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

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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Drive-pressure optimization in ramp-wave compression experiments through differential evolution

Ramp-wave dynamic-compression experiments are used to examine quasi-isentropic loading paths in materials. The gradual and continuous increase in pressure created by ramp waves make these types of experiments ideal for studying nonequilibrium material behavior, such as solidification kinetics. In ramp-wave compression experiments, the input drive pressure to the experimental setup may be exerted through one of a number of different mechanisms (e.g., magnetic fields, gas-gun-driven impactors, or high-energy lasers) and is generally required for simulating such experiments. Yet, regardless of the specific mechanism, this drive pressure cannot be measured directly (measurements are generally taken at a location near the back of the experimental setup through a transparent window), leading to an inverse problem where one must determine the drive pressure at the front of the experimental setup (i.e., the input) that corresponds to the particle velocity (the output) measured near the back of the experimental setup. Furthermore, we solve this inverse problem using a heuristic optimization algorithm, known as differential evolution, coupled with a multiphysics, hydrodynamics code that simulates the compression of the experimental setup. By running many rounds of forward simulations of the experimental setup, our optimization process iteratively searches for a drive pressure that is optimized to closely reproduce the experimentally measured particle velocity near the back of the experimental setup. While our optimization methodology requires a significant number of hydrodynamics simulations to be conducted, many of these can be performed in parallel, which greatly reduces the time cost of our methodology. One novel aspect of our method for determining the drive pressure is that it does not require physical modeling of the drive mechanism and can thus be broadly applied to many types of ramp-compression experiments, regardless of the drive mechanism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Recent progress with the top to bottom approach to vectorization in GeantV

SIMD acceleration can potentially boost by factors the application throughput. Achieving efficient SIMD vectorization for scalar code with complex data flow and branching logic, goes however way beyond breaking some loop dependencies and relying on the compiler. Since the refactoring effort scales with the number of lines of code, it is important to understand what kind of performance gains can be expected in such complex cases. We started to investigate a couple of years ago a top to bottom vectorization approach to particle transport simulation. Percolating vector data to algorithms was mandatory since not all the components can internally vectorize. Vectorizing low-level algorithms is certainly necessary, but not sufficient to achieve relevant SIMD gains. In addition, the overheads for maintaining the concurrent vector data flow and copy data have to be minimized. In the context of a vectorization R&D for simulation we developed a framework to allow different categories of scalar and vectorized components to co-exist, dealing with data flow management and real-time heuristic optimizations. The paper describes our approach on coordinating SIMD vectorization at framework level, making a detailed quantitative analysis of the SIMD gain versus overheads, with a breakdown by components in terms of geometry, physics and magnetic field propagation. We also present the more general context of this R&D work and goals for 2018.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Qubit Assignment Using Time Reversal

As quantum computers with large numbers of qubits become increasingly available, experiments executed on a given device may not utilize all available qubits. In this case, the outcome of executing a quantum program will depend on the ability to efficiently select a subset of high-performing physical qubits. For any given quantum program and device there are many ways to assign physical qubits for execution of the program, and assignments will differ in performance due to the variability in quality across qubits and entangling operations on a single device. Evaluating the performance of each assignment using fidelity estimation introduces significant experimental overhead and will be infeasible for many applications, while relying on standard device benchmarks provides incomplete information about the performance of any specific program. Furthermore, the number of possible assignments grows combinatorially in the number of qubits on the device and in the program, motivating the use of heuristic optimization techniques. We demonstrate a practical solution to the problem of qubit assignment by using simulated annealing with a cost function based on the Loschmidt echo, a diagnostic that measures the reversibility of a quantum process. We provide theoretical justification for this choice of cost function by demonstrating that the optimal qubit assignment coincides with the optimal qubit assignment based on state fidelity in the weak error limit, and we provide experimental justification using diagnostics performed on Google’s superconducting qubit devices. We then establish the performance of simulated annealing for qubit assignment using classical simulations of noisy devices as well as optimization experiments performed on a quantum processor. Our results demonstrate that the use of Loschmidt echoes and simulated annealing provides a scalable and flexible approach to optimizing qubit assignment on near-term hardware.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

