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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 OSTI2026

Quantum-inspired weight-constrained neural network: Reducing variable numbers by 100× compared to standard neural networks

Although quantum machine learning has shown great promise, the practical application of quantum computers remains constrained in the noisy intermediate-scale quantum era. To take advantage of quantum machine learning, we investigate the underlying mathematical principles of these quantum models and find that the quantum neural network with amplitude encoding is equivalent to a weight-constrained neural network. Motivated by this discovery, we develop a classical weight-constrained neural network. We find that this approach can reduce the number of variables in a classical neural network by a factor of 135 while preserving its accuracy. In addition, we develop a dropout method to enhance the robustness of quantum machine learning models, which are highly susceptible to adversarial attacks. This technique can also be applied to improve the adversarial robustness of the classical weight-constrained neural network, which is essential for industry applications, such as self-driving vehicles. Our work offers an approach to reduce the complexity of large classical neural networks, addressing a critical challenge in machine learning.

quantum algorithms & computation↗
DOE OSTI2025

Quantum annealing-assisted lattice optimization

High Entropy Alloys (HEAs) have drawn great interest due to their exceptional properties compared to conventional materials. The configuration of HEA system is considered a key to their superior properties, but exhausting all possible configurations of atom coordinates and species to find the ground energy state is extremely challenging. In this work, we proposed a quantum annealing-assisted lattice optimization (QALO) algorithm, which is an active learning framework that integrates the Field-aware Factorization Machine (FFM) as the surrogate model for lattice energy prediction, Quantum Annealing (QA) as an optimizer and Machine Learning Potential (MLP) for ground truth energy calculation. By applying our algorithm to the NbMoTaW alloy, we reproduced the Nb depletion and W enrichment observed in bulk HEA. We found our optimized HEAs to have superior mechanical properties compared to the randomly generated alloy configurations. Our algorithm highlights the potential of quantum computing in materials design and discovery, laying a foundation for further exploring and optimizing structure-property relationships.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Machine learning for arbitrary single-qubit rotations on an embedded device

Here, in this study, we present a technique for using machine learning (ML) for single-qubit gate synthesis on field-programmable logic for a superconducting transmon-based quantum computer based on simulated studies. Our approach is multi-stage. We first “bootstrap” a model based on simulation with access to the full state vector for measuring gate fidelity. We next present an algorithm, named adapted randomized benchmarking (ARB), for fine-tuning the gate on hardware based on measurements of the devices. We also present techniques for deploying the model on programmable devices with care to reduce the required resources. While the techniques here are applied to a transmon-based computer, many of them are portable to other architectures.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Quantum-Inspired Bayesian Sampling for Uncertainty Quantification and Machine Learning (Final Technical Report)

With increasing simulation and measurement data, machine learning and artificial intelligence have been widely used in computational decision-making of complex engineering systems. The resulting tools, such as uncertainty quantification solvers, reinforcement learning, and physics-informed machine learning, have achieved great success in critical DOE tasks such as material discovery and design, energy system modeling and control, and numerical weather and climate prediction. A core topic in scientific machine learning and artificial intelligence is Bayesian inference: given an observed data set, people want to estimate the posterior distribution of a (possibly large) number of hidden parameters. Due to the flexibility and weak assumptions, Bayesian sampling has been the mainstream Bayesian inference solvers despite the rapid progress of approximate Bayesian inference. Classical Bayesian sampling methods such as Markov-chain Monte Carlo suffer from a low-acceptance rate due to the random walk nature, therefore state-of-the-art techniques use Hamiltonian Monte Carlo and its variants to efficiently draw posterior samples in a high dimension. The key idea of Hamiltonian Monte Carlo and its variants is to simulate the Hamiltonian dynamics of a classical particle with a fixed mass, and their performance significantly degrades when the posterior distribution is highly spiky or has multiple modes. Leveraging the idea of quantum physics, this project has investigated new theory, algorithms and applications of Bayesian inference (especially Bayesian sampling). The main results include: (1) novel quantum-inspired Bayesian sampling methods that can lead to better accuracy for challenging multi-modal or spiky distributions, (2) more scalable machine learning framework leveraging tensor-compressed Bayesian inference, and (3) Bayesian and sampling approaches for verifying the robustness of continuous and binary neural networks.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Provable bounds for noise-free expectation values computed from noisy samples

Quantum computing has emerged as a powerful computational paradigm capable of solving problems beyond the reach of classical computers. However, today’s quantum computers are noisy, posing challenges to obtaining accurate results. Here, we explore the impact of noise on quantum computing, focusing on the challenges in sampling bit strings from noisy quantum computers and the implications for optimization and machine learning. We formally quantify the sampling overhead to extract good samples from noisy quantum computers and relate it to the layer fidelity, a metric to determine the performance of noisy quantum processors. Further, we show how this allows us to use the conditional value at risk of noisy samples to determine provable bounds on noise-free expectation values. We discuss how to leverage these bounds for different algorithms and demonstrate our findings through experiments on real quantum computers involving up to 127 qubits. The results show strong alignment with theoretical predictions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Ab initio Molecular Dynamics Beyond Density Functional Theory

