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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.

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All sourcesNASA NTRSDOE OSTI
NASA NTRS1971

Digital adaptive sampling.

Discussion of digital adaptive sampling, which is consistently better than fixed sampling in noise-free cases. Adaptive sampling is shown to be feasible and, it is considered, should be studied further. It should be noted that adaptive sampling is a class of variable rate sampling in which the variability depends on system signals. Digital rather than analog laws should be studied, because cases can arise in which the analog signals are not even available. An extremely important problem is implementation.

Breazeale, G. J.↗
DOE OSTI2018

Quantitative comparison of adaptive sampling methods for protein dynamics

Adaptive sampling methods, often used in combination with Markov state models, are becoming increasingly popular for speeding up rare events in simulation such as molecular dynamics (MD) without biasing the system dynamics. Several adaptive sampling strategies have been proposed, but it is not clear which methods perform better for different physical systems. Here, we present a systematic evaluation of selected adaptive sampling strategies on a wide selection of fast folding proteins. The adaptive sampling strategies were emulated using models constructed on already existing MD trajectories. We provide theoretical limits for the sampling speed-up and compare the performance of different strategies with and without using some a priori knowledge of the system. The results show that for different goals, different adaptive sampling strategies are optimal. In order to sample slow dynamical processes such as protein folding without a priori knowledge of the system, a strategy based on the identification of a set of metastable regions is consistently the most efficient, while a strategy based on the identification of microstates performs better if the goal is to explore newer regions of the conformational space. Interestingly, the maximum speed-up achievable for the adaptive sampling of slow processes increases for proteins with longer folding times, encouraging the application of these methods for the characterization of slower processes, beyond the fast-folding proteins considered here.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A comprehensive study of non-adaptive and residual-based adaptive sampling for physics-informed neural networks

Physics-informed neural networks (PINNs) have shown to be effective tools for solving both forward and inverse problems of partial differential equations (PDEs). PINNs embed the PDEs into the loss of the neural network using automatic differentiation, and this PDE loss is evaluated at a set of scattered spatio-temporal points (called residual points). The location and distribution of these residual points are highly important to the performance of PINNs. However, in the existing studies on PINNs, only a few simple residual point sampling methods have mainly been used. Here, we present a comprehensive study of two categories of sampling for PINNs: non-adaptive uniform sampling and adaptive nonuniform sampling. We consider six uniform sampling methods, including (1) equispaced uniform grid, (2) uniformly random sampling, (3) Latin hypercube sampling, (4) Halton sequence, (5) Hammersley sequence, and (6) Sobol sequence. We also consider a resampling strategy for uniform sampling. To improve the sampling efficiency and the accuracy of PINNs, we propose two new residual-based adaptive sampling methods: residual-based adaptive distribution (RAD) and residual-based adaptive refinement with distribution (RAR-D), which dynamically improve the distribution of residual points based on the PDE residuals during training. Hence, we have considered a total of 10 different sampling methods, including six non-adaptive uniform sampling, uniform sampling with resampling, two proposed adaptive sampling, and an existing adaptive sampling. We extensively tested the performance of these sampling methods for four forward problems and two inverse problems in many setups. Our numerical results presented in this study are summarized from more than 6000 simulations of PINNs. Here, we show that the proposed adaptive sampling methods of RAD and RAR-D significantly improve the accuracy of PINNs with fewer residual points for both forward and inverse problems. Furthermore, the results obtained in this study can also be used as a practical guideline in choosing sampling methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

General-Surrogate Adaptive Sampling Using Interquartile Range for Design Space Exploration

Abstract A surrogate model is a common tool to approximate system response at untested points for design space exploration. Adaptive sampling has been studied for improving the accuracy of surrogates iteratively by introducing additional samples (simulations and experiments). New samples are often selected based on the estimated uncertainty in the design space. While some surrogates such as kriging have readily available uncertainty models for their predictions, other surrogates do not. Consequently, there have been studies of using the process of leaving-samples-out (LSO) used in cross-validation tools to estimate prediction uncertainty, such as the universal prediction distribution (UPD). In this paper, an adaptive sampling scheme for general surrogates is proposed based on LSO, similar to cross-validation and interquartile range (IQR). Multiple submodels are first developed from LSO. The uncertainty is then estimated from the IQR of these surrogates at a given point. New samples are added iteratively at the point with maximum IQR for design space exploration. The proposed scheme is illustrated using kriging, radial basis function, and neural network surrogates. The proposed scheme is evaluated using four algebraic test functions. Multiple sets of initial samples were produced to account for randomness. For these test functions, the proposed scheme was found to be more accurate and robust than kriging with its own uncertainty model. The proposed scheme was more accurate than the UPD for three out of the four test functions. For a fixed number of samples, the IQR-based adaptive sampling also proved to be more accurate than all-at-once sampling in most cases even when the estimated uncertainty was only mildly correlated with prediction errors.

