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NASA NTRS2006

Active Learning with Irrelevant Examples

Active learning algorithms attempt to accelerate the learning process by requesting labels for the most informative items first. In real-world problems, however, there may exist unlabeled items that are irrelevant to the user's classification goals. Queries about these points slow down learning because they provide no information about the problem of interest. We have observed that when irrelevant items are present, active learning can perform worse than random selection, requiring more time (queries) to achieve the same level of accuracy. Therefore, we propose a novel approach, Relevance Bias, in which the active learner combines its default selection heuristic with the output of a simultaneously trained relevance classifier to favor items that are likely to be both informative and relevant. In our experiments on a real-world problem and two benchmark datasets, the Relevance Bias approach significantly improved the learning rate of three different active learning approaches.

machine learning↗

DOE OSTI2024

Decomposition and Algorithmic Approaches for Solving Large-Scale Process Family Design Problems

Our most recent work expands the water desalination case study from 76 variants to 10,897 variants using the equation-oriented model built in Pyomo as part of the PARETO project. Using the discretization formulation presented in Stinchfield (2024a), rather than solving for all 10,897 variants simultaneously, we decompose the formulation into subproblems containing subsets of variants from the process family. We solve the overall problem with Progressive Hedging (PH) deployed in parallel on a distributed HPC cluster using the open-source Python package mpi-sppy (Knueven et al., 2023). This approach allowed us to solve this process family design problem to ~1.5% relative optimality gap in about 5 hours; in comparison, Gurobi reached ~50% relative optimality gap in about 6 hours (Stinchfield et al., 2024b). However, this approach still requires discretization of the common unit module design ranges; additionally, PH acts as a heuristic for MILP’s with gap-closing capabilities. Ideally, we would not have to use ML surrogates or discretization to solve this problem, instead solving the process family design problem with the equation-oriented model directly to achieve the most accurate results. However, recall that we did not consider solving the MINLP directly due to complexity and size. In this work, we aim to decompose and solve this large-scale MINLP using a Structured Nonlinear Global Optimization algorithm presented by Cao and Zavala (2019).

Stinchfield, Georgia↗

DOE OSTI2024

Machine learning-guided design, synthesis, and characterization of atomically dispersed electrocatalysts

The recent integration of machine learning into materials design has revolutionized the understanding of structure–property relationships and optimization of material properties beyond the trial-and-error paradigm. On one hand, machine learning has significantly accelerated the development of atomically dispersed metal-nitrogen-carbon (M-N-C) electrocatalysts, which traditionally heavily relied on heuristic approaches. On the other hand, the primary challenge of leveraging machine learning to expedite M-N-C materials discovery lies in the cost associated with data collection. Here, we review recent machine learning integration strategies for M-N-C catalyst development, including discussions on the typical algorithms such as symbolic regression and convolutional neural networks employed for the theoretical design, synthesis optimization via active learning, and advanced microscopy characterization. Subsequently, we provide our perspective on potential near-future directions for furthering machine learning-assisted development of new M-N-C catalysts and elucidating the complex physicochemical mechanisms governing the selectivity, activity, and durability in this class of materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRSDate not supplied

Planning Satellite Swarm Measurements for Climate Models: Comparing Dynamic Constraint Processing and MILP Methods

We present D-SHIELD, a challenging climate science application to plan coordinated measurements (observations) for a constellation of satellites, each containing two different sensors, each with 61 pointing angle options. The L-band and P-band radar sensors collect data fed into a soil moisture model which tracks and predicts soil moisture across 1.67 million Ground Positions (GP). Soil moisture is an important predictor of wildfires, and then a predictor of floods, landslides and debris flow after a fire. Each measurement covers multiple GP due to the sensor footprint. Each GP has a "model error" which represents the uncertainty of the the soil moisture state prediction. Model error changes at different rates for each GP as the time since last observation increases and after significant events like rain. The planner's goal is to select measurements which maximize soil moisture model improvement (reduce model uncertainty). This problem is combinatorically explosive, involving many degrees of freedom for planner choices. Good domain heuristics can find solutions within a reasonable time for our application needs but cannot be proven optimal. In this paper we compare two different planning approaches to this problem: Dynamic Constraint Processing (DCP) and Mixed Integer Linear Programming (MILP). We match inputs and metrics for both DCP and MILP algorithms to enable a direct apples-to-apples comparison. We demonstrate and discuss the trades between DCP flexibility and performance vs. MILP's promise of provable optimality.

