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DOE OSTI2025

Artificial intelligence driven laser parameter search: Inverse design of photonic surfaces using greedy surrogate-based optimization

Photonic surfaces designed with specific optical characteristics are becoming increasingly crucial for novel energy harvesting and storage systems. The design of these surfaces can be achieved by texturing materials using lasers. The optimal adjustment of laser fabrication parameters to achieve target surface optical properties is an open challenge. Thus, we develop a surrogate-based optimization approach. Our framework employs the Random Forest algorithm to model the forward relationship between the laser fabrication parameters and the resulting optical characteristics. During the optimization process, we use a greedy, prediction-based exploration strategy that iteratively selects batches of laser parameters to be used in experimentation by minimizing the predicted discrepancy between the surrogate model’s outputs and the user-defined target optical characteristics. This strategy allows for efficient identification of optimal fabrication parameters without the need to model the error landscape directly. We demonstrate the efficiency and effectiveness of our approach on two synthetic benchmarks and two specific experimental applications of photonic surface inverse design targets. By calculating the average performance of our algorithm compared to other state of the art optimization methods, we show that our algorithm performs, on average, twice as well across all benchmarks. Additionally, a warm starting inverse design technique for changed target optical characteristics enhances the performance of the introduced approach.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2005

Launch Vehicle Propulsion Design with Multiple Selection Criteria

The approach and techniques described herein define an optimization and evaluation approach for a liquid hydrogen/liquid oxygen single-stage-to-orbit system. The method uses Monte Carlo simulations, genetic algorithm solvers, a propulsion thermo-chemical code, power series regression curves for historical data, and statistical models in order to optimize a vehicle system. The system, including parameters for engine chamber pressure, area ratio, and oxidizer/fuel ratio, was modeled and optimized to determine the best design for seven separate design weight and cost cases by varying design and technology parameters. Significant model results show that a 53% increase in Design, Development, Test and Evaluation cost results in a 67% reduction in Gross Liftoff Weight. Other key findings show the sensitivity of propulsion parameters, technology factors, and cost factors and how these parameters differ when cost and weight are optimized separately. Each of the three key propulsion parameters; chamber pressure, area ratio, and oxidizer/fuel ratio, are optimized in the seven design cases and results are plotted to show impacts to engine mass and overall vehicle mass.

Shelton, Joey D.↗

NASA NTRS2011

A Parametric Testing Environment for Finding the Operational Envelopes of Simulated Guidance Algorithms

The Problem: As NASA missions become ever more complex and subsystems become ever more complicated, testing for correctness becomes progressively more difficult. Exhaustive testing is usually impractical, so how does one select a smaller set of test cases that is effective at finding/analyzing bugs? Solution:(1) Let an analyst pose test-space coverage requirements and then refine these requirements to focus on regions of interest in response to visualized test results. (2) Instead of validating correctness around set points (with Monte Carlo analysis) find and characterize the margins of the performance envelop where the system starts to fail.