The funding from this award supported the development of new theoretical methods that both increase the accuracy of quantum simulations beyond that of density functional theory, as well as reduce the cost of such simulations, for example, through machine learning and algorithmic improvements. The improvements lead to, in some cases, orders of magnitude increases in simulation speed as well as orders of magnitude increase in accuracy, compared to before this work was started. This translates to both greater certainty in making predictions about chemical phenomena that are currently studied computationally, as well as laying the ground-work for the study of new areas of chemistry that have not traditionally been simulated, because of the new time-scales and accuracies that can be reached.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Continuous-variable quantum Boltzmann machine

Here, we propose a continuous-variable quantum Boltzmann machine (CVQBM) using a powerful energy-based neural network. It can be realized experimentally on a continuous-variable (CV) photonic quantum computer. We used a CV quantum imaginary time evolution (QITE) algorithm to prepare the essential thermal state and then designed the CVQBM to proficiently generate continuous probability distributions. We applied our method to both classical and quantum data. Using real-world classical data, such as synthetic-aperture radar (SAR) images, we generated probability distributions. For quantum data, we used the output of CV quantum circuits. We obtained high fidelity and low Kullback–Leibler (KL) divergence showing that our CVQBM learns distributions from given data well and generates data sampling from that distribution efficiently. We also discussed the experimental feasibility of our proposed CVQBM. Our method can be applied to a wide range of real-world problems by choosing an appropriate target distribution (corresponding to, e.g., SAR images, medical images, and risk management in finance). Moreover, our CVQBM is versatile and could be programmed to perform tasks beyond generation, such as anomaly detection.

SAR images↗
DOE OSTI2025

Universal energy-speed-accuracy trade-offs in driven nonequilibrium systems

The connection between measure theoretic optimal transport and dissipative nonequilibrium dynamics provides a language for quantifying nonequilibrium control costs, leading to a collection of thermodynamic speed limits, which rely on the assumption that the target probability distribution is perfectly realized. This is almost never the case in experiments or numerical simulations, so here we address the situation in which the external controller is imperfect. We obtain a lower bound for the dissipated work in generic nonequilibrium control problems that (1) is asymptotically tight and (2) matches the thermodynamic speed limit in the case of optimal driving. Along with analytically solvable examples, we refine this imperfect driving notion to systems in which the controlled degrees of freedom are slow relative to the nonequilibrium relaxation rate, and identify independent energy contributions from fast and slow degrees of freedom. Furthermore, we develop a strategy for optimizing minimally dissipative protocols based on optimal transport flow matching, a generative machine learning technique. Furthermore, this latter approach ensures the scalability of both the theoretical and computational framework we put forth. Crucially, we demonstrate that we can compute the terms in our bound numerically using efficient algorithms from the computational optimal transport literature and that the protocols we learn saturate the bound.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Physics-Reinforced Machine Learning Algorithms for Multiscale Closure Model Discovery

The central objective of this project was to address the challenge of modeling and simulating complex multiscale turbulence phenomena by leveraging physics-guided machine learning (PGML) and hybrid modeling approaches. By integrating physics-based methods with data-driven models, the research focused on achieving robust and scalable solutions for geophysical turbulence, enhancing numerical weather prediction and climate research tools. The project resulted in significant advancements in computational modeling paradigms, predictive tools for reduced-order modeling, and innovative algorithms for fluid dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Fast Machine Learning for Quantum Control of Microwave Qudits on Edge Hardware

Quantum optimal control is a promising approach to improve the accuracy of quantum gates, but it relies on complex algorithms to determine the best control settings. CPU or GPU-based approaches often have delays that are too long to be applied in practice. It is paramount to have systems with extremely low delays to quickly and with high fidelity adjust quantum hardware settings, where fidelity is defined as overlap with a target quantum state. Here, we utilize machine learning (ML) models to determine control-pulse parameters for preparing Selective Number-dependent Arbitrary Phase (SNAP) gates in microwave cavity qudits, which are multi-level quantum systems that serve as elementary computation units for quantum computing. The methodology involves data generation using classical optimization techniques, ML model development, design space exploration, and quantization for hardware implementation. Our results demonstrate the efficacy of the proposed approach, with optimized models achieving low gate trace infidelity near $10^{-3}$ and efficient utilization of programmable logic resources.