Rich Levinson↗

NASA NTRS2010

Tuning Parameters in Heuristics by Using Design of Experiments Methods

With the growing complexity of today's large scale problems, it has become more difficult to find optimal solutions by using exact mathematical methods. The need to find near-optimal solutions in an acceptable time frame requires heuristic approaches. In many cases, however, most heuristics have several parameters that need to be "tuned" before they can reach good results. The problem then turns into "finding best parameter setting" for the heuristics to solve the problems efficiently and timely. One-Factor-At-a-Time (OFAT) approach for parameter tuning neglects the interactions between parameters. Design of Experiments (DOE) tools can be instead employed to tune the parameters more effectively. In this paper, we seek the best parameter setting for a Genetic Algorithm (GA) to solve the single machine total weighted tardiness problem in which n jobs must be scheduled on a single machine without preemption, and the objective is to minimize the total weighted tardiness. Benchmark instances for the problem are available in the literature. To fine tune the GA parameters in the most efficient way, we compare multiple DOE models including 2-level (2k ) full factorial design, orthogonal array design, central composite design, D-optimal design and signal-to-noise (SIN) ratios. In each DOE method, a mathematical model is created using regression analysis, and solved to obtain the best parameter setting. After verification runs using the tuned parameter setting, the preliminary results for optimal solutions of multiple instances were found efficiently.

Arin, Arif↗

NASA NTRS1994

Producing Satisfactory Solutions to Scheduling Problems: An Iterative Constraint Relaxation Approach

One drawback to using constraint-propagation in planning and scheduling systems is that when a problem has an unsatisfiable set of constraints such algorithms typically only show that no solution exists. While, technically correct, in practical situations, it is desirable in these cases to produce a satisficing solution that satisfies the most important constraints (typically defined in terms of maximizing a utility function). This paper describes an iterative constraint relaxation approach in which the scheduler uses heuristics to progressively relax problem constraints until the problem becomes satisfiable. We present empirical results of applying these techniques to the problem of scheduling spacecraft communications for JPL/NASA antenna resources.

Constraint Satisfaction Problems CSP constraint pr↗

DOE OSTI2026

Towards a self-driving trigger at the LHC: adaptive response in real time

Real-time data filtering and selection—or trigger—systems at high-throughput scientific facilities such as the experiments at the Large Hadron Collider must process extremely high-rate data streams under stringent bandwidth, latency, and storage constraints. Yet these systems are typically designed as static, hand-tuned menus of selection criteria grounded in prior knowledge and simulation. In this work, we further explore the concept of a self-driving trigger, an autonomous data-filtering framework that reallocates resources and adjusts thresholds dynamically in real-time to optimize signal efficiency, rate stability, and computational cost as instrumentation and environmental conditions evolve. We introduce a benchmark ecosystem to emulate realistic collider scenarios and demonstrate real-time optimization of a menu including canonical energy sum triggers as well as modern anomaly-detection algorithms that target non-standard event topologies using machine learning. Using simulated data streams and publicly available collision data from the Compact Muon Solenoid experiment, we demonstrate the capability to dynamically and automatically optimize trigger performance under specific cost objectives without manual retuning. Our adaptive strategy shifts trigger design from static menus with heuristic tuning to intelligent, automated, data-driven control, unlocking greater flexibility and discovery potential in future high-energy physics analyses.

Emami, Shaghayegh [Michigan U.] (ORCID:00090007589↗

NASA NTRS1971

An application of artificial intelligence to the interpretation of mass spectra.