treatment learning↗

NASA NTRS2000

A Parallel Genetic Algorithm for Automated Electronic Circuit Design

Parallelized versions of genetic algorithms (GAs) are popular primarily for three reasons: the GA is an inherently parallel algorithm, typical GA applications are very compute intensive, and powerful computing platforms, especially Beowulf-style computing clusters, are becoming more affordable and easier to implement. In addition, the low communication bandwidth required allows the use of inexpensive networking hardware such as standard office ethernet. In this paper we describe a parallel GA and its use in automated high-level circuit design. Genetic algorithms are a type of trial-and-error search technique that are guided by principles of Darwinian evolution. Just as the genetic material of two living organisms can intermix to produce offspring that are better adapted to their environment, GAs expose genetic material, frequently strings of 1s and Os, to the forces of artificial evolution: selection, mutation, recombination, etc. GAs start with a pool of randomly-generated candidate solutions which are then tested and scored with respect to their utility. Solutions are then bred by probabilistically selecting high quality parents and recombining their genetic representations to produce offspring solutions. Offspring are typically subjected to a small amount of random mutation. After a pool of offspring is produced, this process iterates until a satisfactory solution is found or an iteration limit is reached. Genetic algorithms have been applied to a wide variety of problems in many fields, including chemistry, biology, and many engineering disciplines. There are many styles of parallelism used in implementing parallel GAs. One such method is called the master-slave or processor farm approach. In this technique, slave nodes are used solely to compute fitness evaluations (the most time consuming part). The master processor collects fitness scores from the nodes and performs the genetic operators (selection, reproduction, variation, etc.). Because of dependency issues in the GA, it is possible to have idle processors. However, as long as the load at each processing node is similar, the processors are kept busy nearly all of the time. In applying GAs to circuit design, a suitable genetic representation 'is that of a circuit-construction program. We discuss one such circuit-construction programming language and show how evolution can generate useful analog circuit designs. This language has the desirable property that virtually all sets of combinations of primitives result in valid circuit graphs. Our system allows circuit size (number of devices), circuit topology, and device values to be evolved. Using a parallel genetic algorithm and circuit simulation software, we present experimental results as applied to three analog filter and two amplifier design tasks. For example, a figure shows an 85 dB amplifier design evolved by our system, and another figure shows the performance of that circuit (gain and frequency response). In all tasks, our system is able to generate circuits that achieve the target specifications.

Long, Jason D.↗

NASA NTRS2010

Reactive Collision Avoidance Algorithm

The reactive collision avoidance (RCA) algorithm allows a spacecraft to find a fuel-optimal trajectory for avoiding an arbitrary number of colliding spacecraft in real time while accounting for acceleration limits. In addition to spacecraft, the technology can be used for vehicles that can accelerate in any direction, such as helicopters and submersibles. In contrast to existing, passive algorithms that simultaneously design trajectories for a cluster of vehicles working to achieve a common goal, RCA is implemented onboard spacecraft only when an imminent collision is detected, and then plans a collision avoidance maneuver for only that host vehicle, thus preventing a collision in an off-nominal situation for which passive algorithms cannot. An example scenario for such a situation might be when a spacecraft in the cluster is approaching another one, but enters safe mode and begins to drift. Functionally, the RCA detects colliding spacecraft, plans an evasion trajectory by solving the Evasion Trajectory Problem (ETP), and then recovers after the collision is avoided. A direct optimization approach was used to develop the algorithm so it can run in real time. In this innovation, a parameterized class of avoidance trajectories is specified, and then the optimal trajectory is found by searching over the parameters. The class of trajectories is selected as bang-off-bang as motivated by optimal control theory. That is, an avoiding spacecraft first applies full acceleration in a constant direction, then coasts, and finally applies full acceleration to stop. The parameter optimization problem can be solved offline and stored as a look-up table of values. Using a look-up table allows the algorithm to run in real time. Given a colliding spacecraft, the properties of the collision geometry serve as indices of the look-up table that gives the optimal trajectory. For multiple colliding spacecraft, the set of trajectories that avoid all spacecraft is rapidly searched on-line. The optimal avoidance trajectory is implemented as a receding-horizon model predictive control law. Therefore, at each time step, the optimal avoidance trajectory is found and the first time step of its acceleration is applied. At the next time step of the control computer, the problem is re-solved and the new first time step is again applied. This continual updating allows the RCA algorithm to adapt to a colliding spacecraft that is making erratic course changes.