FiXR : a framework to reconstruct fiber cross-sections from X-ray fiber diffraction experiments

Ab initio reconstruction methods have revolutionized the capabilities of small-angle X-ray scattering (SAXS), allowing the data-driven discovery of previously unknown molecular conformations, exploiting optimization heuristics and assumptions behind the composition of globular molecules. While these methods have been successful for the analysis of small particles, their impact on fibrillar assemblies has been more limited. The micrometre-range size of these assemblies and the complex interaction of their periodicities in their scattering profiles indicate that the discovery of fibril structures from SAXS measurements requires novel approaches beyond extending existing tools for molecular discovery. In this work, it is proposed to use SAXS measurements, together with diffraction theory, to infer the electron distribution of the average cross-section of a fiber. This cross-section is modeled as a discrete electron density with continuous support, allowing representations beyond binary distributions. Additional constraints, such as non-negativity or smoothness/connectedness, can also be added to the framework. The proposed approach is tested using simulated SAXS data from amyloid β fibril models and using measured data of Tobacco mosaic virus from SAXS experiments, recovering the geometry and density of the cross-sections in all cases. The approach is further tested by analyzing SAXS data from different amyloid β fibril assemblies, with results that are in agreement with previously proposed models from cryo-EM measurements. The limitations of the proposed method, together with an analysis of the robustness of the method and the combination with different experimental sources, are also discussed.

Biochemistry & Molecular Biology↗
NASA NTRS1990

Intelligent perturbation algorithms for space scheduling optimization

The optimization of space operations is examined in the light of optimization heuristics for computer algorithms and iterative search techniques. Specific attention is given to the search concepts known collectively as intelligent perturbation algorithms (IPAs) and their application to crew/resource allocation problems. IPAs iteratively examine successive schedules which become progressively more efficient, and the characteristics of good perturbation operators are listed. IPAs can be applied to aerospace systems to efficiently utilize crews, payloads, and resources in the context of systems such as Space-Station scheduling. A program is presented called the MFIVE Space Station Scheduling Worksheet which generates task assignments and resource usage structures. The IPAs can be used to develop flexible manifesting and scheduling for the Industrial Space Facility.

Kurtzman, Clifford R.↗
NASA NTRS2019

Exploring Network-Related Optimization Problems Using Quantum Heuristics

Network-related connectivity optimization problems are underlying a wide range of applications and are also of high computational complexity. We consider studying network optimization problems using two types of quantum heuristics.One is quantum annealing, and the other Quantum Alternating Operator Ansatz, an extension of the Quantum Approximate Optimization Algorithms for gate-model quantum computation, in which a cost-function based unitary and a non-commuting mixing unitary are applied alternately. We present problem mappings for problems of finding the spanning-tree or spanning-graph of a graph that optimizes certain costs, and a variant that further requires the spanning-tree be degree-bounded. With quantum annealing, all constraints are cast into penalty terms in the cost Hamiltonian, and the solution is encoded as the ground state of the Hamiltonian. We provide three mappings to the quadratic unconstrained binary optimization (QUBO) form, compare the resource requirements, and analyze the tradeoffs. For QAOA, we give special focus on the design of mixers based on the constraints presented in the problem, such that the system evolution remains in a subspace of the full Hilbert space where all constraints are satisfied. In the spanning-tree problem, one such hard constraint is that a mixer applied to a spanning-tree needs also be a spanning tree. This involves checking the connectivity of a subgraph, which is a global condition common for most network-related problems. We show how this feature can be efficiently represented in the mixer in a quantum coherent way, based on manipulation of a descendant-matrix and an adjacent matrix. We further develop a mixer for the spanning-graphs based on the spanning-tree mixer.