Description of the DENDRAL (Dendritic Algorithm) project, the objectives of which were to base the computer program on an alogorithm that generates an exhaustive, nonredundant list of all the structural isomers of a given chemical composition, and to devise a computer program that would perform an organic structure determination, given a molecular formula and a mass spectrum. This program is called 'Heuristic DENDRAL' and it operates by using the known structure/spectrum correlations to constrain the DENDRAL isomer generator to produce a single isomer for that composition. The collaboration of chemists and computer scientists has produced a tool of some practical utility from the chemical viewpoint, and an interesting program from the viewpoint of artificial intelligence.

Buchanan, B. G.↗

NASA NTRS1989

Minimizing distortion and internal forces in truss structures by simulated annealing

Inaccuracies in the length of members and the diameters of joints of large truss reflector backup structures may produce unacceptable levels of surface distortion and member forces. However, if the member lengths and joint diameters can be measured accurately it is possible to configure the members and joints so that root-mean-square (rms) surface error and/or rms member forces is minimized. Following Greene and Haftka (1989) it is assumed that the force vector f is linearly proportional to the member length errors e(sub M) of dimension NMEMB (the number of members) and joint errors e(sub J) of dimension NJOINT (the number of joints), and that the best-fit displacement vector d is a linear function of f. Let NNODES denote the number of positions on the surface of the truss where error influences are measured. The solution of the problem is discussed. To classify, this problem was compared to a similar combinatorial optimization problem. In particular, when only the member length errors are considered, minimizing d(sup 2)(sub rms) is equivalent to the quadratic assignment problem. The quadratic assignment problem is a well known NP-complete problem in operations research literature. Hence minimizing d(sup 2)(sub rms) is is also an NP-complete problem. The focus of the research is the development of a simulated annealing algorithm to reduce d(sup 2)(sub rms). The plausibility of this technique is its recent success on a variety of NP-complete combinatorial optimization problems including the quadratic assignment problem. A physical analogy for simulated annealing is the way liquids freeze and crystallize. All computational experiments were done on a MicroVAX. The two interchange heuristic is very fast but produces widely varying results. The two and three interchange heuristic provides less variability in the final objective function values but runs much more slowly. Simulated annealing produced the best objective function values for every starting configuration and was faster than the two and three interchange heuristic.

Kincaid, Rex K.↗

NASA NTRS1994

Knowledge-Based Manufacturing and Structural Design for a High Speed Civil Transport

The aerospace industry is currently addressing the problem of integrating manufacturing and design. To address the difficulties associated with using many conventional procedural techniques and algorithms, one feasible way to integrate the two concepts is with the development of an appropriate Knowledge-Based System (KBS). The authors present their reasons for selecting a KBS to integrate design and manufacturing. A methodology for an aircraft producibility assessment is proposed, utilizing a KBS for manufacturing process selection, that addresses both procedural and heuristic aspects of designing and manufacturing of a High Speed Civil Transport (HSCT) wing. A cost model is discussed that would allow system level trades utilizing information describing the material characteristics as well as the manufacturing process selections. Statements of future work conclude the paper.

Marx, William J.↗

NASA NTRS2004

Highlights of Project Accomplishments (2000-2004): Redshift Dependence of the Interaction-Activity Connection

We completed this project by developing the new galaxy-galaxy collision simulation code that we originally proposed. We included star formation heuristically, along with gas recycling and energetic feedback into the interstellar medium of the galaxies. We ran several test simulations. And we finally validated the code by running models to emulate the double-ring galaxy AM 0644-741. Most of the exotic and unique features of this collisional ring galaxy were matched by our models, thereby validating our algorithm, which may now be used by us and by the community for additional dynamic studies of galaxies. A paper has been submitted to the Astrophysical Journal describing our algorithm and the results of the AM 0644-741 modeling.

Borne, Kirk D.↗

NASA NTRS1990

An approach to rescheduling activities based on determination of priority and disruptivity

A constraint-based scheduling system called SPIKE is being used to create long term schedules for the Hubble Space Telescope. Feedback for the spacecraft or from other ground support systems may invalidate some scheduling decisions and those activities concerned must be reconsidered. A function rescheduling priority is defined which for a given activity performs a heuristic analysis and produces a relative numerical value which is used to rank all such entities in the order that they should be rescheduled. A function disruptivity is also defined that is used to place a relative numeric value on how much a pre-existing schedule would be changed in order to reschedule an activity. Using these functions, two algorithms (a stochastic neural network approach and an exhaustive search approach) are proposed to find the best place to reschedule an activity. Prototypes were implemented and preliminary testing reveals that the exhaustive technique produces only marginally better results at much greater computational cost.

