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At least 145 records · Page 8

All sources NASA NTRS DOE OSTI

DOE OSTI2022

Hybrid data-driven and model-informed online tool wear detection in milling machines

Precision machining tool wear is responsible for low product throughput and quality. Monitoring the tool wear online is vital to prevent degradation in machining quality. However, direct real-time tool wear measurement is not practical. This paper presents residual-based anomaly detection models, combining a hybrid model comprised of a physics-based model and a data-driven model (a decision tree or a neural network) to predict signals of interest (e.g., power or forces) under nominal conditions, followed by Page’s cumulative sum test for detecting tool wear on-line using the computer numerical control machine measurements. The most informative features are ranked using dynamic programming and its approximation variants from real-time measurements and machine settings, such as the width of cut, depth of cut, feed rate and spindle speed, that serve as inputs to the predictive models. The baseline nominal model is incrementally updated with experimental data via a gradient boosted adaptation model to generate the residuals that account for discrepancies between the actual machine data under normal conditions and the baseline nominal model predictions. The hybrid model is validated against 20 Mazak milling machine experimental tests and one Haas run-to-failure experiment. The proposed anomaly detector is applied to synthetic data from simulations of the physics-based model at different operating conditions, measurement noise levels, and tool wear levels, and the methods were able to achieve an overall 92% accuracy in data with 1% noise. The anomaly detection methods based on hybrid model reduced the false alarms of either the data-driven or physical-based models alone, and are found to be capable of good online detection of tool wear.

42 ENGINEERING↗

DOE OSTI2019

The path towards functional nanoparticle-DNA origami composites

Nanoparticles (NPs) hold tremendous promise for diverse applications infields such as imaging, sensing, nanorobotics, and for optical and electronic materials. These applications often require precisely controlled interactions between multiple NPs or between NPs and other components. Hence, the organization of NPs into composite materials has been an active area of research. DNA origami nanotechnology offers a promising path forward with unparalleled control over complex nanoscale geometry and functionalization, programmed dynamic and mechanical properties, stimulus response to local or externally applied triggers, and capability of assembly into higher-order 1D, 2D, or 3D materials. Furthermore, DNA origami self-assembly is rapid and scalable, overcoming limitations of top-down NP organization methods. In this review, we outline the challenges, recent advances, and opportunities for NP-DNA origami composites. We go into depth on aspects of DNA origami that enhance materials function, such as dynamic actuation, and we discuss practical aspects involved in making NP-DNA composites. Whereas the vast majority of research in NP-DNA origami composite synthesis focuses on gold NPs, these methods can be generalized to other DNA-coated NPs, and therefore more broadly establish a path towards functional NP-DNA origami composites. We envision this review will serve as a guide to materials science and engineering researchers to pursue new materials based on NP-DNA composites.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2021

Model-based and Model-free Designs for an Extended Continuous-time LQR with Exogenous Inputs

We present an extended linear quadratic regulator (LQR) design for continuous-time linear time-invariant (LTI) systems in the presence of exogenous inputs. We first propose a model-based solution with cost minimization guarantees for states and inputs using dynamic programming (DP). The control law consists of a combination of the optimal state feedback and an additional optimal term dependent on the exogenous inputs. The control gains for the two components are obtained by solving a set of matrix differential equations. We provide these solutions for both finite horizons and steady-state cases. In the second part of the paper, we formulate a reinforcement learning (RL) based algorithm which does not need any model information except the input matrix, and can compute an approximate steady-state LQR gain using measurements of the states, the control inputs, and the exogenous inputs. Both model-based and data-driven optimal control algorithms are tested with a numerical example under different exogenous inputs showcasing the effectiveness of the designs.