Wang, Zhihui↗
NASA NTRS2013

Mixed Integer Programming and Heuristic Scheduling for Space Communication

Optimal planning and scheduling for a communication network was created where the nodes within the network are communicating at the highest possible rates while meeting the mission requirements and operational constraints. The planning and scheduling problem was formulated in the framework of Mixed Integer Programming (MIP) to introduce a special penalty function to convert the MIP problem into a continuous optimization problem, and to solve the constrained optimization problem using heuristic optimization. The communication network consists of space and ground assets with the link dynamics between any two assets varying with respect to time, distance, and telecom configurations. One asset could be communicating with another at very high data rates at one time, and at other times, communication is impossible, as the asset could be inaccessible from the network due to planetary occultation. Based on the network's geometric dynamics and link capabilities, the start time, end time, and link configuration of each view period are selected to maximize the communication efficiency within the network. Mathematical formulations for the constrained mixed integer optimization problem were derived, and efficient analytical and numerical techniques were developed to find the optimal solution. By setting up the problem using MIP, the search space for the optimization problem is reduced significantly, thereby speeding up the solution process. The ratio of the dimension of the traditional method over the proposed formulation is approximately an order N (single) to 2*N (arraying), where N is the number of receiving antennas of a node. By introducing a special penalty function, the MIP problem with non-differentiable cost function and nonlinear constraints can be converted into a continuous variable problem, whose solution is possible.

Lee, Charles H.↗
NASA NTRS1987

Iterative-deepening heuristic search for optimal and semi-optimal resource allocation

It is demonstrated that when iterative-deepening A asterisk (IDA asterisk) is applied to one type of resource allocation problem, it uses far less storage than A asterisk, but opens far more nodes and thus has unacceptable time complexity. This is shown to be due, at least in part, to the low-valued effective branching factor that is a characteristic of problems with real-valued cost functions. The semi-optimal, epsilon-admissible IDA asterisk sub epsilon search algorithm that the authors described was shown to open fewer nodes than both A asterisk and IDA asterisk with storage complexity proportional to the depth of the search tree.

Bridges, Susan M.↗
DOE OSTI2025

Iterative quantum optimization of spin glass problems with rapidly oscillating transverse fields

In this work, we introduce a new iterative quantum algorithm, called Iterative Symphonic Tunneling for Satisfiability problems (IST-SAT), which solves quantum spin glass optimization problems using high-frequency oscillating transverse fields. IST-SAT operates as a sequence of iterations, in which bitstrings returned from one iteration are used to set spin-dependent phases in oscillating transverse fields in the next iteration. Over several iterations, the novel mechanism of the algorithm steers the system toward the problem ground state. We benchmark IST-SAT on sets of hard MAX-3-XORSAT problem instances with exact state vector simulation, and report polynomial speedups over Trotterized adiabatic quantum computation and the best known semi-greedy classical algorithm. When IST-SAT is seeded with a sufficiently good initial approximation, the algorithm converges to exact solution(s) in a polynomial number of iterations. Our numerical results identify a critical Hamming radius, or quality of initial approximation, where the time-to-solution crosses from exponential to polynomial scaling in problem size. This work proposes IST-SAT a new quantum algorithm, which improves upon solutions obtained from initial classical or quantum optimization algorithms. The steering mechanism we introduce through IST-SAT presents a new path toward achieving quantum advantage in optimization.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2022

A Reinforcement Learning Hyper-Heuristic in Multi-Objective Optimization with Application to Structural Damage Identification

Multi-objective optimization allows satisfying multiple decision criteria concurrently, and generally yields multiple solutions. It has the potential to be applied to structural damage identification applications which are oftentimes under-determined. How to achieve high-quality solutions in terms of accuracy, diversity, and completeness is a challenging research subject. The solution techniques and parametric selections are believed to be problem specific. In this research, we formulate a reinforcement learning hyper-heuristic scheme to work coherently with the single-point search algorithm MOSA/R (Multi-Objective Simulated Annealing Algorithm based on Re-seed). The four low-level heuristics proposed can meet various optimization requirements adaptively and autonomously using the domination amount, crowding distance, and hypervolume calculations. The new approach exhibits improved and more robust performance than AMOSA, NSGA-II, and MOEA/D when applied to benchmark test cases. It is then applied to an active damage interrogation scheme for structural damage identification where solution diversity/completeness and accuracy are critically important. Results show that this approach can successfully include the true damage scenario in the solution set identified. The outcome of this research can potentially be extended to a variety of applications.