Sanders, Flor [Columbia U.]↗
DOE OSTI2025

Fragme∩t: An Open‐Source Framework for Multiscale Quantum Chemistry Based on Fragmentation

Fragment-based quantum chemistry offers a means to circumvent the nonlinear computational scaling of conventional electronic structure calculations, by partitioning a large calculation into smaller subsystems then considering the many-body interactions between them. Variants of this approach have been used to parameterize classical force fields and machine learning potentials, applications that benefit from interoperability between quantum chemistry codes. However, there is a dearth of software that provides interoperability yet is purpose-built to handle the combinatorial complexity of fragment-based calculations. To fill this void we introduce “Fragme∩t”, an open-source software application that provides a tool for community validation of fragment-based methods, a platform for developing new approximations, and a framework for analyzing many-body interactions. Fragme∩t includes algorithms for automatic fragment generation and structure modification, and for distance- and energy-based screening of the requisite subsystems. Checkpointing, database management, and parallelization are handled internally and results are archived in a portable database. Interfaces to various quantum chemistry engines are easy to write and exist already for Q-Chem, PySCF, xTB, Orca, CP2K, MRCC, Psi4, NWChem, GAMESS, and MOPAC. Applications reported here demonstrate parallel efficiencies around 96% on more than 1000 processors but also showcase that the code can handle large-scale protein fragmentation using only workstation hardware, all with a codebase that is designed to be usable by non-experts. Fragme∩t conforms to modern software engineering best practices and is built upon well established technologies including Python, SQLite, and Ray. The source code is available under the Apache 2.0 license.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Learning energy-based representations of quantum many-body states

Efficient representation of quantum many-body states on classical computers is a problem of practical importance. An ideal representation of a quantum state combines a succinct characterization informed by the structure and symmetries of the system along with the ability to predict the physical observables of interest. Several machine-learning approaches have been recently used to construct such classical representations, which enable predictions of observables and account for physical symmetries. However, the structure of a quantum state typically gets lost unless a specialized is employed based on prior knowledge of the system. Moreover, most such approaches give no information about what states are easier to learn in comparison with others. Here, we propose a generative energy-based representation of quantum many-body states derived from Gibbs distributions used for modeling the thermal states of classical spin systems. Based on the prior information on a family of quantum states, the energy function can be specified by a small number of parameters using an explicit low-degree polynomial or a generic parametric family such as neural nets and can naturally include the known symmetries of the system. Our results show that such a representation can be efficiently learned from data using exact algorithms in a form that enables the prediction of expectation values of physical observables. Importantly, the structure of the learned energy function provides a natural explanation for the difficulty of learning an energy-based representation of a given class of quantum states when measured in a certain basis. Published by the American Physical Society 2024

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Uncontrolled Learning: Codesign of Neuromorphic Hardware Topology for Neuromorphic Algorithms

Neuromorphic computing has the potential to revolutionize future technologies and our understanding of intelligence, yet it remains challenging to realize in practice. The learning-from-mistakes algorithm, inspired by the brain's simple learning rules of inhibition and pruning, is one of the few brain-like training methods. This algorithm is implemented in neuromorphic memristive hardware through a codesign process that evaluates essential hardware trade-offs. While the algorithm effectively trains small networks as binary classifiers and perceptrons, performance declines significantly with increasing network size unless the hardware is tailored to the algorithm. This work investigates the trade-offs between depth, controllability, and capacity—the number of learnable patterns—in neuromorphic hardware. This highlights the importance of topology and governing equations, providing theoretical tools to evaluate a device's computational capacity based on its measurements and circuit structure. The findings show that breaking neural network symmetry enhances both controllability and capacity. Additionally, by pruning the circuit, neuromorphic algorithms in all-memristive circuits can utilize stochastic resources to create local contrasts in network weights. Through combined experimental and simulation efforts, the parameters are identified that enable networks to exhibit emergent intelligence from simple rules, advancing the potential of neuromorphic computing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Arbitrary Polynomial Separations in Trainable Quantum Machine Learning

Recent theoretical results in quantum machine learning have demonstrated a general trade-off between the expressive power of quantum neural networks (QNNs) and their trainability; as a corollary of these results, practical exponential separations in expressive power over classical machine learning models are believed to be infeasible as such QNNs take a time to train that is exponential in the model size. We here circumvent these negative results by constructing a hierarchy of efficiently trainable QNNs that exhibit unconditionally provable, polynomial memory separations of arbitrary constant degree over classical neural networks—including state-of-the-art models, such as Transformers—in performing a classical sequence modeling task. This construction is also computationally efficient, as each unit cell of the introduced class of QNNs only has constant gate complexity. We show that contextuality—informally, a quantitative notion of semantic ambiguity—is the source of the expressivity separation, suggesting that other learning tasks with this property may be a natural setting for the use of quantum learning algorithms.

