A novel machine learning based lumping approach for the reduction of large kinetic mechanisms for plasma-assisted combustion applications
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Rekkas-Ventiris, Georgios (ORCID:0000000226586586)↗
SEARCH · Engineering Papers
Results for “Machine Learning Algorithms”
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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Skopi: a simulation package for diffractive imaging of noncrystalline biomolecules
X-ray free-electron lasers (XFELs) have the ability to produce ultra-bright femtosecond X-ray pulses for coherent diffraction imaging of biomolecules. While the development of methods and algorithms for macromolecular crystallography is now mature, XFEL experiments involving aerosolized or solvated biomolecular samples offer new challenges in terms of both experimental design and data processing. Skopi is a simulation package that can generate single-hit diffraction images for reconstruction algorithms, multi-hit diffraction images of aggregated particles for training machine learning classifiers using labeled data, diffraction images of randomly distributed particles for fluctuation X-ray scattering algorithms, and diffraction images of reference and target particles for holographic reconstruction algorithms. Skopi is a resource to aid feasibility studies and advance the development of algorithms for noncrystalline experiments at XFEL facilities.
59 BASIC BIOLOGICAL SCIENCES↗
PowerModel-AI: A First On-the-Fly Machine-Learning Predictor for AC Power Flow Solutions
The real-time creation of machine-learning models via active or on-the-fly learning has attracted considerable interest across various scientific and engineering disciplines. These algorithms enable machines to build models autonomously while remaining operational. Through a series of query strategies, the machine can evaluate whether newly encountered data fall outside the scope of the existing training set. In this study, we introduce PowerModel-AI, an end-to-end machine learning software designed to accurately predict AC power flow solutions. We present detailed justifications for our model design choices and demonstrate that selecting the right input features effectively captures load flow decoupling inherent in power flow equations. Our approach incorporates on-the-fly learning, where power flow calculations are initiated only when the machine detects a need to improve the dataset in regions where the model’s suboptimal performance is based on specific criteria. Otherwise, the existing model is used for power flow predictions. This study includes analyses of five Texas A&M synthetic power grid cases, encompassing the 14-, 30-, 37-, 200-, and 500-bus systems. The training and test datasets were generated using PowerModels.jl, an open-source power flow solver/optimizer developed at Los Alamos National Laboratory, NM, USA.
24 POWER TRANSMISSION AND DISTRIBUTION↗
Machine learning-based real-time monitoring system for smart connected worker to improve energy efficiency
Recent advances in machine learning and computer vision brought to light technologies and algorithms that serve as new opportunities for creating intelligent and efficient manufacturing systems. In this study, the real-time monitoring system of manufacturing workflow for the Smart Connected Worker (SCW) is developed for the small and medium-sized manufacturers (SMMs), which integrates state-of-the-art machine learning techniques with the workplace scenarios of advanced manufacturing systems. Specifically, object detection and text recognition models are investigated and adopted to ameliorate the labor-intensive machine state monitoring process, while artificial neural networks are introduced to enable real-time energy disaggregation for further optimization. The developed system achieved efficient supervision and accurate information analysis in real-time for prolonged working conditions, which could effectively reduce the cost related to human labor, as well as provide an affordable solution for SMMs. The competent experiment results also demonstrated the feasibility and effectiveness of integrating machine learning technologies into the realm of advanced manufacturing systems.
