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At least 127 records · Page 7

Next-Generation Materials Design: Quantum Mechanics and Data-Driven Modeling

The future of materials design is rapidly advancing through the combination of quantum mechanics and data-driven modeling. These approaches integrate quantum principles with advanced data analysis, enabling precise insights into material behavior. This talk will highlight recent progress in using these methods for computational design, particularly in high-entropy alloy catalysts, emphasizing the role of hierarchical machine-learning architectures for accurate predictions. Additionally, I will discuss our work on developing machine learning interatomic potentials (MLPs) for single-element metals, metal oxides, and alloys under extreme conditions, focusing on melting behavior and phase properties at high temperatures and pressures. We have also refined our MLP models to capture dynamic surface interactions, such as CO2 and CO adsorption on MgO, using both static and molecular dynamics simulations. These models maintain high accuracy while significantly reducing computational costs compared to first-principles calculations. By enabling efficient and accurate simulations, this work supports broader community adoption, optimizes datasets for materials discovery, and extends the accessible time, size, and environmental conditions beyond the limits of experiments and traditional simulations.

machine learning↗

Improved Charge Sensing on a SiMOS Double Quantum Dot using a Cryogenic Skipper Readout ASIC (Quandarum)

Major outstanding questions in high-energy physics such as the nature of dark matter and the existence of interactions beyond the standard model require new measurement techniques which are extremely sensitive to minute electromagnetic fields. An array of entangled spin qubits is a promising system for building novel detectors due to its combination of sensitivity and controllability. CMOS-based electron spin qubits, which have demonstrated the operational requirements for fault-tolerant quantum computing [1], offer a particular opportunity due to their compatibility with classical electronics, which allows the leveraging of decades of development of low-noise cryogenic detectors for physics. In this work, we combine a SiMOS double-quantum dot device architecture with a state-of-the-art cryoelectronic readout circuit [2-3] aimed to demonstrate improved charge readout using a single-electron transistor (SET). We identify the design characteristics for an SET that facilitate the use of on-chip classical electronics as a low-power, high-bandwidth first amplification stage and explore opportunities for sensor-readout co-design to minimize noise. This is the first of a series of steps to demonstrate high-fidelity readout of a large array of spin qubit with enough sensitivity to probe processes of interest for the investigation of beyond-standard-model physics.

Quinn, Adam [Fermilab]↗

Demonstration of Cross-Resonance Gates with Resonator-Assisted ZZ Cancellation

We present the characterization of a CNOT gate realized by combining cross-resonance interaction with resonator-assisted ZZ cancellation in fixed-frequency transmons on a Rigetti–SQMS co-developed quantum processor. Extending earlier work on dynamical ZZ cancellation via off-resonant resonator drives [1], we demonstrate a direct CNOT gate implementation achieved through two microwave drives on the transmons that generate a CX rotation in the |10⟩−|11⟩ subspace while selectively darkening the |00⟩−|01⟩ transition. This tunable-coupler-free approach enables high-fidelity gates and enhances the scalability of superconducting quantum architectures. [1] Z. Huang et al., Phys. Rev. Applied 22, 034007 (2024)

Heidler, Paul [Fermilab]↗

Wildfire Segmentation From Remotely Sensed Data Using Quantum-Compatible Conditional Vector Quantized-Variational Autoencoders