Sponsler, Jeffrey L.↗

DOE OSTI2024

Alternating Direction Decomposition with Strong Bounding and Convexification (ADDSBC) for Solving Security Constrained AC Unit Commitment Problems

This project aims to develop efficient and robust computational methods for solving the security-constrained unit commitment and alternating current optimal power flow problem (SC-UC-ACOPF). The SC-UC-ACOPF problem is at the center of the short-term operation of the U.S. Power Grid. It is solved every week, every day, and every 10 minutes to plan for the optimal action of electricity generation and consumption by minimizing the generation cost and maintaining power system reliability against potential disruptions of equipment failures. In mathematical terms, SC-UC-ACOPF is a challenging large-scale mixed-integer nonlinear optimization model. This means that the decisions involve both discrete variables, e.g. the turning on and off of generators and switching of transmission lines and transformers, and continuous decisions, e.g. the amount of energy generated by each generator and the power flows in the power grid. The physics of the power flow is described by nonlinear equations involving real and reactive power and bus voltages. Another key feature is the large number of contingencies, i.e. the system needs to stay reliable in face of failure of any one equipment, such as transmission lines and generators. The U.S. power grids are extremely complicated and large scale with more than 5,000 generators, 50,000 buses, and 100,000 high-voltage transmission lines, making the SC-UC-ACOPF a very large-scale computation challenge. The research developed in this project aims to solve the SC-UC-ACOPF problems in the three timescales, i.e. weekly, daily, and every 10-min. The proposed computational methods are built on a principled algorithmic approach of decomposition and penalization. More specifically, the algorithm develops spatial and temporal decomposition by exploiting the strong temporal coupling and weak spatial coupling of the UC problem and the complementary feature, i.e. weak temporal coupling and strong spatial coupling of the ACOPF problem. The algorithm also leverages recent progresses in strong convex relaxation of ACOPF. A unique feature of the proposed approach is that it generates a valid, global upper bound on the optimal maximum profit. In this way, a global optimality gap is available to measure the quality of the solution. To further speed up computation, the research team has developed a plethora of effective heuristics to strengthen the iterative penalty-based decomposition framework. For instance, a heuristic is developed to construct inner approximations of the time coupling constraints within the time decoupled problems. Contingencies are pre-screened and low-rank matrix computation is exploited to find the almost unique solution to each contingency. A novel heuristic for line switching is proposed and tested with positive impacts on instances where line switching is beneficial. Taking a systematic approach and carefully handling every detail of the problem pays off. The TIM-GO’s performance throughout the trials and the final event was stellar. TIM-GO garnered the second highest total prize money and is ranked in the top three positions across all categories of comparison.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1998

PLUM: Parallel Load Balancing for Unstructured Adaptive Meshes

Dynamic mesh adaption on unstructured grids is a powerful tool for computing large-scale problems that require grid modifications to efficiently resolve solution features. Unfortunately, an efficient parallel implementation is difficult to achieve, primarily due to the load imbalance created by the dynamically-changing nonuniform grid. To address this problem, we have developed PLUM, an automatic portable framework for performing adaptive large-scale numerical computations in a message-passing environment. First, we present an efficient parallel implementation of a tetrahedral mesh adaption scheme. Extremely promising parallel performance is achieved for various refinement and coarsening strategies on a realistic-sized domain. Next we describe PLUM, a novel method for dynamically balancing the processor workloads in adaptive grid computations. This research includes interfacing the parallel mesh adaption procedure based on actual flow solutions to a data remapping module, and incorporating an efficient parallel mesh repartitioner. A significant runtime improvement is achieved by observing that data movement for a refinement step should be performed after the edge-marking phase but before the actual subdivision. We also present optimal and heuristic remapping cost metrics that can accurately predict the total overhead for data redistribution. Several experiments are performed to verify the effectiveness of PLUM on sequences of dynamically adapted unstructured grids. Portability is demonstrated by presenting results on the two vastly different architectures of the SP2 and the Origin2OOO. Additionally, we evaluate the performance of five state-of-the-art partitioning algorithms that can be used within PLUM. It is shown that for certain classes of unsteady adaption, globally repartitioning the computational mesh produces higher quality results than diffusive repartitioning schemes. We also demonstrate that a coarse starting mesh produces high quality load balancing, at a fraction of the cost required a fine initial mesh. Results indicate that our parallel load balancing strategy will remain viable on large numbers of processors.

