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NASA NTRS2000

Optimizing Sensor and Actuator Arrays for ASAC Noise Control

This paper summarizes the development of an approach to optimizing the locations for arrays of sensors and actuators in active noise control systems. A type of directed combinatorial search, called Tabu Search, is used to select an optimal configuration from a much larger set of candidate locations. The benefit of using an optimized set is demonstrated. The importance of limiting actuator forces to realistic levels when evaluating the cost function is discussed. Results of flight testing an optimized system are presented. Although the technique has been applied primarily to Active Structural Acoustic Control systems, it can be adapted for use in other active noise control implementations.

Palumbo, Dan↗

DOE OSTI2019

HyperSpace

Machine learning (ML) models often contain numerous hyperparameters, free parameters that must be set before the models can be trained. As the number of model hyperparameters increases, their optimization becomes significantly more challenging as we face a combinatorial increase in potential model configurations. Similarly, there is an increased chance that our models’ hyperparameters interact in complex ways. HyperSpace allows a user to optimize complex machine learning algorithms based on their hyperparameters. HyperSpace works by parallelizing parameter search spaces, running Bayesian model based optimization (SMBO) over each of these spaces in parallel. It was designed to be as minimally invasive as possible such that very little change to existing code will be needed to get a user started.

Ramanathan, Arvind↗

NASA NTRS2017

Optimal Control Surface Layout for an Aeroservoelastic Wingbox

This paper demonstrates a technique for locating the optimal control surface layout of an aeroservoelastic Common Research Model wingbox, in the context of maneuver load alleviation and active utter suppression. The combinatorial actuator layout design is solved using ideas borrowed from topology optimization, where the effectiveness of a given control surface is tied to a layout design variable, which varies from zero (the actuator is removed) to one (the actuator is retained). These layout design variables are optimized concurrently with a large number of structural wingbox sizing variables and control surface actuation variables, in order to minimize the sum of structural weight and actuator weight. Results are presented that demonstrate interdependencies between structural sizing patterns and optimal control surface layouts, for both static and dynamic aeroelastic physics.

Stanford, Bret K.↗

DOE OSTI2020

Parallel algorithms for finding connected components using linear algebra

Finding connected components is one of the most widely used operations on a graph. Optimal serial algorithms for the problem have been known for half a century, and many competing parallel algorithms have been proposed over the last several decades under various different models of parallel computation. This paper presents a class of parallel connected-component algorithms designed using linear-algebraic primitives. These algorithms are based on a PRAM algorithm by Shiloach and Vishkin and can be designed using standard GraphBLAS operations. Here, we demonstrate two algorithms of this class, one named LACC for Linear Algebraic Connected Components, and the other named FastSV which can be regarded as LACC’s simplification. With the support of the highly-scalable Combinatorial BLAS library, LACC and FastSV outperform the previous state-of-the-art algorithm by a factor of up to 12x for small to medium scale graphs. For large graphs with more than 50B edges, LACC and FastSV scale to 4K nodes (262K cores) of a Cray XC40 supercomputer and outperform previous algorithms by a significant margin. This remarkable performance is accomplished by (1) exploiting sparsity that was not present in the original PRAM algorithm formulation, (2) using high-performance primitives of Combinatorial BLAS, and (3) identifying hot spots and optimizing them away by exploiting algorithmic insights.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

High-throughput printing of combinatorial materials from aerosols

The development of new materials and their compositional and microstructural optimization are essential in regard to next-generation technologies such as clean energy and environmental sustainability. However, materials discovery and optimization have been a frustratingly slow process. The Edisonian trial-and-error process is time consuming and resource inefficient, particularly when contrasted with vast materials design spaces 1 . Whereas traditional combinatorial deposition methods can generate material libraries 2,3 , these suffer from limited material options and inability to leverage major breakthroughs in nanomaterial synthesis. Here we report a high-throughput combinatorial printing method capable of fabricating materials with compositional gradients at microscale spatial resolution. In situ mixing and printing in the aerosol phase allows instantaneous tuning of the mixing ratio of a broad range of materials on the fly, which is an important feature unobtainable in conventional multimaterials printing using feedstocks in liquid–liquid or solid–solid phases 4–6 . We demonstrate a variety of high-throughput printing strategies and applications in combinatorial doping, functional grading and chemical reaction, enabling materials exploration of doped chalcogenides and compositionally graded materials with gradient properties. The ability to combine the top-down design freedom of additive manufacturing with bottom-up control over local material compositions promises the development of compositionally complex materials inaccessible via conventional manufacturing approaches.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Automated scanning probe microscopy of combinatorial ferroelectric libraries: Gaussian-process-guided exploration and noise-aware experiment planning