Mukherjee, Sayak↗

DOE OSTI2021

An Implementation of Replica Exchange with Dynamical Scaling for Efficient Large-Scale Simulations

An implementation of the replica exchange with dynamical scaling (REDS) method in the commonly used molecular dynamics program GROMACS is presented. REDS is a replica exchange method that requires fewer replicas than conventional replica exchange while still providing data over a range of temperatures and can be used in either constant volume or constant pressure ensembles. Details for running REDS simulations are given, and an application to the human islet amyloid polypeptide (hIAPP) 11-25 fragment shows that the model efficiently samples conformational space.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Computing Relative Binding Affinity of Ligands to Receptor: An Effective Hybrid Single-Dual-Topology Free-Energy Perturbation Approach in NAMD

An effective hybrid single-dual-topology protocol is designed for the calculation of relative binding affinities of small ligands to a receptor. The protocol was developed as an extension of the NAMD molecular dynamics program, which exclusively supports a dual-topology framework for relative alchemical free-energy perturbation (FEP) calculations. Here, the alchemical end states are represented as two separate molecules sharing a common substructure identified through maximum structural mapping. Within the substructure, an atom-to-atom correspondence is established, and each pair of corresponding atoms is holonomically constrained to share identical coordinates at all time throughout the simulation. The forces are projected and combined at each step for propagation. Following this formulation, a set of illustrative calculations of reliable experiment/simulation data, including relative solvation free energies of small molecules and relative binding affinities of drug compounds to proteins, are presented. To enhance sampling of the dual-topology region, the FEP calculations were carried out within a replica-exchange MD scheme supported by the multiple-copy algorithm module of NAMD, with periodically attempted swapping of the thermodynamic coupling parameter lambda between neighboring states. The findings are consistent with experiments and benchmarks reported in the literature, lending support to the validity of the current protocol. In summary, this hybrid single-dual-topology approach combines the conceptual simplicity of the dual-topology paradigm with the advantageous sampling efficiency of the single-topology method, making it an ideal strategy for high-throughput in silico drug design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Methodology for the Simulation of Molecular Motors at Different Scales

Millisecond-scale conformational transitions represent a seminal challenge for traditional molecular dynamics simulations, even with the help of high-end supercomputer architectures. Such events are particularly relevant to the study of molecular motors—proteins or abiological constructs that convert chemical energy into mechanical work. Here, we present a hybrid-simulation scheme combining an array of methods including elastic network models, transition path sampling, and advanced free-energy methods, possibly in conjunction with generalized-ensemble schemes to deliver a viable option for capturing the millisecond-scale motor steps of biological motors. The methodology is already implemented in large measure in popular molecular dynamics programs, and it can leverage the massively parallel capabilities of petascale computers. The applicability of the hybrid method is demonstrated with two examples, namely cyclodextrin-based motors and V-type ATPases.

Chemistry↗

DOE OSTI2018

An Ensemble Optimization Framework for Coupled Design of Hydropower Contracts and Real-Time Reservoir Operating Rules

Often, revenues from hydropower generation depend on the operator's ability to provide firm power in the presence of uncertain inflows. The primary options available for optimizing revenue are negotiation of a firm power contract before operations begin and adjustment of the reservoir release during operations. Contract and release strategy optimization are closely coupled and most appropriately analyzed with stochastic real-time control methods. Here we use an ensemble-based approach to stochastic optimization that provides a convenient way to construct nonparametric revenue probability distributions to explore the implications of uncertainty. The firm power contract is a simplified bilateral fixed price agreement that partially insulates operator and buyer from price fluctuations. The release control laws and firm energy target are jointly optimized to maximize the operator's expected revenue. Revenue probability distributions and related spill performance statistics indicate that predictive operating strategies such as stochastic dynamic programming and model predictive control can give significantly better performance than standard deterministic operating rules. The performance obtained from batch optimization with perfect inflow information establishes a convenient upper bound on potential revenue and provides a baseline for assessing the significance of differences between real-time operating strategies. Sensitivity analysis indicates that the benefits of predictive operational strategies are greatest for reservoirs with medium nondimensional residence times and less important for reservoirs with large residence times. Overall, probabilistic analysis of the coupled hydropower contract-operations problem provides a realistic way to assess revenue and risk for reservoirs that must provide firm power when inflows are uncertain.