Engineering↗
DOE OSTI2026

Adaptive Sampling Trust Region Method for Bi-fidelity Simulation Optimization [SWR-25-166]

Adaptive Sampling Trust Region Method for Bi-fidelity Simulation Optimization aims to demonstrate the effect of adaptive sampling-based bi-fidelity stochastic trust region method (ASTRO-BFDF). ASTRO-BFDF, derived from a derivative-free adaptive sampling trust-region optimization (ASTRO-DF) (Shashaani et al. 2018, Ha and Shashaani 2023), intended to efficiently solve the bi-fidelity simulation optimization.

Mueller, Juliane [National Laboratory of the Rocki↗
DOE OSTI2023

An adaptive sampling augmented Lagrangian method for stochastic optimization with deterministic constraints

The primary goal of this paper is to provide an efficient solution algorithm based on the augmented Lagrangian framework for optimization problems with a stochastic objective function and deterministic constraints. Our main contribution is combining the augmented Lagrangian framework with adaptive sampling, resulting in an efficient optimization methodology validated with practical examples. To achieve the presented efficiency, here we consider inexact solutions for the augmented Lagrangian subproblems, and through an adaptive sampling mechanism, we control the variance in the gradient estimates. Furthermore, we analyze the theoretical performance of the proposed scheme by showing equivalence to a gradient descent algorithm on a Moreau envelope function, and we prove sublinear convergence for convex objectives and linear convergence for strongly convex objectives with affine equality constraints. The worst-case sample complexity of the resulting algorithm, for an arbitrary choice of penalty parameter in the augmented Lagrangian function, is $\mathscr{O}$(ϵ -3-δ ) , where ϵ > 0 is the expected error of the solution and δ > 0 is a user-defined parameter. If the penalty parameter is chosen to be $\mathscr{O}$(ϵ -1 ), we demonstrate that the result can be improved to $\mathscr{O}$(ϵ -2 ) , which is competitive with the other methods employed in the literature. Moreover, if the objective function is strongly convex with affine equality constraints, we obtain $\mathscr{O}$(ϵ -1 log(1/ϵ)) complexity. Finally, we empirically verify the performance of our adaptive sampling augmented Lagrangian framework in machine learning optimization and engineering design problems, including topology optimization of a heat sink with environmental uncertainty.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Preliminary EDS Liquid Sample Adapter Design Assurance Testing

A new liquid sample adapter design for the Explosive Destruction Systems has been developed. The design features a semi-transparent fluoropolymer tube coupled to the vessel high pressure sample valve with a closing quick connect fitting. The sample tubes are the pressure-limiting component. The tubes were hydrostatically tested to establish failure characteristics and pressure limits at ambient and operational temperatures. A group of tubes from two manufacturing lots were tested to determine the consistency of the commercial part. An upper pressure limit was determined for typical operations.

42 ENGINEERING↗
DOE OSTI2022

Adaptive Sampling for In Situ Cloud Probe (Final Report)