42 ENGINEERING↗
Automated algorithms to build active galactic nucleus classifiers
ABSTRACT We present a machine learning model to classify active galactic nuclei (AGNs) and galaxies (AGN-galaxy classifier) and a model to identify type 1 (optically unabsorbed) and type 2 (optically absorbed) AGN (type 1/2 classifier). We test tree-based algorithms, using training samples built from the X-ray Multi-Mirror Mission–Newton (XMM–Newton) catalogue and the Sloan Digital Sky Survey (SDSS), with labels derived from the SDSS survey. The performance was tested making use of simulations and of cross-validation techniques. With a set of features including spectroscopic redshifts and X-ray parameters connected to source properties (e.g. fluxes and extension), as well as features related to X-ray instrumental conditions, the precision and recall for AGN identification are 94 and 93 per cent, while the type 1/2 classifier has a precision of 74 per cent and a recall of 80 per cent for type 2 AGNs. The performance obtained with photometric redshifts is very similar to that achieved with spectroscopic redshifts in both test cases, while there is a decrease in performance when excluding redshifts. Our machine learning model trained on X-ray features can accurately identify AGN in extragalactic surveys. The type 1/2 classifier has a valuable performance for type 2 AGNs, but its ability to generalize without redshifts is hampered by the limited census of absorbed AGN at high redshift.
Falocco, S. (ORCID:0000000299841103)↗
Sparsified time-dependent Fourier neural operators for fusion simulations
This paper presents a sparsified Fourier neural operator for coupled time-dependent partial differential equations (ST-FNO) as an efficient machine learning surrogate for fluid and particle-based fusion codes such as NIMROD (Non-Ideal Magnetohydrodynamics with Rotation - Open Discussion) and GTC (Gyrokinetic Toroidal Code). ST-FNO leverages the structures in the governing equations and utilizes neural operators to represent Green's function-like numerical operators in the corresponding numerical solvers. Once trained, ST-FNO can rapidly and accurately predict dynamics in fusion devices compared with first-principle numerical algorithms. In general, ST-FNO represents an efficient and accurate machine learning surrogate for numerical simulators for multi-variable nonlinear time-dependent partial differential equations, with the proposed architectures and loss functions. The efficacy of ST-FNO has been demonstrated using quiescent H-mode simulation data from NIMROD and kink-mode simulation data from GTC. The ST-FNO H-mode results show orders of magnitude reduction in memory and central processing unit usage in comparison with the numerical solvers in NIMROD when computing fields over a selected poloidal plane. The ST-FNO kink-mode results achieve a factor of 2 reduction in the number of parameters compared to baseline FNO models without accuracy loss.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Design of intrinsically disordered protein variants with diverse structural properties
Intrinsically disordered proteins (IDPs) perform a broad range of functions in biology, suggesting that the ability to design IDPs could help expand the repertoire of proteins with novel functions. Computational design of IDPs with specific conformational properties has, however, been difficult because of their substantial dynamics and structural complexity. We describe a general algorithm for designing IDPs with specific structural properties. We demonstrate the power of the algorithm by generating variants of naturally occurring IDPs that differ in compaction, long-range contacts, and propensity to phase separate. We experimentally tested and validated our designs and analyzed the sequence features that determine conformations. We show how our results are captured by a machine learning model, enabling us to speed up the algorithm. Our work expands the toolbox for computational protein design and will facilitate the design of proteins whose functions exploit the many properties afforded by protein disorder.
Science & Technology - Other Topics↗
Protonation Dynamics of Confined Ethanol–Water Mixtures in H-ZSM-5 from Machine Learning-Driven Metadynamics
Zeolites are indispensable heterogeneous catalysts in industrial chemical processes, valued for their strong Brønsted acidity, well-defined microporous frameworks, and tunable pore structures. Their catalytic activity arises primarily from Brønsted acid sites (BAS), typically present as bridging hydroxyl groups (Si–OH–Al). Under aqueous reaction conditions, these protons interact dynamically with water and alcohol molecules, leading to complex solvation and protonation behavior within confined pores. In this study, we investigate the protonation equilibrium occurring between ethanol and water at the BAS of acidic zeolites under varying hydration levels, i.e., C2H5OH–(H2O)n, n=1–4. Local structure was analyzed through an adaptive-learning global optimization algorithm, while enhanced sampling molecular dynamics simulations with Well-Tempered Metadynamics (WMetaD) and machine learning interatomic potentials (MLPs) provide free-energy surfaces (FES) at variable hydration levels. The results reveal a strong dependence of proton localization on the degree of hydration. At low hydration (1 water molecule), the proton resides predominantly on ethanol; with 2 water molecules, it shifts toward water, and at higher hydration (3 or more water molecules), it becomes extensively delocalized over the water cluster. These findings underscore the critical role of solvation in modulating acid site behavior and suggest that a minimum of three water molecules is necessary to fully stabilize the proton on water within the zeolite framework. This solvation threshold has significant implications for catalytic processes, particularly in biomass conversion reactions where alcohol protonation is a key step in dehydration mechanisms.