13 HYDRO ENERGY↗

DOE OSTI2017

Global optimal energy management control strategies for connected four‐wheel‐drive hybrid electric vehicles

This study presents a novel decentralised hierarchical global energy management control strategy for a group of connected four‐wheel‐drive hybrid electric vehicles (HEVs) in urban road conditions. In the higher level controller, signal phase and timing information and the optimal cruising velocity are combined to generate the target velocities for the HEVs. A model predictive control framework that focuses on the tracking of the target velocity and the associated desired control variable for every individual vehicle is proposed for the prediction of the optimal velocity that compromises fuel economy, mobility and safety. In the lower level controller, a dynamic programming problem is formulated that utilises the predicted velocity for the global energy management optimisation of every individual HEV. Simulation results validate the advantages of the proposed higher and lower level controllers.

Qiu, Lihong↗

DOE OSTI2018

Extracting the turbulent flow-field from beam emission spectroscopy images using velocimetry

The 2D turbulent E × B flow-field is inferred from density fluctuation images obtained with the beam emission spectroscopy diagnostic on DIII-D using the orthogonal dynamic programming velocimetry algorithm. A synthetic turbulence model is used to test the algorithm and optimize it for measuring zonal flows. Zonal flow measurements are found to require a signal-to-noise ratio above ~10 and a zonal flow wavelength longer than ~2 cm. Comparison between the velocimetry-estimated flow-field and the E × B flow-field using a nonlinear gyrokinetic GENE simulation finds that the flow-fields have identical spatial structure and differ only by the mean turbulence phase velocity, which is spatially uniform in this flux tube simulation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Programmable soft valves for digital and analog control

In soft devices, complex actuation sequences and precise force control typically require hard electronic valves and microcontrollers. Existing designs for entirely soft pneumatic control systems are capable of either digital or analog operation, but not both, and are limited by speed of actuation, range of pressure, time required for fabrication, or loss of power through pull-down resistors. Using the nonlinear mechanics intrinsic to structures composed of soft materials—in this case, by leveraging membrane inversion and tube kinking—two modular soft components are developed: a piston actuator and a bistable pneumatic switch. These two components combine to create valves capable of analog pressure regulation, simplified digital logic, controlled oscillation, nonvolatile memory storage, linear actuation, and interfacing with human users in both digital and analog formats. Three demonstrations showcase the capabilities of systems constructed from these valves: 1) a wearable glove capable of analog control of a soft artificial robotic hand based on input from a human user’s fingers, 2) a human-controlled cushion matrix designed for use in medical care, and 3) an untethered robot which travels a distance dynamically programmed at the time of operation to retrieve an object. This work illustrates pathways for complementary digital and analog control of soft robots using a unified valve design.

42 ENGINEERING↗

DOE OSTI2020

Tractable minor-free generalization of planar zero-field Ising models

In this work, we present a new family of zero-field Ising models over N binary variables/spins obtained by consecutive 'gluing' of planar and O(1)-sized components and subsets of at most three vertices into a tree. The polynomial time algorithm of the dynamic programming type for solving exact inference (computing partition function) and exact sampling (generating i.i.d. samples) consists of sequential application of an efficient (for planar) or brute-force (for O(1)-sized) inference and sampling to the components as a black box. To illustrate the utility of the new family of tractable graphical models, we first build a polynomial algorithm for inference and sampling of zero-field Ising models over K 33 -minor-free topologies and over K 5 -minor-free topologies—both of which are extensions of the planar zero-field Ising models—which are neither genus- nor treewidth-bounded. Second, we empirically demonstrate an improvement in the approximation quality of the NP-hard problem of inference over the square-grid Ising model in a node-dependent nonzero 'magnetic' field.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

End-to-end learning of multiple sequence alignments with differentiable Smith–Waterman

