expensive, especially for structural models with a large number of degrees of freedom. Given the high-cost and the need to optimize the solution, modal sensor placement is a great application for machine learning (ML) algorithms. In this paper, we will apply ML algorithms to determine the optimal sensor locations for simple and complex structures. We will also discuss the benefits and drawbacks of using machine learning over other sensor placement algorithms.

Kelsey Buckles↗
NASA NTRSDate not supplied

Where IMERG Goes Next: Version 08 and Beyond

With the Version 07 (V07) Integrated Multi-satellitE Retrievals for GPM (IMERG) algorithm finalized and production initiated, the focus turns to enhancements for Version 08. These include innovations not included in V07 due to time constraints, plus issues revealed by the initial V07 products. One high priority is to evaluate and revise the schemes in V07 that rectify temporal artifacts caused by the time interpolation that fills the gaps between the various passive microwave (PMW) sensor overpasses. A second priority is to improve the homogeneity between the TRMM and GPM eras by characterizing differences between the two eras, determining the causes of these differences, and applying corrections as feasible, perhaps by enforcing spatial scale consistency (an overarching issue). Certainly, we must account for GPROF and the Combined Radar-Radiometer Algorithm converting to Machine Learning schemes in V08. Other priority topics include additional automated quality control for artifacts in the IR brightness temperatures and PMW precipitation fields, revisions to the specification algorithm for the probability of liquid precipitation, and accommodating new PMW sensors, which include the next generation of small-sats. We also consider the post-V08 landscape; the final GPM reprocessing will be restricted to fixing known code or algorithmic errors. Nonetheless, there are several data sources on the horizon to consider, including more small-sat PMW radiometers, AVHRR-based precipitation estimates (most useful in high latitudes), and the ISCCP-Next Generation and GEO-Ring projects that could provide easy access to multiple geosynchronous satellite channels and enable significantly improved algorithms compared to GEO-IR alone.

George J. Huffman↗
DOE OSTI2021

Value of Information and Data Management Platform Promoting Modern Data Analysis Utilization. STTR Phase I, Final Technical Report

The immense growth in weather and river sensor data availability along with increases in computational power and algorithmic sophistication have enabled the widespread application of physical, machine learning, and artificial intelligence algorithms to river forecasting. The forecasts produced by widely varying model approaches are inherently limited in different ways, such as by the number and quality of training observations, producing biased predictions that achieve optimal skill only over specific ranges of weather and river conditions. Thus, despite the growing availability and new sources of forecasts, hydropower owners cannot fully leverage the information because they lack an effective mechanism to determine the “best” forecast for given conditions or objectives. Tools are needed to consolidate forecast information, demonstrate skill, and extract optimal forecast guidance from the range of possibilities. Such tools will increase uptake and beneficial use of the growing wealth of forecast information, and lead to improved operating decisions, optimal power generation, and enhanced system value. This research proposes to improve the value of forecasts by developing a broadly accessible verification framework and applying machine learning techniques to identify the ‘best’ forecast from an ensemble of sources given the current weather, river, and operating conditions.

13 HYDRO ENERGY↗
DOE OSTI2021

Stabilization of the 81-channel coherent beam combination using machine learning

We develop a rapidly converging algorithm for stabilizing a large channel-count diffractive optical coherent beam combination. An 81-beam combiner is controlled by a novel, machine-learning based, iterative method to correct the optical phases, operating on an experimentally calibrated numerical model. A neural-network is trained to detect phase errors based on interference pattern recognition of uncombined beams adjacent to the combined one. Due to the non-uniqueness of solutions in the full space of possible phases, the network is trained within a limited phase perturbation/error range. This also reduces the number of samples needed for training. Simulations have proven that the network can converge in one step for small phase perturbations. When the trained neural-network is applied to a realistic case of 360 degree full range, an iterative scheme exploits random walking at the beginning, with the accuracy of prediction on phase feedback direction, to allow the neural-network to step into the training range for fast convergence. This neural-network-based iterative method of phase detection works tens of times faster than the commonly used stochastic parallel gradient descent approach (SPGD) using a single-detector and random dither when both are tested with random phase perturbations.