Combinatorial materials libraries provide an efficient route for mapping composition–property relationships, but their broader impact depends on rapid, quantitative, and functionally relevant characterization. Scanning Probe Microscopy (SPM), including piezoresponse force microscopy (PFM), offers significant potential for quantitative, functionally relevant combi-library readouts. Here, we implement a fully automated SPM workflow for ferroelectric combinatorial libraries and benchmark Gaussian-process-based Bayesian optimization strategies for autonomous experiment planning. The workflow integrates automated probe motion, contact optimization, imaging, and dual amplitude resonance tracking-PFM spectroscopy, and uses scalarized spectroscopic observables to guide subsequent measurements. Stage motion, probe engagement, in-contact tuning, imaging, spectroscopy, and the choice of the next measurement location all proceed without human input. We demonstrate the approach on Sm-doped BiFeO 3 and Zn x Mg 1−x O libraries. By comparing vanilla Bayesian optimization with a measured-noise variant, we show that explicit treatment of local reproducibility can improve modeling of composition-dependent response when the measured variance is physically meaningful, but can also reduce robustness when variability is dominated by outliers or topographic artifacts. Furthermore, these results establish automated SPM as a bridge between combinatorial synthesis and quantitative functional characterization.

Liu, Yu [University of Tennessee, Knoxville, TN (U↗

DOE OSTI2023

Optimization-Based Azeotropic Distillation System Synthesis Using Geometric Insights

The synthesis of azeotropic distillation systems is challenging due to the existence of compartments in the residue curve map coupled with the combinatorial aspects from numerous possible system configurations. In this work, an optimization-based approach is introduced to synthesize homogeneous azeotropic distillation systems. The approach employs a network-based representation generated via a matrix method. To design the distillation columns, the modified Underwood equations are adopted, in which pseudocomponent-based compositions are used. For cases where separatrices are significantly curved, corrections via piece-wise linear functions and collinearity properties are implemented. Two examples are presented to illustrate the proposed approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Machine Learning on a Robotic Platform for the Design of Polymer–Protein Hybrids

Polymer–protein hybrids are intriguing materials that can bolster protein stability in non-native environments, thereby enhancing their utility in diverse medicinal, commercial, and industrial applications. One stabilization strategy involves designing synthetic random copolymers with compositions attuned to the protein surface, but rational design is complicated by the vast chemical and composition space. Here, a strategy is reported to design protein-stabilizing copolymers based on active machine learning, facilitated by automated material synthesis and characterization platforms. The versatility and robustness of the approach is demonstrated by the successful identification of copolymers that preserve, or even enhance, the activity of three chemically distinct enzymes following exposure to thermal denaturing conditions. Although systematic screening results in mixed success, active learning appropriately identifies unique and effective copolymer chemistries for the stabilization of each enzyme. Overall, this work broadens the capabilities to design fit-for-purpose synthetic copolymers that promote or otherwise manipulate protein activity, with extensions toward the design of robust polymer–protein hybrid materials.