Abstract Motivation Multiple sequence alignments (MSAs) of homologous sequences contain information on structural and functional constraints and their evolutionary histories. Despite their importance for many downstream tasks, such as structure prediction, MSA generation is often treated as a separate pre-processing step, without any guidance from the application it will be used for. Results Here, we implement a smooth and differentiable version of the Smith–Waterman pairwise alignment algorithm that enables jointly learning an MSA and a downstream machine learning system in an end-to-end fashion. To demonstrate its utility, we introduce SMURF (Smooth Markov Unaligned Random Field), a new method that jointly learns an alignment and the parameters of a Markov Random Field for unsupervised contact prediction. We find that SMURF learns MSAs that mildly improve contact prediction on a diverse set of protein and RNA families. As a proof of concept, we demonstrate that by connecting our differentiable alignment module to AlphaFold2 and maximizing predicted confidence, we can learn MSAs that improve structure predictions over the initial MSAs. Interestingly, the alignments that improve AlphaFold predictions are self-inconsistent and can be viewed as adversarial. This work highlights the potential of differentiable dynamic programming to improve neural network pipelines that rely on an alignment and the potential dangers of optimizing predictions of protein sequences with methods that are not fully understood. Availability and implementation Our code and examples are available at: https://github.com/spetti/SMURF. Supplementary information Supplementary data are available at Bioinformatics online.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2019

PHANOTATE: a novel approach to gene identification in phage genomes

Motivation: Currently there are no tools specifically designed for annotating genes in phages. Several tools are available that have been adapted to run on phage genomes, but due to their underlying design, they are unable to capture the full complexity of phage genomes. Phages have adapted their genomes to be extremely compact, having adjacent genes that overlap and genes completely inside of other longer genes. This non-delineated genome structure makes it difficult for gene prediction using the currently available gene annotators. Here we present PHANOTATE, a novel method for gene calling specifically designed for phage genomes. Although the compact nature of genes in phages is a problem for current gene annotators, we exploit this property by treating a phage genome as a network of paths: where open reading frames are favorable, and overlaps and gaps are less favorable, but still possible. We represent this network of connections as a weighted graph, and use dynamic programing to find the optimal path. Results: We compare PHANOTATE to other gene callers by annotating a set of 2133 complete phage genomes from GenBank, using PHANOTATE and the three most popular gene callers. We found that the four programs agree on 82% of the total predicted genes, with PHANOTATE predicting more genes than the other three. We searched for these extra genes in both GenBank’s non-redundant protein database and all of the metagenomes in the sequence read archive, and found that they are present at levels that suggest that these are functional protein-coding genes. Availability and implementation: https://github.com/deprekate/PHANOTATE. Supplementary information: Supplementary data are available at Bioinformatics online.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2016

Optimal Battery Utilization Over Lifetime for Parallel Hybrid Electric Vehicle to Maximize Fuel Economy

This paper presents a control strategy to maximize fuel economy of a parallel hybrid electric vehicle over a target life of the battery. Many approaches to maximizing fuel economy of parallel hybrid electric vehicle do not consider the effect of control strategy on the life of the battery. This leads to an oversized and underutilized battery. There is a trade-off between how aggressively to use and 'consume' the battery versus to use the engine and consume fuel. The proposed approach addresses this trade-off by exploiting the differences in the fast dynamics of vehicle power management and slow dynamics of battery aging. The control strategy is separated into two parts, (1) Predictive Battery Management (PBM), and (2) Predictive Power Management (PPM). PBM is the higher level control with slow update rate, e.g. once per month, responsible for generating optimal set points for PPM. The considered set points in this paper are the battery power limits and State Of Charge (SOC). The problem of finding the optimal set points over the target battery life that minimize engine fuel consumption is solved using dynamic programming. PPM is the lower level control with high update rate, e.g. a second, responsible for generating the optimal HEV energy management controls and is implemented using model predictive control approach. The PPM objective is to find the engine and battery power commands to achieve the best fuel economy given the battery power and SOC constraints imposed by PBM. Simulation results with a medium duty commercial hybrid electric vehicle and the proposed two-level hierarchical control strategy show that the HEV fuel economy is maximized while meeting a specified target battery life. On the other hand, the optimal unconstrained control strategy achieves marginally higher fuel economy, but fails to meet the target battery life.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2025