machine learning↗
High-Throughput Discovery Illuminates Design Principles and Limits for Long-Lived Charged Species in Organic Electrolytes
The chemical stability of charged molecules in all-organic redox flow batteries (RFBs) is required for the prolonged operation of these devices. Molecular engineering and electrolyte optimization are used to mitigate parasitic reactions and extend the lifetimes of the charge carriers. However, how much can structural variation extend the lifetime? To probe this query, we designed a high-throughput kinetic study of the radical cation of N-methylphenothiazinium, guided by statistical sampling and learning algorithms. Using Argonne’s autonomous discovery facility, we conducted over 6,000 kinetic experiments with robotic sample preparation, parallel kinetic measurements, and machine learning inputs, testing 188 solvent molecules selected from a space of over 540 candidates from 11 chemical classes. Algorithmic selections guided us to stable solvent candidates, which were further tested in high concentration with and without supporting electrolyte. Our findings reveal the inherent difficulty of exceeding the current state of the art through solvent variation. The desired stability is statistically rare and poorly predictable. Among the many tested, only three solvents significantly outperformed our baseline, acetonitrile─and none by more than a factor of 3─suggesting a general challenge in achieving the necessary techno-economic targets. Furthermore, we suggest that self-discharge through solvent homolysis is the cause of the observed limitations. Several structural motifs contribute to >1,000 h half-life stability including molecular simplicity, symmetry, oxidation complement, and strategic fluorination. Importantly, this workflow establishes effective assays for diagnosing and predicting oxidative stress for highly stable liquid electrolytes in all batteries.
Batteries↗
A multilayer multi-configurational approach to efficiently simulate large-scale circuit-based quantum computers on classical machines
Here, a multilayer multi-configurational theory framework is adapted to simulate circuit-based quantum computers. Quantum addition of superpositions of an exponential number of summands is performed in polynomial time with high accuracy. We demonstrate numerically accurate calculations including up to one million qubits for entangling benchmarks. Simulation cost can be assessed by entropy-based entanglement measures. For the considered systems, we show that the entanglement only grows weakly with the system size. The present simulations demonstrate how quantum algorithms in low-entropy regimes can be used efficiently on classically simulated quantum computers.
97 MATHEMATICS AND COMPUTING↗
jaxhps: An elliptic PDE solver built with machine learning in mind
Elliptic partial differential equations (PDEs) can model many physical phenomena, such as electrostatics, acoustics, wave propagation, and diffusion. In scientific machine learning settings, a high-throughput PDE solver may be required to generate a training dataset, run in the inner loop of an iterative algorithm, or interface directly with a deep neural network. To provide value to machine learning users, such a PDE solver must be compatible with standard automatic differentiation frameworks, scale efficiently when run on graphics processing units (GPUs), and maintain high accuracy for a large range of input parameters. We have designed the jaxhps package with these use-cases in mind by implementing a highly efficient and accurate solver for elliptic problems with native hardware acceleration and automatic differentiation support.