Scharf, Daniel↗

NASA NTRSDate not supplied

Passenger Aggregation Network with Very Efficient Listing (PANVEL) Ridesharing Model for Urban Air Mobility

This paper introduces a ridesharing model useful for examining the role of ridesharing in advancing Urban Air Mobility (UAM) operations. Although the success of UAM will likely require a host of new technologies in aircraft design, airspace management, autonomy, and more, operational innovations like ridesharing may also be key, especially to lower operating costs and attract a broader market. The ridesharing algorithm introduced, termed the Passenger Aggregation Network with Very Efficient Listing (PANVEL) model, estimates trip numbers and passenger occupancy aboard particular aircraft within a UAM network in a metropolitan area. This algorithm is applied within a transportation computational framework to determine the impact of ridesharing on mode choice, passenger travel patterns, and transportation costs. The algorithm aggregates passengers traveling between identical origin-destination pairs, factoring in individual-specific metrics, such as value of time and alternative mode options, to generate high load factors on UAM aircraft. The computational framework simulates passenger mode-choice selections using an effective-cost approach to determine the number of ridesharing UAM-preferred trips, and results with ridesharing are representative of a rough upper bound on UAM ridership potential for a given metro area. A case study in the Cleveland metro area is presented to demonstrate the algorithm and assess ridesharing potential.

advanced air mobility↗

NASA NTRSDate not supplied

Passenger Aggregation Network with Very Efficient Listing (PANVEL) Ridesharing Model for Urban Air Mobility

This presentation introduces a ridesharing model useful for examining the role of ridesharing in advancing Urban Air Mobility (UAM) operations. Although the success of UAM will likely require a host of new technologies in aircraft design, airspace management, autonomy, and more, operational innovations like ridesharing may also be key, especially to lower operating costs and attract a broader market. The ridesharing algorithm introduced, termed the Passenger Aggregation Network with Very Efficient Listing (PANVEL) model, estimates trip numbers and passenger occupancy aboard particular aircraft within a UAM network in a metropolitan area. This algorithm is applied within a transportation computational framework to determine the impact of ridesharing on mode choice, passenger travel patterns, and transportation costs. The algorithm aggregates passengers traveling between identical origin-destination pairs, factoring in individual-specific metrics, such as value of time and alternative mode options, to generate high load factors on UAM aircraft. The computational framework simulates passenger mode-choice selections using an effective-cost approach to determine the number of ridesharing UAM-preferred trips, and results with ridesharing are representative of a rough upper bound on UAM ridership potential for a given metro area. A case study in the Cleveland metro area is presented to demonstrate the algorithm and assess ridesharing potential.

advanced air mobility↗

DOE OSTI2026

EvoDiffMol: evolutionary diffusion framework for 3D molecular design with optimized properties

Designing molecules with specific target properties remains a fundamental challenge in computational chemistry. While existing approaches show promise, most rely on simplified representations like SMILES strings or 2D graphs that lack essential three-dimensional geometric information. We present EvoDiffMol, a computational framework that integrates evolutionary algorithms with three-dimensional diffusion models for property-driven molecular generation. The method operates through adaptive evolutionary optimization, where population-based selection guides the generation process toward desired property landscapes. EvoDiffMol supports both unconstrained molecular design and scaffold-constrained generation that preserves fixed substructures while optimizing complementary regions. Comprehensive evaluation demonstrates exceptional performance, achieving the highest drug-likeness score (0.94) among all compared state-of-the-art methods while maintaining excellent validity, uniqueness, and novelty. Beyond single property optimization, the framework demonstrates flexible multi-property optimization capabilities, simultaneously controlling multiple molecular descriptors including synthetic accessibility, lipophilicity, topological polar surface area, and clinically relevant ADMET properties such as cardiotoxicity (hERG) and intestinal permeability (Caco-2). This adaptability spans from simple descriptors to practical pharmaceutical endpoints without requiring complete model retraining. The framework achieves precise control over target property values, generating molecules with properties closely matching specified targets for both single and multiple descriptors. Scaffold-constrained experiments preserve fixed molecular cores while maintaining effective property optimization. The three-dimensional representation offers advantages in maintaining structural validity during iterative optimization, with potential for geometry-aware applications in materials science and drug discovery.