Adaptive PID Gain Scheduling Control for Hydropower Turbine Using Neural CDE and Stochastic Distribution Shaping

This paper introduces a gain-scheduling PID controller design strategy for hydroturbine frequency control mode. This scheme first uses real data to learn the nonlinear dynamics of the hydroturbine using neural controlled differential equations and then perturbs the obtained nonlinear system at different equilibrium points, based on which a static output feedback adaptive dynamic programming algorithm is then used to optimize the PID gains for each equilibrium point. Moreover, a continuous-time version of stochastic distribution control is proposed to further fine-tune the optimized PID gains. Finally, the controller is obtained by implementing linear interpolation between the optimized PID control gains. The simulation results show that the proposed gain-scheduling PID controller can control a larger range of operation points compared with the given fixed PID controller and the baseline method. Compared with the given fixed PID controller, the proposed gain-scheduling PID controller can regulate hydroturbine frequency against disturbances induced by power-load variation with over 50% less overshoot for some operation points.

13 HYDRO ENERGY↗

DOE OSTI2020

CoSim: A Simulator for Co-Scheduling of Batch and On-Demand Jobs in HPC Datacenters

The increasing scale and complexity of scientific applications are rapidly transforming the ecosystem of tools, methods, and workflows adopted by the high-performance computing (HPC) community. Big data analytics and deep learning are gaining traction as essential components in this ecosystem in a variety of scenarios, such as, steering of experimental instruments , acceleration of high-fidelity simulations through surrogate computations, and guided ensemble searches. In this context, the batch job model traditionally adopted by the supercomputing in-frastructures needs to be complemented with support to schedule opportunistic on-demand analytics jobs, leading to the problem of efficient preemption of batch jobs with minimum loss of progress. In this paper, we design and implement a simulator, CoSim, that enables on-the-fly analysis of the trade-offs arising between delaying the start of opportunistic on-demand jobs, which leads to longer analytics latency, and loss of progress due to preemption of batch jobs, which is necessary to make room for on-demand jobs. To this end, we propose an algorithm based on dynamic programming with predictable performance and scalability that enables supercomputing infrastructure schedulers to analyze the aforementioned trade-off and take decisions in near real-time. Compared with other state-of-art approaches using traces of the Theta pre-Exascale machine, our approach is capable of finding the optimal solution, while achieving high performance and scalability.

batch job preemption↗

DOE OSTI2022

Optimal Coordination of Distributed Energy Resources Using Deep Deterministic Policy Gradient

Recent studies showed that reinforcement learning (RL) is a promising approach for coordination and control of distributed energy resources (DER) under uncertainties. Many existing RL approaches, including Q-learning and approximate dynamic programming, are based on lookup table methods, which become inefficient when the problem size is large and infeasible when continuous states and actions are involved. In addition, when modeling battery energy storage system (BESS), the loss of life is not reasonably considered into the decision-making process. This paper proposes an innovative deep RL method for DER coordination considering BESS degradation. The proposed deep RL is designed based on an adaptive actor-critic architecture and employs an off-policy deterministic policy gradient method for determining the dispatch operation that minimizes the operation cost and BESS life loss. Case studies were performed to validate the proposed method and demonstrate the effects of incorporating degradation models into control design.

Das, Avijit↗

DOE OSTI2015

Pareto Efficient Policy for Supervisory Power Management Control

n this paper we address the problem of online optimization of the supervisory power management control in parallel hybrid electric vehicles (HEVs). We model HEV opera- tion as a controlled Markov chain using the long-run expected average cost per unit time criterion, and we show that the control policy yielding the Pareto optimal solution minimizes the average cost criterion online. The effectiveness of the proposed solution is validated through simulation and compared to the solution derived with dynamic programming using the average cost criterion.

Markov chain↗