36 MATERIALS SCIENCE↗

DOE OSTI2021

CSRI Summer Proceedings 2021

The Computer Science Research Institute (CSRI) brings university faculty and students to Sandia National Laboratories for focused collaborative research on Department of Energy (DOE) computer and computational science problems. The institute provides an opportunity for university researches to learn about problems in computer and computational science at DOE laboratories, and help transfer results of their research to programs at the labs. Some specific CSRI research interest areas are: scalable solvers, optimization, algebraic preconditioners, graph-based, discrete, and combinatorial algorithms, uncertainty estimation, validation and verification methods, mesh generation, dynamic load-balancing, virus and other malicious-code defense, visualization, scalable cluster computers, beyond Moore’s Law computing, exascale computing tools and application design, reduced order and multiscale modeling, parallel input/output, and theoretical computer science. The CSRI Summer Program is organized by CSRI and includes a weekly seminar series and the publication of a summer proceedings.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

CSRI Summer Proceedings 2021

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1976

Aspects of job scheduling

A mathematical model for job scheduling in a specified context is presented. The model uses both linear programming and combinatorial methods. While designed with a view toward optimization of scheduling of facility and plant operations at the Deep Space Communications Complex, the context is sufficiently general to be widely applicable. The general scheduling problem including options for scheduling objectives is discussed and fundamental parameters identified. Mathematical algorithms for partitioning problems germane to scheduling are presented.

Phillips, K.↗

DOE OSTI2026

Towards Generalizable and Efficient Circuit Topology Design: A Graph-Transformer-based Surrogate Model with Curriculum Learning

Unlike circuit parameter and sizing optimizations, the automated design of analog circuit topologies poses significant challenges for learning-based approaches. One challenge arises from the combinatorial growth of the topology space with circuit size, which limits the topology optimization efficiency. Moreover, traditional circuit evaluation methods are time-consuming, while the presence of data discontinuity in the topology space makes the accurate prediction of circuit performance exceptionally difficult for unseen topologies. To tackle these challenges, we design a novel Graph-Transformer-based Network (GTN) as the surrogate model for circuit evaluation, offering a substantial acceleration in the speed of circuit topology optimization without sacrificing performance. Our GTN model architecture is designed to embed voltage changes in circuit loops and current flows in connected devices, enabling accurate performance predictions for circuits with unseen topologies. To address the cold start problem when scaling GTN to large-scale circuits, we further introduce a curriculum learning strategy that progressively trains GTN from small-scale to large-scale circuits. This approach enables the model to first learn fundamental physical principles from simpler topologies and gradually adapt to complex configurations, effectively bridging the circuit complexity gap and improving prediction accuracy. Taking the power converter circuit design as an experimental task, our GTN model significantly outperforms an analytical approach and baseline methods directly utilizing graph neural networks. Furthermore, GTN achieves less than 5% relative error and 196× speed-up compared with high-fidelity simulation. Notably, our GTN surrogate model empowers an automatic circuit design framework to discover circuits of comparable quality to those identified through high-fidelity simulation while reducing the time required by up to 98.2%. With curriculum learning, the enhanced GTN achieves a 51% improvement for performance prediction of large-scale circuits compared to the GTN model without this strategy. These advancements establish GTN as a scalable framework for automated analog circuit design across varying circuit complexity levels.

Lu, Haoshu [New Jersey Institute of Technology (NJ↗

NASA NTRS1990

Optimal placement of actuators and sensors in control augmented structural optimization

A control-augmented structural synthesis methodology is presented in which actuator and sensor placement is treated in terms of (0,1) variables. Structural member sizes and control variables are treated simultaneously as design variables. A multiobjective utopian approach is used to obtain a compromise solution for inherently conflicting objective functions such as strucutal mass control effort and number of actuators. Constraints are imposed on transient displacements, natural frequencies, actuator forces and dynamic stability as well as controllability and observability of the system. The combinatorial aspects of the mixed - (0,1) continuous variable design optimization problem are made tractable by combining approximation concepts with branch and bound techniques. Some numerical results for example problems are presented to illustrate the efficacy of the design procedure set forth.