Anschuetz, Eric R. [California Institute of Techno↗
DOE OSTI2026

Toward a microscopic picture of hadronization and multi-parton processes

This project advanced the understanding of how quarks and gluons produced in high-energy collisions transform into the hadrons observed in particle detectors, a fundamental process known as quantum chromodynamics (QCD) hadronization. By combining theoretical calculations, quantum simulation methods, and modern AI techniques, the research developed new tools to study multi-parton dynamics and nonperturbative effects that are essential for interpreting data from current and future nuclear physics experiments. Key outcomes include new theoretical frameworks for jet and hadron measurements, pioneering quantum simulation algorithms for real-time dynamics in field theories, and the development of advanced machine-learning models, such as diffusion models and explainable classifiers, to simulate and analyze collider events. These results are directly relevant to experiments at Jefferson Lab, Brookhaven National Laboratory, and the future Electron-Ion Collider, and they also have a broader impact in areas such as quantum information science and data-driven modeling of complex systems. The project supported the training of graduate students and postdoctoral fellows and contributed to the broader scientific community through publications, workshops, and collaborative activities. Overall, this work provides new insights into the microscopic mechanisms of hadron formation and establishes a foundation for future studies at the intersection of nuclear physics, artificial intelligence, and quantum computing.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Few measurement shots challenge generalization in learning to classify entanglement

The ability to extract general laws from a few known examples depends on the complexity of the problem and on the amount of training data. In the quantum setting, the learner's generalization performance is further challenged by the destructive nature of quantum measurements that, together with the no-cloning theorem, limits the amount of information that can be extracted from each training sample. In this paper we focus on hybrid quantum learning techniques where classical machine-learning methods are paired with quantum algorithms and show that, in some settings, the uncertainty coming from a few measurement shots can be the dominant source of errors. We identify an instance of this possibly general issue by focusing on the classification of maximally entangled vs. separable states, showing that this toy problem becomes challenging for learners unaware of entanglement theory. Finally, we introduce an estimator based on classical shadows that performs better in the big data, few copy regime. Our results show that the naive application of classical machine-learning methods to the quantum setting is problematic, and that a better theoretical foundation of quantum learning is required.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Shadow molecular dynamics for flexible multipole models

Shadow molecular dynamics provide an efficient and stable atomistic simulation framework for flexible charge models with long-range electrostatic interactions. Shadow molecular dynamics simulations are driven by approximate “shadow” Born–Oppenheimer potentials for which the exact charges and forces are directly accessible without relying on costly (and approximate) iterative solvers. While previous implementations have been limited to atomic monopole charge distributions, we extend this approach to flexible multipole models. We derive detailed expressions for the shadow energy functions, potentials, and force terms, explicitly incorporating monopole–monopole, dipole–monopole, and dipole–dipole interactions. In our formulation, both atomic monopoles and atomic dipoles are treated as extended dynamical variables alongside the propagation of the nuclear degrees of freedom. We demonstrate that introducing the additional dipole degrees of freedom preserves the stability and accuracy previously seen in monopole-only shadow molecular dynamics simulations. In addition, we present a shadow molecular dynamics scheme where the monopole charges are held fixed while the dipoles remain flexible. Our extended shadow dynamics provide a framework for stable, computationally efficient, and versatile molecular dynamics simulations involving long-range interactions between flexible multipoles. This is of particular current interest in combination with machine-learned interatomic potentials, including long-range electrostatic interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

How to Build a Quantum Supercomputer: Scaling from Hundreds to Millions of Qubits

In the span of four decades, quantum computation has evolved from an intellectual curiosity to a potentially realizable technology. Today, small-scale demonstrations have become possible for quantum algorithmic primitives on hundreds of physical qubits and proof-of-principle error-correction on a single logical qubit. Nevertheless, despite significant progress and excitement, the path toward a full-stack scalable technology is largely unknown. There are significant outstanding quantum hardware, fabrication, software architecture, and algorithmic challenges that are either unresolved or overlooked. These issues could seriously undermine the arrival of utility-scale quantum computers for the foreseeable future. Here, we provide a comprehensive review of these scaling challenges. We show how the road to scaling could be paved by adopting existing semiconductor technology to build much higher-quality qubits, employing system engineering approaches, and performing distributed quantum computation within heterogeneous high-performance computing infrastructures. These opportunities for research and development could unlock certain promising applications, in particular, efficient quantum simulation/learning of quantum data generated by natural or engineered quantum systems. To estimate the true cost of such promises, we provide a detailed resource and sensitivity analysis for classically hard quantum chemistry calculations on surface-code error-corrected quantum computers given current, target, and desired hardware specifications based on superconducting qubits, accounting for a realistic distribution of errors. Furthermore, we argue that, to tackle industry-scale classical optimization and machine learning problems in a cost-effective manner, heterogeneous quantum-probabilistic computing with custom-designed accelerators should be considered as a complementary path toward scalability.

Mohseni, Masoud↗