97 MATHEMATICS AND COMPUTING↗
Quantum circuit fidelity estimation using machine learning
The computational power of real-world quantum computers is limited by errors. When using quantum computers to perform algorithms which cannot be efficiently simulated classically, it is important to quantify the accuracy with which the computation has been performed. In this work, we introduce a machine learning-based technique to estimate the fidelity between the state produced by a noisy quantum circuit and the target state corresponding to ideal noise-free computation. Our machine learning model is trained in a supervised manner, using smaller or simpler circuits for which the fidelity can be estimated using other techniques like direct fidelity estimation and quantum state tomography. Here we demonstrate that, for simulated random quantum circuits with a realistic noise model, the trained model can predict the fidelities of more complicated circuits for which such methods are infeasible. In particular, we show that the trained model may make predictions for circuits with higher degrees of entanglement than were available in the training set and that the model may make predictions for non-Clifford circuits even when the training set included only Clifford-reducible circuits. This empirical demonstration suggests classical machine learning may be useful for making predictions about beyond-classical quantum circuits for some non-trivial problems.
97 MATHEMATICS AND COMPUTING↗
Nonlinear Optimization Methods for Large-Scale Learning
Future advances in large-scale machine learning depend heavily on the availability of new and more powerful nonlinear optimization methods. The goal of this project is to address this challenge by designing new optimization algorithms that can deal with the scale, nonlinearity and stochasticity arising in machine learning models. Our research will provide the theoretical foundations for the new methods, and will involve intensive numerical testing on state-of-the-art machine learning systems. The project is organized into three interrelated projects that constitute a broad research agenda in the area of large-scale stochastic optimization for data science.
97 MATHEMATICS AND COMPUTING↗
Run Time Assurance for Electric Vertical Takeoff and Landing Aircraft
NASA is conducting research to demonstrate and evaluate the application of Run Time Assurance (RTA) as a means to assure safety in Electric Vertical Takeoff and Landing (eVTOL) aircraft with highly automated or autonomous flight capability supervised by a single onboard pilot. The work described in this report demonstrates an application of RTA and examines the implications for design and analysis of aircraft functions and systems; aircraft safety hazards; safety assurance; development assurance; and pilot tasks and performance. This research effort also seeks to assess the efficacy of the combined application of traditional Functional Hazard Analysis (FHA) and the more modern System Theoretic Process Analysis (STPA) techniques to perform hazard analyses on aircraft with complex automated and autonomous systems and an onboard pilot. During the research effort we developed architectural designs of two alternate eVTOL aircraft, generally following the process characterized in the SAE standards ARP4754 and ARP4761. The design has focused on the control architectures of these aircraft, which are identical except that one incorporates RTA techniques to reduce the criticality of some key software components. Artifacts of this process include a taxonomy of aircraft-level functions, aircraft-level architecture diagrams, aircraft-level functional hazard assessments (AFHA), function allocations onto aircraft systems and subsystems, functional block diagrams for a select set of control-related functions, and system-level functional hazard assessments (SFHA) for those functions. This project has highlighted the notion that DAL D is something of a sweet spot for low-confidence controllers in an RTA-based design. Among the many activities described in DO-178C, the activities related to requirement verifiability, algorithmic accuracy, and test coverage can be the most challenging for the kinds of advanced control techniques that may be desirable in novel UAM designs, such as adaptive control, machine-learning, artificial intelligence, numerical search, and Monte Carlo based algorithms. Moreover, the standard requires that development teams demonstrate that errors leading to unacceptable failure conditions have been removed from the software. The RTA architecture, which cordons off the low-confidence function, makes it much easier to show this for these kinds of algorithms. With regard to the use of STPA and FHA as complementary hazard analysis techniques, our research effort led us to the conclusion that STPA should be used to derive requirements for hardware and software systems and/or components. Also, STPA is a natural complement to other processes in ARP4754A involving design studies and iteration.