Oliker, Leonid↗

NASA NTRSDate not supplied

A Multilevel Approach For SolvingLarge-Scale QUBO Problems With Noisy Hybrid Quantum Approximate Optimization

Quantum approximate optimization is one ofthe promising candidates for useful quantum computation,particularly in the context of finding approximate solutionsto Quadratic Unconstrained Binary Optimization (QUBO)problems. However, the existing quantum processing units(QPUs) are of relatively small size, and canonical mappingsof QUBO via the Ising model require one qubit per vari-able, rendering direct large-scale optimization infeasible.In classical optimization, a general strategy for addressingmany large-scale problems is via multilevel/multigrid meth-ods, where the large target problem is iteratively coarsenedand the global solution is constructed from multiple small-scale optimization runs. In this work, we experimentallytest how existing QPUs perform when used as a sub-solverwithin such a multilevel strategy. To this aim, we com-bine and extend (via additional classical processing steps)the recently proposed Noise-Directed Adaptive Remapping(NDAR) and Quantum Relax&Round (QRR) algorithms.We first demonstrate the effectiveness of our heuristicextensions on Rigetti’s superconducting transmon deviceAnkaa-2. We find approximate solutions to10instances offully connected82-qubit Sherrington-Kirkpatrick graphswith random integer-valued coefficients obtaining normal-ized approximation ratios (ARs) in the range∼0.98−1.0,and the same class with real-valued coefficients (ARs∼0.94−1.0). Then, we implement the extended NDAR andQRR algorithms as subsolvers in the multilevel algorithmfor6large-scale graphs with at most∼27,000variables.In practice, the QPU (with classical post-processing steps)is used to find approximate solutions to dozens of at most82-qubit problems, which are iteratively used to constructthe global solution. We observe that quantum optimizationresults are competitive in terms of the quality of solutionswhen compared to classical heuristics used as subsolverswithin the multilevel approach.Reproducibility: source code and data are available at[TBA upon acceptance]

quantum computing↗

NASA NTRS1993

Space Shuttle Main Engine performance analysis

For a number of years, NASA has relied primarily upon periodically updated versions of Rocketdyne's power balance model (PBM) to provide space shuttle main engine (SSME) steady-state performance prediction. A recent computational study indicated that PBM predictions do not satisfy fundamental energy conservation principles. More recently, SSME test results provided by the Technology Test Bed (TTB) program have indicated significant discrepancies between PBM flow and temperature predictions and TTB observations. Results of these investigations have diminished confidence in the predictions provided by PBM, and motivated the development of new computational tools for supporting SSME performance analysis. A multivariate least squares regression algorithm was developed and implemented during this effort in order to efficiently characterize TTB data. This procedure, called the 'gains model,' was used to approximate the variation of SSME performance parameters such as flow rate, pressure, temperature, speed, and assorted hardware characteristics in terms of six assumed independent influences. These six influences were engine power level, mixture ratio, fuel inlet pressure and temperature, and oxidizer inlet pressure and temperature. A BFGS optimization algorithm provided the base procedure for determining regression coefficients for both linear and full quadratic approximations of parameter variation. Statistical information relative to data deviation from regression derived relations was also computed. A new strategy for integrating test data with theoretical performance prediction was also investigated. The current integration procedure employed by PBM treats test data as pristine and adjusts hardware characteristics in a heuristic manner to achieve engine balance. Within PBM, this integration procedure is called 'data reduction.' By contrast, the new data integration procedure, termed 'reconciliation,' uses mathematical optimization techniques, and requires both measurement and balance uncertainty estimates. The reconciler attempts to select operational parameters that minimize the difference between theoretical prediction and observation. Selected values are further constrained to fall within measurement uncertainty limits and to satisfy fundamental physical relations (mass conservation, energy conservation, pressure drop relations, etc.) within uncertainty estimates for all SSME subsystems. The parameter selection problem described above is a traditional nonlinear programming problem. The reconciler employs a mixed penalty method to determine optimum values of SSME operating parameters associated with this problem formulation.