3D molecular generation↗

NASA NTRS2012

Cryogenic Photogrammetry and Radiometry for the James Webb Space Telescope Microshutters

The James Webb Space Telescope (JWST) relies on several innovations to complete its five year mission. One vital technology is microshutters, the programmable field selectors that enable the Near Infrared Spectrometer (NIRSpec) to perform multi-object spectroscopy. Mission success depends on acquiring spectra from large numbers of galaxies by positioning shutter slits over faint targets. Precise selection of faint targets requires field selectors that are both high in contrast and stable in position. We have developed test facilities to evaluate microshutter contrast and alignment stability at their 35K operating temperature. These facilities used a novel application of image registration algorithms to obtain non-contact, sub-micron measurements in cryogenic conditions. The cryogenic motion of the shutters was successfully characterized. Optical results also demonstrated that shutter contrast far exceeds the NIRSpec requirements. Our test program has concluded with the delivery of a flight-qualified field selection subsystem to the NIRSpec bench.

Chambers, Victor J.↗

NASA NTRS1991

Multi-frequency and polarimetric radar backscatter signatures for discrimination between agricultural crops at the Flevoland experimental test site

We describe the calibration and analysis of multi-frequency, multi-polarization radar backscatter signatures over an agriculture test site in the Netherlands. The calibration procedure involved two stages: in the first stage, polarimetric and radiometric calibrations (ignoring noise) were carried out using square-base trihedral corner reflector signatures and some properties of the clutter background. In the second stage, a novel algorithm was used to estimate the noise level in the polarimetric data channels by using the measured signature of an idealized rough surface with Bragg scattering (the ocean in this case). This estimated noise level was then used to correct the measured backscatter signatures from the agriculture fields. We examine the significance of several key parameters extracted from the calibrated and noise-corrected backscatter signatures. The significance is assessed in terms of the ability to uniquely separate among classes from 13 different backscatter types selected from the test site data, including eleven different crops, one forest and one ocean area. Using the parameters with the highest separation for a given class, we use a hierarchical algorithm to classify the entire image. We find that many classes, including ocean, forest, potato, and beet, can be identified with high reliability, while the classes for which no single parameter exhibits sufficient separation have higher rates of misclassification. We expect that modified decision criteria involving simultaneous consideration of several parameters increase performance for these classes.

Freeman, A.↗

NASA NTRS2003

Estimating Uncertainty in GPCP and TRMM Multi-Satellite Precipitation Estimates

One of the high-priority problems in satellite precipitation estimation is developing algorithms for estimating the errors in precipitation retrievals by individual sensors and subsequent multi-satellite combinations. Classically, we distinguish between "random" and "bias" errors, which do and do not, respectively average to zero over a "big enough" time/space sample. The current operational GPCP and TRMM multi-satellite algorithms are nearly unique in estimating random error for the monthly precipitation estimates from individual sensor systems (including gauge), following Huffman, and then making multi-sensor combinations. No routinely operational global precipitation produces estimates of bias error. Subsequently, a similar scheme has been followed to provide random error estimates for the Multi-satellite Precipitation Analysis (MPA) being computed in real time and after real time for TRMM. The Huffman algorithm for random error is briefly reviewed, including a discussion of the limitations imposed on the algorithm by standard monthly precipitation data sets. Starting from a very simple theoretical treatment of the histogram of precipitation samples in a month, an equation is developed that depends on the estimated average precipitation rate for the month, the number of samples in the month, and two constants. The constants are set separately for each source of precipitation estimate (such as "raingauge") by calibration at selected ground sites. We discuss recent work validating the random error estimates to highlight the successes and limitations of this first-generation approach. We then consider what information is needed from the individual sensor algorithms to facilitate additional accuracy in the estimation of random errors across the time/space span of climate regimes which a global estimation system must handle. In addition, the thorny issue of estimating bias is raised. Finally, the role of error estimates (and the qualitative errors!) in creating combinations of precipitation estimates from different individual sensors is discussed. This issue is particularly important when fine scales in space and time are being considered, say the 0.25 x 0.25-deg 3-hourly estimates in the MPA.