Clouds play a leading role in the Earth's global energy and solar radiation balance and hydrological cycle. Improving cloud models requires detailed information on the cloud microphysical properties, such as droplet size distribution and number density, liquid water content and cloud composition (droplets, ice particles), which can only be provided by aerial in situ measurements. However, for many atmospheric measurement instruments, the lack of flexibility in selecting the operational mode during operation can lead to uncertainties in sampling and measurement characteristics under continuously varying atmospheric conditions. This SBIR project is developing an advanced, compact optical imaging technology for in situ characterization of cloud hydrometeors. The development involves a deep modification of the existing Mesa Photonics’ Cloud Droplet Measurement System (CDMS) in order to implement real-time automatic adaptive sampling based on the acquired in situ data and environmental parameters. The new system, CDMS-2, implements two measurement modes: side-scatter imaging for smaller hydrometeors and direct bright-field-illumination imaging for larger hydrometeors in a significantly larger sample volume. The system measures the droplet size distribution (DSD) and number density with an added capability of discriminating between liquid water and ice hydrometeors (based on polarization-resolved side-scatter imaging). The instrument will implement automatic switching or alternating between the regular side-scatter imaging mode and sparse/large hydrometeor mode (based on the acquired data). Other adaptive sampling capabilities include variable sample volume and dynamic range (based on the measured DSD). The preferred deployment platforms are uncrewed aircraft systems (UAS) and tethered balloon/kite systems (TBS). The Phase I project achieved (or exceeded) the goals listed in the Work Plan. A CDMS-2 laboratory prototype implementing the polarization-resolved side-scatter imaging mode and direct bright-field-illumination imaging mode was designed and built. Additional capabilities included the variable illumination pulse energy and sample volume. The smallest detectable droplet diameter was improved to 3–4 μm (from the nominal 10 μm value specified for the original CDMS). Discrimination between water droplets and ice particles was experimentally demonstrated. The Phase I prototype was extensively tested and calibrated in the laboratory and also tested in the Pi Cloud Chamber at Michigan Technological University (MTU). The two intensive experimental campaigns at MTU provided unique opportunities of testing the CDMS-2 laboratory prototype under realistic warm and mixed-phase cloud conditions (stable for long periods of time), testing different sampling modes and intercomparing the CDMS-2 prototype to other co-located cloud characterization instruments. The Phase I project successfully demonstrated the feasibility of the proposed technology and identified the engineering challenges of designing a field deployable prototype instrument in Phase II. The Phase I study provides a solid basis for development, characterization and field-testing of the proposed advanced cloud probe with adaptive sampling in Phase II followed by commercialization of the technology in Phase III.

47 OTHER INSTRUMENTATION↗
NASA NTRS2005

Accurate Biomass Estimation via Bayesian Adaptive Sampling

The following concepts were introduced: a) Bayesian adaptive sampling for solving biomass estimation; b) Characterization of MISR Rahman model parameters conditioned upon MODIS landcover. c) Rigorous non-parametric Bayesian approach to analytic mixture model determination. d) Unique U.S. asset for science product validation and verification.

Wheeler, Kevin R.↗
DOE OSTI2019

Adaptive Sample Preparation and Target Fabrication for High-Throughput Materials Science

High-repetition-rate brilliant and coherent light sources are significantly increasing the rate at which scientific experiments can be performed. An investment in transformative technologies to make samples of condensed matter could enable a paradigm shift for that field or open new exciting frontiers in high-energy density science (HEDS). This will especially be true for dynamic materials in extremes research or HEDS, where the repetition rate for placing samples into extreme environments is increasing and the samples or targets are irreversibly destroyed in each experiment. Research teams that are able to implement solutions to all aspects of the experimental process and enable a paradigm of high-throughput science will have the greatest success and impact. There are two different directions for adaptive samples. One is research when the number of experiments can be greatly increased with increased volume, such as in high energy density science. The other is when flexibility and agility can aid Bayesian optimization computational methods and speed up the discovery process, as with materials science. Conducting a similar equation-of-state (EOS) experiment took three years on the OMEGA laser facility, compared to five days of shifts at the LCLS XFEL. New materials with improved properties have been found by guided optimization of experimental science. Adaptive sample preparation and target fabrication can create a tremendous return on scientific investment. High-throughput enabling precision science is also a desirable goal. To address these issues, we sought a diverse set of innovative participants who had ideas of how to achieve this paradigm shift. We invited 42 researchers from a variety of disciplines and fields to attend a workshop in College Station, Texas, May 14–16, 2019. Many of the participants had never been in the same room before, and most found it very exciting to hear about new and different research. The goal was twofold: to define the challenges, i.e., “what would we like to be able to do and why it is difficult to do so,” and to describe the progress, approaches and capabilities, as well as the vision, “what we could do if we had more support.”

