Search NASA⌕ Search

SEARCH · Search NASA

Results for “algorithmic”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

A revised partiality model and post-refinement algorithm for X-ray free-electron laser data

An updated partiality model and post-refinement algorithm for XFEL snapshot diffraction data is presented and confirmed by observing anomalous density for S atoms at an X-ray wavelength of 1.3 Å. Research towards using X-ray free-electron laser (XFEL) data to solve structures using experimental phasing methods such as sulfur single-wavelength anomalous dispersion (SAD) has been hampered by shortcomings in the diffraction models for X-ray diffraction from FELs. Owing to errors in the orientation matrix and overly simple partiality models, researchers have required large numbers of images to converge to reliable estimates for the structure-factor amplitudes, which may not be feasible for all biological systems. Here, data for cytoplasmic polyhedrosis virus type 17 (CPV17) collected at 1.3 Å wavelength at the Linac Coherent Light Source (LCLS) are revisited. A previously published definition of a partiality model for reflections illuminated by self-amplified spontaneous emission (SASE) pulses is built upon, which defines a fraction between 0 and 1 based on the intersection of a reflection with a spread of Ewald spheres modelled by a super-Gaussian wavelength distribution in the X-ray beam. A method of post-refinement to refine the parameters of this model is suggested. This has generated a merged data set with an overall discrepancy (by calculating the R{sub split} value) of 3.15% to 1.46 Å resolution from a 7225-image data set. The atomic numbers of C, N and O atoms in the structure are distinguishable in the electron-density map. There are 13 S atoms within the 237 residues of CPV17, excluding the initial disordered methionine. These only possess 0.42 anomalous scattering electrons each at 1.3 Å wavelength, but the 12 that have single predominant positions are easily detectable in the anomalous difference Fourier map. It is hoped that these improvements will lead towards XFEL experimental phase determination and structure determination by sulfur SAD and will generally increase the utility of the method for difficult cases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Transfer learning for smart buildings: A critical review of algorithms, applications, and future perspectives

Smart buildings play a crucial role toward decarbonizing society, as globally buildings emit about one-third of greenhouse gases. In the last few years, machine learning has achieved a notable momentum that, if properly harnessed, may unleash its potential for advanced analytics and control of smart buildings, enabling the technique to scale up for supporting the decarbonization of the building sector. In this perspective, transfer learning aims to improve the performance of a target learner exploiting knowledge in related environments. The present work provides a comprehensive overview of transfer learning applications in smart buildings, classifying and analyzing 77 papers according to their applications, algorithms, and adopted metrics. The study identified four main application areas of transfer learning: (1) building load prediction, (2) occupancy detection and activity recognition, (3) building dynamics modeling, and (4) energy systems control. Furthermore, the review highlighted the role of deep learning in transfer learning applications that has been used in more than half of the analyzed studies. The paper also discusses how to integrate transfer learning in a smart building's ecosystem, identifying, for each application area, the research gaps and guidelines for future research directions.

Pinto, G↗
DOE OSTI2022

Pareto Optimization of Oligomer Polarizability and Dipole Moment Using a Genetic Algorithm

High-performance electronic components are highly sought after in order to produce increasingly smaller and cheaper electronic devices. Drawing inspiration from inorganic dielectric materials, in which both polarizability and polarization contribute, organic materials can also maximize both. For a large set of small molecules drawn from PubChem, a Pareto-like front appears between the polarizability and dipole moment, indicating the presence of an apparent trade-off between these two properties. We tested this balance in π-conjugated materials by searching for novel conjugated hexamers with simultaneously large polar- izabilities and dipole moments with potential use for dielectric materials. Using a genetic algorithm (GA) screening technique in conjunction with an approximate density functional tight-binding method for property calculations, we were able to efficiently search chemical space for optimal hexamers. Given the scope of chemical space, using the GA technique saves considerable time and resources by speeding up molecular searches compared to a systematic search. Here, we also explored the underlying structure–function relationships, including sequence and monomer properties, that characterize large polarizability and dipole moment regimes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Communication: Active space decomposition with multiple sites: Density matrix renormalization group algorithm

We extend the active space decomposition method, recently developed by us, to more than two active sites using the density matrix renormalization group algorithm. The fragment wave functions are described by complete or restricted active-space wave functions. Numerical results are shown on a benzene pentamer and a perylene diimide trimer. It is found that the truncation errors in our method decrease almost exponentially with respect to the number of renormalization states M, allowing for numerically exact calculations (to a few μE{sub h} or less) with M = 128 in both cases. This rapid convergence is because the renormalization steps are used only for the interfragment electron correlation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1980

Scheduling Algorithm for Mission Planning and Logistics Evaluation (SAMPLE). Volume 3: The GREEDY algorithm

The functional specifications, functional design and flow, and the program logic of the GREEDY computer program are described. The GREEDY program is a submodule of the Scheduling Algorithm for Mission Planning and Logistics Evaluation (SAMPLE) program and has been designed as a continuation of the shuttle Mission Payloads (MPLS) program. The MPLS uses input payload data to form a set of feasible payload combinations; from these, GREEDY selects a subset of combinations (a traffic model) so all payloads can be included without redundancy. The program also provides the user a tutorial option so that he can choose an alternate traffic model in case a particular traffic model is unacceptable.