Run-time assurance↗
An Intelligent Distributed Ledger Construction Algorithm for IoT
Blockchain is the next generation of secure data management that creates near-immutable decentralized storage. Secure cryptography created a niche for blockchain to provide alternatives to well-known security compromises. However, design bottlenecks with traditional blockchain data structures scale poorly with increased network usage and are extremely computation-intensive. This made the technology difficult to combine with limited devices, like those in Internet of Things networks. In protocols like IOTA, replacement of blockchain's linked-list queue processing with a lightweight dynamic ledger showed remarkable throughput performance increase. However, current stochastic algorithms for ledger construction suffer distinct trade-offs between efficiency and security. This work proposed a machine-learning approach with a multi-arm bandit that resolved these issues and was designed for auditing on limited devices. This algorithm was tested in a reinforcement-learning environment simulating the IOTA ledger's construction with a decision tree. This study showed through regret analysis and experimentation that this approach was secure against impulse manipulation attacks while remaining energy-efficient. Although the IOTA protocol was a pioneer for lightweight distributed ledgers, it is expected that future blockchain protocols will adopt techniques similar to those presented in this work.
multi-arm bandit↗
Statistical and Machine-Learning Classifier Framework to Improve Pulse Shape Discrimination System Design
Pulse shape discrimination (PSD) is a variety of statistical classifier. Fully-realized statistical classifiers rely on a comprehensive set of tools for designing, building, and implementing. PSD advances rely on improvements to the implemented algorithm. PSD advances can be improved by using conventional statistical classifier or machine learning methods. This paper provides the reader with a glossary of classifier-building elements and their functions in a fully-designed and operational classifier framework that can be used to discover opportunities for improving PSD classifier projects. This paper recommends reporting the PSD classifier’s receiver operating characteristic (ROC) curve and its behavior at a gamma rejection rate (GRR) relevant for realistic applications.
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
PASTA: A Parallel Sparse Tensor Algorithm Benchmark Suite
Tensor methods have gained increasingly attention from various applications, including machine learning, quantum chemistry, healthcare analytics, social network analysis, data mining, and signal processing, to name a few. Sparse tensors and their algorithms become critical to further improve the performance of these methods and enhance the interpretability of their output. This work presents a sparse tensor algorithm benchmark suite (PASTA) for single- and multi-core CPUs. To the best of our knowledge, this is the first benchmark suite for sparse tensor world. PASTA targets on: 1) helping application users to evaluate different computer systems using its representative computational workloads; 2) providing insights to better utilize existed computer architecture and systems and inspiration for the future design. This benchmark suite will be publicly released.
HPC, sparse tensor, benchmark↗
A real-time machine learning-based disruption predictor in DIII-D
A disruption prediction algorithm, named DPRF (Disruption Prediction using Random Forests), has run in real-time in the DIII-D plasma control system (PCS) over more than 900 discharges. DPRF naturally provides a probability mapping associated to its predictions, i.e. the disruptivity signal, now incorporated in the DIII-D PCS. Here, we report on disruption prediction accomplishments in terms of shot-by-shot performances, by simulating alarms on each discharge as in the PCS framework. Due to the optimised performance metric chosen to evaluate DPRF, we find that almost all disruptive discharges are detected in average with few hundred of milliseconds of warning time, but this comes at a high cost of false alarms produced. Performances are not satisfying ITER requirements, where the success rate has to be higher than 95%, but this is not completely unexpected. DPRF is trained on many years of major disruptions occurring during the flattop phase of the plasma current on DIII-D, but without any differentiation by cause. Furthermore, we find that DPRF is affected by a relatively high fraction of false alarms occurring during the first 500 milliseconds from the flattop onset. This subtle effect, more evident on the discharges where DPRF ran in real-time, can be marginalized by taking specific precautions on the validity range of the predictions, and performances do improve. Even if presently burdened by some limitations, DPRF provides an incredible and novel advantage. Thanks to the feature contribution analysis (e.g., the identification of which signals contributed to triggering an alarm), it is possible to interpret and explain DPRF predictions. It is the first time that such interpretability features is exploited by a disruption predictor: by uncovering the disruption events' causes, a better understanding of disruption dynamics is achieved, and a clear path toward the design of disruption avoidance strategies can be provided.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