Wildfires represent a critical environmental hazard with multifaceted implications for ecosystems, communities, and public health [1]. The escalating frequency and intensity of wildfires globally have intensified the urgency for robust segmentation methodologies to facilitate effective mitigation, response, and recovery strategies [2]. Accurate wildfire segmentation is pivotal for delineating fire boundaries, assessing progression patterns, and prioritizing resource allocation during emergency scenarios. Furthermore, precise segmentation enables stakeholders, including policymakers, environmental scientists, and emergency responders, to formulate evidence-based strategies, thereby minimizing socio-economic disruptions and ecological degradation. Consequently, advancing wildfire segmentation techniques through innovative technological interventions remains a paramount research imperative. Although foundational in wildfire segmentation, traditional deterministic models exhibit inherent limitations that compromise their efficacy in dynamic and uncertain environments. These models often operate on rigid algorithms prioritizing deterministic classifications, thereby overlooking the inherent complexities and uncertainties associated with wildfire behavior and satellite data variability. Such deterministic frameworks tend to produce oversimplified representations that fail to capture the intricate nuances of evolving fire dynamics, spatial heterogeneity, and environmental interactions [1]. Consequently, the deterministic approach’s propensity for uncertainty collapsing [1, 3] hampers the accuracy, reliability, and applicability of segmentation outcomes in real-world scenarios. Contrastingly, stochastic models offer a more nuanced and adaptable framework for wildfire segmentation. By integrating probabilistic elements into the modeling paradigm, stochastic approaches, particularly probabilistic approaches such as variational auto encoders (VAEs) [4], facilitate comprehensive uncertainty assessment, enabling researchers to quantify and incorporate uncertainties into segmentation outcomes effectively. This probabilistic nature empowers stochastic models to encapsulate variability, account for data inconsistencies, and adapt to evolving environmental conditions, enhancing segmentation accuracy, reliability, and robustness. Embracing stochastic methodologies thus catalyzes advancements in wildfire science by fostering a more holistic, adaptive, and resilient segmentation framework. Despite VAEs demonstrating significant promise in various applications, they come with inherent limitations that have garnered attention within the machine learning community. One of the primary drawbacks lies in their reliance on static priors, which essentially assume a fixed distribution for latent variables, thereby limiting the model’s flexibility to capture complex data structures effectively [5]. This static nature leads to suboptimal representations, especially when dealing with complex and high-dimensional data. Additionally, VAEs often struggle with generating sharp and realistic samples, a phenomenon commonly referred to as mode collapse [5, 7, 6]. Furthermore, the optimization process in VAEs, which involves balancing the reconstruction loss and the regularization term, can sometimes be challenging to fine-tune [7]. In recent efforts to address these shortcomings, alternative approaches like Vector Quantized Variational Auto encoders(VQ-VAEs) [7], address the challenges by incorporating discrete latent variables and leveraging techniques that enhance the quality and diversity of generated samples while maintaining efficient training dynamics. VQ-VAEs propose a dynamic prior distribution generation mechanism that diverges from the static priors commonly associated with traditional VAEs. This dynamic approach allows for more adaptive and context-aware latent variable representations, thereby potentially capturing complex data structures more effectively. Unlike autoregressive prior models such as PixelCNN, which, despite their ability to model dependencies across data dimensions, suffer from significant computational inefficiencies and lack flexibility in handling diverse datasets. In our work, we propose to use a generative quantum-compatible approach to help alleviate the shortcomings of autoregressive prior model in VQ-VAEs. Restricted Boltzmann Machines (RBMs) are a viable alternative prior model that can learn prior distributions in a faster and more flexible manner. In this research endeavor, we meticulously curate a state-of-the-art dataset leveraging satellite MODIS data in conjunction with VIIRS fire masks, derived from Fire Radiative Power (FRP), thereby encapsulating diverse wildfire scenarios and environmental contexts. We developed a conditional VQ-VAE architecture with the RBM prior model that is trained in a supervised manner for segmenting wildfire masks. This innovative approach synergistically harnesses deep learning capabilities, enabling the generation of segmentation maps characterized by heightened precision, granularity, and contextual relevance. Furthermore, replacing the autoregressive prior learning method proposed by the original VQ-VAE with a prior density approximation via quantum-compatible RBM facilitates expedited inference processes, augments flexibility in prior sampling, optimizes computational efficiency and establishes a groundbreaking benchmark in wildfire segmentation methodologies.

quantum machine learning↗

Performance evaluations of signed and unsigned noisy approximate quantum Fourier arithmetic