Dupnick, E.↗
NASA NTRS2006

Genetic Algorithm for Optimization: Preprocessor and Algorithm

Genetic algorithm (GA) inspired by Darwin's theory of evolution and employed to solve optimization problems - unconstrained or constrained - uses an evolutionary process. A GA has several parameters such the population size, search space, crossover and mutation probabilities, and fitness criterion. These parameters are not universally known/determined a priori for all problems. Depending on the problem at hand, these parameters need to be decided such that the resulting GA performs the best. We present here a preprocessor that achieves just that, i.e., it determines, for a specified problem, the foregoing parameters so that the consequent GA is a best for the problem. We stress also the need for such a preprocessor both for quality (error) and for cost (complexity) to produce the solution. The preprocessor includes, as its first step, making use of all the information such as that of nature/character of the function/system, search space, physical/laboratory experimentation (if already done/available), and the physical environment. It also includes the information that can be generated through any means - deterministic/nondeterministic/graphics. Instead of attempting a solution of the problem straightway through a GA without having/using the information/knowledge of the character of the system, we would do consciously a much better job of producing a solution by using the information generated/created in the very first step of the preprocessor. We, therefore, unstintingly advocate the use of a preprocessor to solve a real-world optimization problem including NP-complete ones before using the statistically most appropriate GA. We also include such a GA for unconstrained function optimization problems.

Sen, S. K.↗
DOE OSTI2014

Dual-energy cone-beam CT with a flat-panel detector: Effect of reconstruction algorithm on material classification

Purpose: Cone-beam CT (CBCT) with a flat-panel detector (FPD) is finding application in areas such as breast and musculoskeletal imaging, where dual-energy (DE) capabilities offer potential benefit. The authors investigate the accuracy of material classification in DE CBCT using filtered backprojection (FBP) and penalized likelihood (PL) reconstruction and optimize contrast-enhanced DE CBCT of the joints as a function of dose, material concentration, and detail size. Methods: Phantoms consisting of a 15 cm diameter water cylinder with solid calcium inserts (50–200 mg/ml, 3–28.4 mm diameter) and solid iodine inserts (2–10 mg/ml, 3–28.4 mm diameter), as well as a cadaveric knee with intra-articular injection of iodine were imaged on a CBCT bench with a Varian 4343 FPD. The low energy (LE) beam was 70 kVp (+0.2 mm Cu), and the high energy (HE) beam was 120 kVp (+0.2 mm Cu, +0.5 mm Ag). Total dose (LE+HE) was varied from 3.1 to 15.6 mGy with equal dose allocation. Image-based DE classification involved a nearest distance classifier in the space of LE versus HE attenuation values. Recognizing the differences in noise between LE and HE beams, the LE and HE data were differentially filtered (in FBP) or regularized (in PL). Both a quadratic (PLQ) and a total-variation penalty (PLTV) were investigated for PL. The performance of DE CBCT material discrimination was quantified in terms of voxelwise specificity, sensitivity, and accuracy. Results: Noise in the HE image was primarily responsible for classification errors within the contrast inserts, whereas noise in the LE image mainly influenced classification in the surrounding water. For inserts of diameter 28.4 mm, DE CBCT reconstructions were optimized to maximize the total combined accuracy across the range of calcium and iodine concentrations, yielding values of ∼88% for FBP and PLQ, and ∼95% for PLTV at 3.1 mGy total dose, increasing to ∼95% for FBP and PLQ, and ∼98% for PLTV at 15.6 mGy total dose. For a fixed iodine concentration of 5 mg/ml and reconstructions maximizing overall accuracy across the range of insert diameters, the minimum diameter classified with accuracy >80% was ∼15 mm for FBP and PLQ and ∼10 mm for PLTV, improving to ∼7 mm for FBP and PLQ and ∼3 mm for PLTV at 15.6 mGy. The results indicate similar performance for FBP and PLQ and showed improved classification accuracy with edge-preserving PLTV. A slight preference for increased smoothing of the HE data was found. DE CBCT discrimination of iodine and bone in the knee was demonstrated with FBP and PLTV at 6.2 mGy total dose. Conclusions: For iodine concentrations >5 mg/ml and detail size ∼20 mm, material classification accuracy of >90% was achieved in DE CBCT with both FBP and PL at total doses <10 mGy. Optimal performance was attained by selection of reconstruction parameters based on the differences in noise between HE and LE data, typically favoring stronger smoothing of the HE data, and by using penalties matched to the imaging task (e.g., edge-preserving PLTV in areas of uniform enhancement)

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2015

Hybrid discrete/continuum algorithms for stochastic reaction networks

Direct solutions of the Chemical Master Equation (CME) governing Stochastic Reaction Networks (SRNs) are generally prohibitively expensive due to excessive numbers of possible discrete states in such systems. To enhance computational efficiency we develop a hybrid approach where the evolution of states with low molecule counts is treated with the discrete CME model while that of states with large molecule counts is modeled by the continuum Fokker–Planck equation. The Fokker–Planck equation is discretized using a 2nd order finite volume approach with appropriate treatment of flux components. The numerical construction at the interface between the discrete and continuum regions implements the transfer of probability reaction by reaction according to the stoichiometry of the system. The performance of this novel hybrid approach is explored for a two-species circadian model with computational efficiency gains of about one order of magnitude.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Fast synchronization-free algorithms for parallel sparse triangular solves with multiple right-hand sides

The sparse triangular solve kernels, SpTRSV and SpTRSM, are important building blocks for a number of numerical linear algebra routines. Parallelizing SpTRSV and SpTRSM on today's many-core platforms, such as GPUs, is not an easy task since computing a component of the solution may depend on previously computed components, enforcing a degree of sequential processing. As a consequence, most existing work introduces a preprocessing stage to partition the components into a group of level-sets or colour-sets so that components within a set are independent and can be processed simultaneously during the subsequent solution stage. However, this class of methods requires a long preprocessing time as well as significant runtime synchronization over-heads between the sets. To address this, we

HPC↗