36 MATERIALS SCIENCE↗
DOE OSTI2023

Multisensor Agile Adaptive Sampling (MAAS): A Methodology to Collect Radar Observations of Convective Cell Life Cycle

Abstract Multisensor Agile Adaptive Sampling (MAAS), a smart sensing framework, was adapted to increase the likelihood of observing the vertical structure (with little to no gaps), spatial variability (at subkilometer scale), and temporal evolution (at ∼2-min resolution) of convective cells. This adaptation of MAAS guided two mechanically scanning C-band radars (CSAPR2 and CHIVO) by automatically analyzing the latest NEXRAD data to identify, characterize, track, and nowcast the location of all convective cells forming in the Houston domain. MAAS used either a list of predetermined rules or real-time user input to select a convective cell to be tracked and sampled by the C-band radars. The CSAPR2 tracking radar was first tasked to collect three sector plan position indicator (PPI) scans toward the selected cell. Edge computer processing of the PPI scans was used to identify additional targets within the selected cell. In less than 2 min, both the CSAPR2 and CHIVO radars were able to collect bundles of three to six range–height indicator (RHI) scans toward different targets of interest within the selected cell. Bundles were successively collected along the path of cell advection for as long as the cell met a predetermined set of criteria. Between 1 June and 30 September 2022 over 315 000 vertical cross-section observations were collected by the C-band radars through ∼1300 unique isolated convective cells, most of which were observed for over 15 min of their life cycle. To the best of our knowledge, this dataset, collected primarily through automatic means, constitutes the largest dataset of its kind.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Adaptive sampling quasi-Newton methods for zeroth-order stochastic optimization

Here, we consider unconstrained stochastic optimization problems with no available gradient information. Such problems arise in settings from derivative-free simulation optimization to reinforcement learning. We propose an adaptive sampling quasi-Newton method where we estimate the gradients using finite differences of stochastic function evaluations within a common random number framework. We develop modified versions of a norm test and an inner product quasi-Newton test to control the sample sizes used in the stochastic approximations and provide global convergence results to the neighborhood of a locally optimal solution. We present numerical experiments on simulation optimization problems to illustrate the performance of the proposed algorithm. When compared with classical zeroth-order stochastic gradient methods, we observe that our strategies of adapting the sample sizes significantly improve performance in terms of the number of stochastic function evaluations required.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Derivative-free stochastic optimization via adaptive sampling strategies

In this paper, we present a novel derivative-free framework for solving unconstrained stochastic optimization problems. Many problems in fields ranging from simulation optimization to reinforcement learning to quantum computing involve settings where only stochastic function values are obtained via a zeroth-order oracle, which has no available gradient information and necessitates the usage of derivative-free optimization methodologies. Our approach includes estimating gradients using stochastic function evaluations and integrating adaptive sampling techniques to control the accuracy in these stochastic approximations. Our framework encapsulates several gradient estimation techniques, including standard finite-difference, Gaussian smoothing, sphere smoothing, randomized coordinate finite-difference, and randomized subspace finite-difference methods. We provide theoretical convergence guarantees for our framework and analyze the worst-case iteration and sample complexities associated with each gradient estimation method. Finally, we demonstrate the empirical performance of the methods on logistic regression and nonlinear least squares problems.

Adaptive sampling↗
DOE OSTI2018

Impala: A Flexible Adaptive Sampling Algorithm for Active Learning

The Implicit Potential Active Learning Algorithm, or impala, is a novel approach to adaptive sampling that allows for the blending of multiple independent query strategies into a common batch active learning framework. This methodology is agnostic to both the underlying learning model and the employed query strategies. In essence, impala treats query strategies as potential functions, which are combined into a probability of candidate selection. The end result is a flexible algorithm that can dynamically balance exploration and exploitation whose inherent variability guards against over-zealous greedy searching.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Simulation driven adaptive sampling for neutron-diffraction based strain mapping of additively manufactured parts

Neutron diffraction based strain mapping is a useful technique for measuring residual strains in additively manufactured (AM) metal parts. The measurement is traditionally done by scanning the sample in a point-wise raster pattern to extract the strain at each position. Since the overall scan can span several hours, adaptive sampling approaches using Bayesian optimization based on Gaussian process (BO-GP) regression have been introduced—demonstrating that even with a fraction of the typically made measurements the dominant strain patterns in the sample can be reconstructed. However, the parameters of the BO-GP algorithm have to be carefully chosen for best performance, and the movement time between arbitrary points can offset the time savings from a reduced number of measurement locations. In this paper, we propose algorithms to refine the BO-GP based methods by using simulations of strain patterns in AM parts based on the materials and the process used to print them. We demonstrate that the simulated strain patterns can be used to help choose better parameters for the BO-GP based framework—leading to low reconstruction error for the final strain pattern. Furthermore, we show that the strain mapping experiment can be initialized with a sampling pattern learnt from the simulation data and ordered to reduce movement time, dramatically enabling reduction in the overall time required to run the baseline BO-GP method.