Wang, Dan↗
DOE OSTI2024

Dark Energy Survey Deep Field photometric redshift performance and training incompleteness assessment

Context. The determination of accurate photometric redshifts (photo-zs) in large imaging galaxy surveys is key for cosmological studies. One of the most common approaches are machine learning techniques. These methods require a spectroscopic or reference sample to train the algorithms. Attention has to be paid to the quality and properties of these samples since they are key factors in the estimation of reliable photo-zs. Aims. The goal of this work is to calculate the photo-zs for the Y3 DES Deep Fields catalogue using the DNF machine learning algorithm. Moreover, we want to develop techniques to assess the incompleteness of the training sample and metrics to study how incompleteness affects the quality of photometric redshifts. Finally, we are interested in comparing the performance obtained with respect to the EAzY template fitting approach on Y3 DES Deep Fields catalogue. Methods. We have emulated -- at brighter magnitude -- the training incompleteness with a spectroscopic sample whose redshifts are known to have a measurable view of the problem. We have used a principal component analysis to graphically assess incompleteness and to relate it with the performance parameters provided by DNF. Finally, we have applied the results about the incompleteness to the photo-z computation on Y3 DES Deep Fields with DNF and estimated its performance. Results. The photo-zs for the galaxies on DES Deep Fields have been computed with the DNF algorithm and added to the Y3 DES Deep Fields catalogue. They are available at https://des.ncsa.illinois.edu/releases/y3a2/Y3deepfields. Some techniques have been developed to evaluate the performance in the absence of "true" redshift and to assess completeness. We have studied... (Partial abstract)

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Communication-Avoiding Parallel Sparse-Dense Matrix-Matrix Multiplication

Multiplication of a sparse matrix with a dense matrix is a building block of an increasing number of applications in many areas such as machine learning and graph algorithms. However, most previous work on parallel matrix multiplication considered only both dense or both sparse matrix operands. This paper analyzes the communication lower bounds and compares the communication costs of various classic parallel algorithms in the context of sparse-dense matrix-matrix multiplication. We also present new communication-avoiding algorithms based on a 1D decomposition, called 1.5D, which - while suboptimal in dense-dense and sparse-sparse cases - outperform the 2D and 3D variants both theoretically and in practice for sparse-dense multiplication. Our analysis separates one-time costs from per iteration costs in an iterative machine learning context. Experiments demonstrate speedups up to 100x over a baseline 3D SUMMA implementation and show parallel scaling over 10 thousand cores.

Koanantakool, Penporn↗
DOE OSTI2021

Bond order predictions using deep neural networks

Machine learning is an extremely powerful tool for the modern theoretical chemist since it provides a method for bypassing costly algorithms for solving the Schrödinger equation. Already, it has proven able to infer molecular and atomic properties such as charges, enthalpies, dipoles, excited state energies, and others. Most of these machine learning algorithms proceed by inferring properties of individual atoms, even breaking down total molecular energy into individual atomic contributions. In this paper, we introduce a modified version of the Hierarchically Interacting Particle Neural Network (HIP-NN) capable of making predictions on the bonds between atoms rather than on the atoms themselves. We train the modified HIP-NN to infer bond orders for a large number of small organic molecules as computed via the Natural Bond Orbital package. We demonstrate that the trained model is extensible to molecules much larger than those in the training set by studying its performance on the COMP6 dataset. This method has applications in cheminformatics and force field parameterization and opens a promising future for machine learning models to predict other quantities that are defined between atoms such as density matrix elements, Hamiltonian parameters, and molecular reactivities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