Huffman, G. J.↗

NASA NTRS1992

Optimal design of compact spur gear reductions

The optimal design of compact spur gear reductions includes the selection of bearing and shaft proportions in addition to gear mesh parameters. Designs for single mesh spur gear reductions are based on optimization of system life, system volume, and system weight including gears, support shafts, and the four bearings. The overall optimization allows component properties to interact, yielding the best composite design. A modified feasible directions search algorithm directs the optimization through a continuous design space. Interpolated polynomials expand the discrete bearing properties and proportions into continuous variables for optimization. After finding the continuous optimum, the designer can analyze near optimal designs for comparison and selection. Design examples show the influence of the bearings on the optimal configurations.

Savage, M.↗

DOE OSTI2019

Ab Initio Computation of Rotationally-Averaged Pump–Probe X-ray and Electron Diffraction Signals

We develop a new algorithm for the computation of the rotationally averaged elastic molecular diffraction signal for the cases of perpendicular or parallel pump–probe geometries. The algorithm first collocates the charge density from an arbitrary ab initio wave function onto a Becke quadrature grid [A. Becke, J. Chem. Phys. 1988, 88, 2457], providing a high-fidelity multiresolution representation of the charge density. A double sum is then performed over the Becke grid points, and the interaction between points computed using the scattering kernels of Williamson and Zewail [J. C. Williamson and A. H. Zewail, J. Phys. Chem. 1994, 98, 2766]. These kernels analytically average over the molecular orientations with the cos 2 γ selection factor appropriate for one-photon dipole absorption in a perpendicular pump–probe geometry. We demonstrate that the method is converged with small grids containing <500 points/atom. We implement the algorithm on a GPU for increased efficiency and emonstrate the algorithm for molecules with up to a few dozen atoms. We explore the accuracy of the independent atom model (IAM) by comparison with our new and more accurate method. We also investigate the possibility of detecting signatures of electronic transitions in polyatomic pump–probe diffraction experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Queue wait time prediction in high performance computing (HPC) systems

High Performance Computing (HPC) systems are critical enablers for groundbreaking scientific research across various domains. Efficient resource allocation, facilitated by job scheduling, is paramount for maximizing the utilization of HPC systems. However, the variability in wait times for queued jobs poses challenges for users, necessitating accurate job wait time estimation. This paper explores the influence of job characteristics, including job size (the number of nodes requested and walltime), the queue to which the job is submitted and other resource requirements, on job wait times in leadership-class HPC systems. Focusing on the Theta Cray XC40 and Polaris machines at Argonne National Laboratory, the study evaluates the performance of different supervised learning algorithms in predicting job wait times. It also evaluates the impact of data preprocessing, including outlier detection, Principal Component Analysis (PCA), and feature selection, on the performance of wait time prediction models. The findings reveal insights into the relationship between job characteristics and wait times, offering a foundation for optimizing resource allocation and enhancing user experience. The methodologies and tools developed in this study are adaptable to other leadership-class HPC systems, providing a valuable contribution to the broader HPC community aiming to improve job scheduling efficiency and user satisfaction.