Pei Cao↗
DOE OSTI2019

Dispatch optimization of concentrating solar power with utility-scale photovoltaics

Concentrating solar power (CSP) tower technologies capture thermal radiation from the sun utilizing a field of solar-tracking heliostats. When paired with inexpensive thermal energy storage (TES), CSP technologies can dispatch electricity during peak-market-priced hours, day or night. The cost of utility-scale photovoltaic (PV) systems has dropped significantly in the last decade, resulting in inexpensive energy production during daylight hours. The hybridization of PV and CSP with TES systems has the potential to provide continuous and stable energy production at a lower cost than a PV or CSP system alone. Hybrid systems are gaining popularity in international markets as a means to increase renewable energy portfolios across the world. Typically, CSP-PV hybrid systems have been evaluated using either monthly averages of hourly PV production or scheduling algorithms that neglect the time-of-production value of electricity in the market. To more accurately evaluate a CSP-PV-battery hybrid design, we develop a profit-maximizing mixed-integer linear program ($\mathcal{H}$) that determines a dispatch schedule for the individual sub-systems with a sub-hourly time fidelity. We introduce the mathematical formulation of such a model and show that it is computationally expensive to solve. To improve model tractability and reduce solution times, we offer techniques that: (1) reduce the problem size, (2) tighten the linear programming relaxation of ($\mathcal{H}$) via reformulation and the introduction of cuts, and (3) implement an optimization-based heuristic (that can yield initial feasible solutions for (($\mathcal{H}$) and, at any rate, yields near-optimal solutions). Applying these solution techniques results in a 79% improvement in solve time, on average, for our 48-h instances of (($\mathcal{H}$); corresponding solution times for an annual model run decrease by as much as 93%, where such a run consists of solving 365 instances of (($\mathcal{H}$), retaining only the first 24 h' worth of the solution, and sliding the time window forward 24 h. We present annual system metrics for two locations and two markets that inform design practices for hybrid systems and lay the groundwork for a more exhaustive policy analysis. A comparison of alternative hybrid systems to the CSP-only system reflects that hybrid models can almost double capacity factors while resulting in a 30% improvement related to various economic metrics.

14 SOLAR ENERGY↗
DOE OSTI2018

Biomimetic model-based advanced control strategy integrated with multi-agent optimization for nonlinear chemical processes

Here, a novel framework is proposed for integrating biomimetic-based advanced control and multi-agent optimization approaches for nonlinear chemical process applications. In particular, a Biologically-Inspired Optimal Control Strategy, denoted as BIO-CS, is combined with multi-agent optimization (MAO) techniques to provide optimal solutions for dynamic systems. In this combined framework, the BIO-CS algorithm employs gradient-based optimal control solvers for the intermediate problems associated with the leader-follower agents’ local interactions. Also, the MAO uses the capabilities of heuristic-based optimization techniques by sharing process information to obtain optimal operating setpoints for the controller considering an overall process objective. The applicability of the proposed method is demonstrated using a nonlinear, multivariable, process model of a fermentation system. Specifically, the optimal operating points are computed by the MAO implementation for setpoint tracking, trajectory tracking and plant-model mismatch scenarios for BIO-CS application. Results of the developed framework are compared to a gradient-based Sequential Quadratic Programming (SQP) technique and a classical proportional-integral (PI) controller in terms of optimization and control studies, respectively. As an additional contribution, BIO-CS is also cast as a model predictive controller (MPC) for the first time and compared to the agent-based BIO-CS approach in terms of computational time and tracking error. Closed-loop control results show up to 46% improvement in tracking performance during transient for the multi-agent BIO-CS when compared to BIO-CS as MPC for additional computational expense. The obtained results illustrate the capabilities of this novel integrated framework including BIO-CS as MPC to achieve desired nonlinear system performance for various scenarios.