Santi, L. Michael↗

NASA NTRS2011

Automatic Tie Pointer for In-Situ Pointing Correction

The MARSAUTOTIE program generates tie points for use with the Mars pointing correction software "In-Situ Pointing Correction and Rover Microlocalization," (NPO-46696) Soft ware Tech Briefs, Vol. 34, No. 9 (September 2010), page 18, in a completely automated manner, with no operator intervention. It takes the place of MARSTIE, although MARSTIE can be used to interactively edit the tie points afterwards. These tie points are used to create a mosaic whose seams (boundaries of input images) have been geometrically corrected to reduce or eliminate errors and mis-registrations. The methods used to find appropriate tie points for use in creating a mosaic are unique, having been designed to work in concert with the "MARSNAV" program to be most effective in reducing or eliminating geometric seams in a mosaic. The program takes the input images and finds overlaps according to the nominal pointing. It then finds the most interesting areas using a scene activity metric. Points with higher scene activity are more likely to correlate successfully in the next step. It then uses correlation techniques to find matching points in the overlapped image. Finally, it performs a series of steps to reduce the number of tie points to a manageable level. These steps incorporate a number of heuristics that have been devised using experience gathered by tie pointing mosaics manually during MER operations. The software makes use of the PIG library as described in "Planetary Image Geometry Library" (NPO-46658), NASA Tech Briefs, Vol. 34, No. 12 (December 2010), page 30, so it is multi-mission, applicable without change to any in-situ mission supported by PIG. The MARSAUTOTIE algorithm is automated, so it requires no user intervention. Although at the time of this reporting it has not been done, this program should be suitable for integration into a fully automated mosaic production pipeline.

Deen, Robert G/↗

NASA NTRS2024

Automated Detection of Spurious Signals in VLBI Phase Calibration Data

In this memorandum, a set of processing strategies for automatic masking of phase calibration tones is outlined as implemented in the software package PIMA in the task Generate Phase Calibration Mask, or GEPM. The task relies on a robust procedure of cleaning phase calibration data before employing several mathematical strategies designed to selectively identify spurious signals from phase calibration tones. These strategies were derived as more rigorous implementations of heuristics traditionally used by analysts in manually identifying problematic phase calibration data. The task is intended to automate the process of generating a phase calibration mask and in so doing increase the speed and regularity of VLBI analysis. At the outset of the project, a series of goals were identified to evaluate the success of this mask generation. This included the development of an algorithm to identify and mask short-term (defined as less than 10 seconds in length) spurious signals affecting phase calibration data, the development of an algorithm to identify and mask phase calibration tones affected by constant radio-frequency interference, the implementation of a detection scheme for identifying large jumps in phase calibration phase caused by clock breaks, and finally a method of reporting phase calibration health metrics to the user. Processing of over 10 experiments has demonstrated that the final form of the task GEPM as detailed in this technical memorandum satisfies each of these conditions and satisfactorily performs the task of automatic phase calibration data masking, although the wide variety in quality and characteristics of phase calibration data makes a single solution to the problem quite difficult. A series of user inputs have therefore been defined to assist analysts in tailoring automatic masking to specific stations and phase calibration generators. The vast majority of applicable code was written in FORTRAN to increase execution speed and ease of interfacing with the existing code base in PIMA, but a wrapper function in Python was also written to allow for a simpler method of interacting with GEPM and inputting relevant parameters. In addition to this report, thorough documentation was added to the already existing repositories associated with PIMA as a whole.

Geodesy↗