On the Use of Satellite Nightlights for Power Outages Prediction

Hurricanes are a dominant disaster in the Caribbean, always causing serious power outages throughout the islands. Hurricane Maria was a prime example, causing unimaginable destruction of the power infrastructure of Puerto Rico (PR). Consequently, one month after the hurricane landfall, approximately 80% of the population was still without power. After an event of such massive destruction, the electric power restoration process progresses very slowly. This timeline can be improved using power outage (PO) forecast models that help identify the vulnerable places before the hurricane landfall. Generally, these models are trained with historical power outages records, associated data on weather conditions, and additional information about the natural and built environments. However, PO records are often difficult to acquire, and, in many instances, the power utility companies may not record them. This study utilizes a satellite-based Visible Infrared Imaging Radiometer Suite (VIIRS) night light data product as a surrogate for the power delivery to predict hurricane-induced PO in areas having limited to nonexistent historical data records. The processed satellite data is then used along with geographic variables, and simulated weather data to formulate machine learning-based algorithms to predict PO for future hurricane events. These models are applied and validated in the context of the PR catastrophic storm, Hurricane Maria.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Particle Filter Based Inference Testing

The primary intent of PAR-FIT (Particle Filter based Inference Testing) is to provide hard inductive evidence that a machine learning model is capable and proven for an individual test input. By examining training data used to form the underlying model functional correlation, an estimate of the reliability that a model will make the correct prediction can be made. The Sequential Probability Ratio Test is used to derive a qualitative evaluation for reliability based on hypothesis testing. The PAR-FIT framework achieves this by implementing a particle filter and the sequential probability ratio test algorithms on the machine learning model training data to determine relevancy of new individual test samples to the training dataset. The kernel function evaluates the local proximity and density of training data used to derive a prediction outcome. Particles are used to probabilistically determine which training data to evaluate for proximity. For test samples that are within a close proximity to and surrounded by multiple training data points, the evaluated reliability of the prediction is high. For test samples that are anomalies not represented by the training dataset, in low density data clusters, or are far from existing data points, the evaluated reliability is low as insufficient training evidence exists to suggest the model is capable of making the correct prediction. Sequential Probability Ratio Test is further used to determine when a hypothesis on whether a signal can be rejected or accepted for use. The ratio test collects sequence information from the particle filter to test whether the signal is anomalous or normal via hypothesis testing of the underlying distributions.

Chen, Edward [Idaho National Laboratory (INL), Ida↗
DOE OSTI2018

DEGAS: Dynamic Exascale Global Address Space Programming Environments

The Dynamic, Exascale Global Address Space programming environment (DEGAS) project will develop the next generation of programming models and runtime systems to meet the challenges of Exascale computing. The Berkeley part of the project concentrated on communication-optimal code generation to optimize speed and energy efficiency by reducing data movement. Our work developed communication lower bounds, and/or communication avoiding algorithms (that either meet the lower bound, or do much less communication than their conventional counterparts) for a variety of algorithms, including linear algebra, machine learning and genomics. The Berkeley part of the project concentrated on communication-optimal code generation to optimize speed and energy efficiency by reducing data movement. Our work developed communication lower bounds, and/or communication avoiding algorithms (that either meet the lower bound, or do much less communication than their conventional counterparts) for a variety of algorithms, including linear algebra, machine learning and genomics.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Modular performance prediction for scientific workflows using Machine Learning

Scientific workflows provide an opportunity for declarative computational experiment design in an intuitive and efficient way. A distributed workflow is typically executed on a variety of resources, and it uses a variety of computational algorithms or tools to achieve the desired outcomes. Such a variety imposes additional complexity in scheduling these workflows on large scale computers. As computation becomes more distributed, insights into expected workload that a workflow presents become critical for effective resource allocation. In this paper, we present a modular framework that leverages Machine Learning for creating precise performance predictions of a workflow. The central idea is to partition a workflow in such a way that makes the task of forecasting each atomic unit manageable and gives us a way to combine the individual predictions efficiently. We recognize a combination of an executable and a specific physical resource as a single module. This gives us a handle to characterize workload and machine power as a single unit of prediction. Overall, our modular technique of creating atomic modules and deployment of longest-path approach to estimate workflow performance, allows the framework to adapt to highly complex nested directed acyclic workflows and scale to new scenarios, since it does not make assumptions of underlying workflow structure. We present performance estimation results of independent workflow modules executed on the XSEDE SDSC Comet cluster using various Machine Learning algorithms. The results provide insights into the behavior and effectiveness of different algorithms in the context of scientific workflow performance prediction.

97 MATHEMATICS AND COMPUTING↗