Sepulveda, A. E.↗

DOE OSTI2020

Summer Proceedings 2019

The Computer Science Research Institute (CSRI) brings university faculty and students to Sandia for focused collaborative research on Department of Energy (DOE) computer and computational science problems. The institute provides an opportunity for university researchers to learn about problems in computer and computational science at DOE laboratories. Participants conduct leading-edge research, interact with scientists and engineers at the laboratories, and help transfer results of their research to programs at the labs. Some specific CSRI research interest areas are: scalable solvers, optimization, adaptivity and mesh refinement, graph-based, discrete, and combinatorial algorithms, uncertainty estimation, mesh generation, dynamic load-balancing, virus and other malicious-code defense, visualization, scalable cluster computers and heterogeneous computers, data-intensive computing, environments for scalable computing, parallel input/output, advanced architectures, and theoretical computer science. The CSRI Summer Program includes the organization of a weekly seminar series and the publication of this summer proceedings.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

CSRI Summer Proceedings 2020

The Computer Science Research Institute (CSRI) brings university faculty and students to Sandia for focused collaborative research on Department of Energy (DOE) computer and computational science problems. The institute provides an opportunity for university researchers to learn about problems in computer and computational science at DOE laboratories. Participants conduct leading-edge research, interact with scientists and engineers at the laboratories, and help transfer results of their research to programs at the labs. Some specific CSRI research interest areas are: scalable solvers, optimization, adaptivity and mesh refinement, graph-based, discrete, and combinatorial algorithms, uncertainty estimation, mesh generation, dynamic load-balancing, virus and other malicious-code defense, visualization, scalable cluster computers, data-intensive computing, environments for scalable computing, parallel input/output, advanced architectures, and theoretical computer science. The CSRI Summer Program is organized by CSRI and typically includes the organization of a weekly seminar series and the publication of a summer proceedings. In 2020, the CSRI summer program was executed completely virtually; all student interns worked from home, due to the COVID-19 pandemic.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1992

Uncertainty management by relaxation of conflicting constraints in production process scheduling

Mathematical-analytical methods as used in Operations Research approaches are often insufficient for scheduling problems. This is due to three reasons: the combinatorial complexity of the search space, conflicting objectives for production optimization, and the uncertainty in the production process. Knowledge-based techniques, especially approximate reasoning and constraint relaxation, are promising ways to overcome these problems. A case study from an industrial CIM environment, namely high-grade steel production, is presented to demonstrate how knowledge-based scheduling with the desired capabilities could work. By using fuzzy set theory, the applied knowledge representation technique covers the uncertainty inherent in the problem domain. Based on this knowledge representation, a classification of jobs according to their importance is defined which is then used for the straightforward generation of a schedule. A control strategy which comprises organizational, spatial, temporal, and chemical constraints is introduced. The strategy supports the dynamic relaxation of conflicting constraints in order to improve tentative schedules.

Dorn, Juergen↗

DOE OSTI2019

QAOA for Max-Cut requires hundreds of qubits for quantum speed-up

Computational quantum technologies are entering a new phase in which noisy intermediate-scale quantum computers are available, but are still too small to benefit from active error correction. Even with a finite coherence budget to invest in quantum information processing, noisy devices with about 50 qubits are expected to experimentally demonstrate quantum supremacy in the next few years. Defined in terms of artificial tasks, current proposals for quantum supremacy, even if successful, will not help to facilitate solutions to practical problems. In contrast, we believe that future users of quantum computers are interested in actual applications and that noisy quantum devices may still provide value by approximately solving hard combinatorial problems via hybrid classical-quantum algorithms. To lower bound the size of quantum computers with practical utility, we perform realistic simulations of the Quantum Approximate Optimization Algorithm and conclude that quantum speedup will not be attainable, at least for a representative combinatorial problem, until several hundreds of qubits are available.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Scanning Probe Microscope to Map Thermal and Thermoelectric Properties of Combinatorial Materials

The combinatorial methodology offers a high-throughput process for developing radiation-resistant sensor materials for nuclear energy applications through the synthesis and screening of large numbers of compositions and processing conditions in a single process. The combinatorial materials fabrication coupled with an automated screening process enables us to identify the optimal materials composition and processing conditions that yield both desired properties and required irradiation resistance in the most efficient and economic manner. The report focuses on the development of scanning probe technique to map with high resolution the thermal conductivity, Seebeck coefficient and electrical conductivity of combinatory materials with gradient compositions, which has been a key challenge in combinatory materials science. The above three properties play important roles in many sensor materials for nuclear energy applications.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