Okafor, Nwamaka↗

DOE OSTI2018

Occupancy prediction through machine learning and data fusion of environmental sensing and Wi-Fi sensing in buildings

Occupancy information is crucial to building facility design, operation, and energy efficiency. Many studies propose the use of environmental sensors (such as carbon dioxide, air temperature, and relative humidity sensors) and radio-frequency sensors (Wi-Fi networks) to monitor, assess, and predict occupancy information for buildings. As many methods have been developed and a variety of sensory data sources are available, establishing a proper selection of model and data source is critical to the successful implementation of occupancy prediction systems. This study compared three popular machine learning algorithms, including k-nearest neighbors (kNN), support vector machine (SVM), and artificial neural network (ANN), combined with three data sources, including environmental data, Wi-Fi data, and fused data, to optimize the occupancy models’ performance in various scenarios. Three error measurement metrics, the mean average error (MAE), mean average percentage error (MAPE), and root mean squared error (RMSE), have been employed to compare the models’ accuracies. Examined with an on-site experiment, the results suggest that the ANN-based model with fused data has the best performance, while the SVM model is more suitable with Wi-Fi data. The results also indicate that, comparing with independent data sources, the fused data set does not necessarily improve model accuracy but shows a better robustness for occupancy prediction.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2023

Uncertain characterization of reservoir fluids due to brittleness of equation of state regression

Equations of state (EoS) play a central role in modeling the phase equilibrium of fluid mixtures. Their parameterization involves fitting a model to experimental data, i.e., solving a nonlinear, non-convex, multivariate optimization problem. The latter requires one to select design variables, domains of definition for each variable, and weights assigned to individual measurements. We demonstrate that subjective choices of an optimization algorithm and an initial guess also impact the regression process. Consequently, EoS predictions are fundamentally uncertain even after the EoS tuning to a limited set of experimental data points. We demonstrate this observation for two hydrocarbon reservoir fluids, in which five properties of the heaviest carbon fraction are treated as design variables. While all the optimization algorithms and initial guesses match experimental data for the gas and liquid properties, the resulting EoS parameterizations lead to dramatically different predictions of the fluid’s thermophysical behavior in the unsampled pressure and temperature regions. In conclusion, we propose the probabilistic treatment of design variables to quantify the predictive uncertainty of the resulting fluid models.

15 GEOTHERMAL ENERGY↗

DOE OSTI2018

A link-node reformulation of ridesharing user equilibrium with network design

Though the conventional network design is extensively studied, the network design problem for ridesharing, in particular, the deployment of high-occupancy toll (HOT) lanes, remains understudied. Here this paper focuses on one type of network design problem as to whether existing roads should be retrofit into HOT lanes. It is a continuous bi-level mathematical program with equilibrium constraints. The lower level problem is ridesharing user equilibrium (RUE). To reduce the problem size and facilitate computation, we reformulate RUE in the link-node representation. Then we extend the RUE framework to accommodate the presence of HOT lanes and tolls. Algorithms are briefly discussed and numerical examples are illustrated on the Braess network and the Sioux Falls network, respectively. Results show that carefully selecting the deployment of HOT lanes can improve the overall system travel time.

42 ENGINEERING↗

DOE OSTI2017

Predicting novel substrates for enzymes with minimal experimental effort with active learning

Enzymatic substrate promiscuity is more ubiquitous than previously thought, with significant consequences for understanding metabolism and its application to biocatalysis. This realization has given rise to the need for efficient characterization of enzyme promiscuity. Enzyme promiscuity is currently characterized with a limited number of human-selected compounds that may not be representative of the enzyme's versatility. While testing large numbers of compounds may be impractical, computational approaches can exploit existing data to determine the most informative substrates to test next, thereby more thoroughly exploring an enzyme's versatility. Here, to demonstrate this, we used existing studies and tested compounds for four different enzymes, developed support vector machine (SVM) models using these datasets, and selected additional compounds for experiments using an active learning approach. SVMs trained on a chemically diverse set of compounds were discovered to achieve maximum accuracies of similar to 80% using similar to 33% fewer compounds than datasets based on all compounds tested in existing studies. Active learning-selected compounds for testing resolved apparent conflicts in the existing training data, while adding diversity to the dataset. Finally, the application of these algorithms to wide arrays of metabolic enzymes would result in a library of SVMs that can predict high-probability promiscuous enzymatic reactions and could prove a valuable resource for the design of novel metabolic pathways.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