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

DRAS: Deep Reinforcement Learning for Cluster Scheduling in High Performance Computing

Cluster schedulers are crucial in high-performance computing (HPC). They determine when and which user jobs should be allocated to available system resources. Existing cluster scheduling heuristics are developed by human experts based on their experience with specific HPC systems and workloads. However, the increasing complexity of computing systems and the highly dynamic nature of application workloads have placed tremendous burden on manually designed and tuned scheduling heuristics. More aggressive optimization and automation are needed for cluster scheduling in HPC. In this work, we present an automated HPC scheduling agent named DRAS (Deep Reinforcement Agent for Scheduling) by leveraging deep reinforcement learning. DRAS is built on a hierarchical neural network incorporating special HPC scheduling features such as resource reservation and backfilling. An efficient training strategy is presented to enable DRAS to rapidly learn the target environment. Once being provided a specific scheduling objective given by the system manager, DRAS automatically learns to improve its policy through interaction with the scheduling environment and dynamically adjusts its policy as workload changes. We implement DRAS into a HPC scheduling platform called CQGym. CQGym provides a common platform allowing users to flexibly evaluate DRAS and other scheduling methods such as heuristic and optimization methods. Furthermore, the experiments using CQGym with different production workloads demonstrate that DRAS outperforms the existing heuristic and optimization approaches by up to 50%.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Adaptive language model training for molecular design

Abstract The vast size of chemical space necessitates computational approaches to automate and accelerate the design of molecular sequences to guide experimental efforts for drug discovery. Genetic algorithms provide a useful framework to incrementally generate molecules by applying mutations to known chemical structures. Recently, masked language models have been applied to automate the mutation process by leveraging large compound libraries to learn commonly occurring chemical sequences (i.e., using tokenization) and predict rearrangements (i.e., using mask prediction). Here, we consider how language models can be adapted to improve molecule generation for different optimization tasks. We use two different generation strategies for comparison, fixed and adaptive. The fixed strategy uses a pre-trained model to generate mutations; the adaptive strategy trains the language model on each new generation of molecules selected for target properties during optimization. Our results show that the adaptive strategy allows the language model to more closely fit the distribution of molecules in the population. Therefore, for enhanced fitness optimization, we suggest the use of the fixed strategy during an initial phase followed by the use of the adaptive strategy. We demonstrate the impact of adaptive training by searching for molecules that optimize both heuristic metrics, drug-likeness and synthesizability, as well as predicted protein binding affinity from a surrogate model. Our results show that the adaptive strategy provides a significant improvement in fitness optimization compared to the fixed pre-trained model, empowering the application of language models to molecular design tasks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Teaching Game Theory to Kids and Limits of Prediction

I have once been asked to read a lecture to a group of 6th graders on Game Theory. After agreeing to it, I realized that explaining the game theory basics to 6th graders my be difficult, given that terms such as Nash equilibrium, minimax, maximin, optimization may not resonate in a 6th grade classroom. Instead I've introduced game theory using the rock-paper-scissors (RPS) game. Turns out kids are excellent gametheoreticians. In RPS, they understood both the benefits of randomizing their own strategy and of predicting their opponent's moves. They offered a number of heuristics both for the prediction and opening move. These heuristics included optimizing against past opponent moves, such as not playing rock if the opponent just played scissors, and playing a specific opening hand, such as "paper". Visualizing the effects of such strategic choices on-the-fly would be interesting and educational. This brief essay attempts demonstrating and visualizing the value of a few different strategic options in RPS. Specifically, we would like to illustrate the following: 1) what is the value of being unpredictable?; and 2) what is the value of being able to predict your opponent? In regard to prediction of human players, the question 2) has been reflected in Jon McLoone's entry in Wolfram Blog from January 20, 2014[1]. McLoone created a predictive algorithm for playing against human opponents, that learns to beat human opponents reliably after approximately 30 - 40 games. I use McLoone's implementation to represent a predictive and random strategies. The rest of this documents 1) investigates performance of this predictive strategy against a random strategy (which is optimal in RPS) and in 2) attempts to turn this predictive power against the predictive strategy by allowing the opponent the full knowledge of the predictor's strategy (but not the choices made using the strategy). This exposes a weakness in predictions made without taking risks into account by illustrating that predictive strategy may make the predictor predictable as well.

97 MATHEMATICS AND COMPUTING↗