Gaussian process regression↗
DOE OSTI2023

A parallel, distributed memory implementation of the adaptive sampling configuration interaction method

The many-body simulation of quantum systems is an active field of research that involves several different methods targeting various computing platforms. Many methods commonly employed, particularly coupled cluster methods, have been adapted to leverage the latest advances in modern high-performance computing. Selected configuration interaction (sCI) methods have seen extensive usage and development in recent years. However, the development of sCI methods targeting massively parallel resources has been explored only in a few research works. Here, we present a parallel, distributed memory implementation of the adaptive sampling configuration interaction approach (ASCI) for sCI. In particular, we will address the key concerns pertaining to the parallelization of the determinant search and selection, Hamiltonian formation, and the variational eigenvalue calculation for the ASCI method. Load balancing in the search step is achieved through the application of memory-efficient determinant constraints originally developed for the ASCI-PT2 method. The presented benchmarks demonstrate near optimal speedup for ASCI calculations of Cr 2 (24e, 30o) with 10 6 , 10 7 , and 3 × 10 8 variational determinants on up to 16 384 CPUs. Importantly, to the best of the authors’ knowledge, this is the largest variational ASCI calculation to date.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method

Recent advances in selected configuration interaction methods have made them competitive with the most accurate techniques available and, hence, creating an increasingly powerful tool for solving quantum Hamiltonians. In this work, we build on recent advances from the adaptive sampling configuration interaction (ASCI) algorithm. We show that a useful paradigm for generating efficient selected CI/exact diagonalization algorithms is driven by fast sorting algorithms, much in the same way iterative diagonalization is based on the paradigm of matrix vector multiplication. We present several new algorithms for all parts of performing a selected CI, which includes new ASCI search, dynamic bit masking, fast orbital rotations, fast diagonal matrix elements, and residue arrays. The ASCI search algorithm can be used in several different modes, which includes an integral driven search and a coefficient driven search. The algorithms presented here are fast and scalable, and we find that because they are built on fast sorting algorithms they are more efficient than all other approaches we considered. After introducing these techniques, we present ASCI results applied to a large range of systems and basis sets to demonstrate the types of simulations that can be practically treated at the full-CI level with modern methods and hardware, presenting double- and triple-ζ benchmark data for the G1 data set. The largest of these calculations is Si$_2$H$_6$ which is a simulation of 34 electrons in 152 orbitals. We also present some preliminary results for fast deterministic perturbation theory simulations that use hash functions to maintain high efficiency for treating large basis sets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

CASSCF with Extremely Large Active Spaces Using the Adaptive Sampling Configuration Interaction Method

The complete active space self-consistent field (CASSCF) method is the principal approach employed for studying strongly correlated systems. However, exact CASSCF can only be performed on small active spaces of ~20 electrons in ~20 orbitals due to exponential growth in the computational cost. Here, we show that employing the Adaptive Sampling Configuration Interaction (ASCI) method as an approximate Full CI solver in the active space allows CASSCF-like calculations within chemical accuracy (<1 kcal/mol for relative energies) in active spaces with more than ~50 active electrons in ~50 active orbitals, significantly increasing the sizes of systems amenable to accurate multiconfigurational treatment. The main challenge with using any selected CI-based approximate CASSCF is the orbital optimization problem; they tend to exhibit large numbers of local minima in orbital space due to their lack of invariance to active–active rotations (in addition to the local minima that exist in exact CASSCF). We highlight methods that can avoid spurious local extrema as a practical solution to the orbital optimization problem. We employ ASCI-SCF to demonstrate a lack of polyradical character in moderately sized periacenes with up to 52 correlated electrons and compare against heat-bath CI on an iron porphyrin system with more than 40 correlated electrons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