The Quantum Fourier Transform (QFT) grants competitive advantages, especially in resource usage and circuit approximation, for performing arithmetic operations on quantum computers, and offers a potential route toward a numerical quantum-computational paradigm. In this paper, we utilize efficient techniques to implement QFT-based integer addition and multiplications. These operations are fundamental to various quantum applications including Shor’s algorithm, weighted-sum optimization problems in data processing and machine learning, and quantum algorithms requiring inner products. We carry out performance evaluations of these implementations based on IBM’s superconducting-qubit architecture using different compatible noise models. We isolate the sensitivity of the component quantum circuits on both one-/two-qubit gate error rates, and the number of the arithmetic operands’ superposed integer states. We analyze performance and identify the most effective approximation depths for unsigned quantum addition and quantum multiplication within the given context. We then perform a similar analysis of signed addition and compare to the unsigned results. We observe significant dependency of the optimal approximation depth on the degree of machine noise and the number of superposed states in certain performance regimes. Finally, we elaborate on the algorithmic challenges—relevant to signed, unsigned, modular and non-modular versions—that could also be applied to current implementations of QFT-based subtraction, division, exponentiation, and their potential tensor extensions. Here, we analyze the performance trends in our results and speculate on possible future developments within this computational paradigm.

Computational models↗

Injection locking and coupling dynamics in superconducting nanowire-based cryogenic oscillators

Oscillators designed to function at cryogenic temperatures play a critical role in superconducting electronics and quantum computing by providing stable, low-noise signals with minimal energy loss. Here, in this work, we present a comprehensive numerical study of injection locking and mutual coupling dynamics in superconducting nanowire (ScNW)-based cryogenic oscillators. Using the design space of a standalone ScNW-based oscillator, we investigate two critical mechanisms that govern frequency synchronization and signal coordination in cryogenic computing architectures: (1) injection locking induced by an external AC signal with a frequency near the oscillator's natural frequency, and (2) the mutual coupling dynamics between two ScNW oscillators under varying coupling strengths. We identify key design parameters—such as shunt resistance, nanowire inductance, and coupling strength—that govern the locking range. Additionally, we examine how the amplitude of the injected signal affects the amplitude of the locked oscillation, offering valuable insights for power-aware oscillator synchronization. Furthermore, we analyze mutual synchronization between coupled ScNW oscillators using capacitive and resistive coupling elements. Our results reveal that the phase difference between oscillators can be controlled by tuning the coupling strength, enabling programmable phase-encoded information processing. These findings could enable building ScNW-based oscillatory neural networks, synchronized cryogenic logic blocks, and on-chip cryogenic resonator arrays.

Artificial neural networks↗

qSIEVE: Efficient qLDPC Memory via Systolic Movement in Atom Arrays

As quantum machines have scaled up in their number of qubits, significant research has turned towards increasing their fidelity with quantum error correction codes. Although promising results have been shown with the surface code, which only requires near-neighbor connections between qubits, the high qubit overhead of such local codes promises to be problematic. Consequently, recent work has explored non-local quantum LDPC (qLDPC) codes, which have good asymptotic encoding rates. Despite theoretical progress, hardware implementations of these codes have been a longstanding challenge. At the experimental level, demonstrations of movement based communication on atom arrays suggest this is a powerful new primitive to achieve non-local connectivity. Leveraging this, we present a protocol for implementing non-local qLDPC codes in hardware. Our protocol, qSIEVE, is a co-design of such codes with movement in atom arrays. qSIEVE defines a restricted family of qLDPC codes that can be implemented efficiently with systolic movement. We then quantify the utility of qSIEVE in the context of a complete fault tolerant architecture. We compare the cost of implementing benchmark programs in a standard, surface code only architecture and a mixed architecture where data is stored in qLDPC memory with qSIEVE and loaded to surface codes for computation.

Quantum error correction↗

Foundation models for atomistic simulation of chemistry and materials

Conventional computational methods for modeling chemical and materials systems are limited by system size and timescale, forcing a trade-off between quantum-mechanical accuracy and the sampling needed for realistic observables. Large language and vision foundation models — pre-trained on massive datasets using transformer architectures — have revolutionized many fields. It is thus interesting to ask whether a foundation model — subject to suitable data, parameter scaling and training — could enable learned simulations of chemistry and materials. Here, in this study, we review the field of machine-learned interatomic potentials (MLIPs) and posit that scaling up large and diverse chemical and materials datasets and highly expressive architectures using advanced training strategies should result in models that are: more efficient, transferable, robust to out-of-distribution scenarios, and easier to fine-tune to a variety of downstream physical observables than models trained from scratch on small datasets corresponding to specific, targeted atomistic simulation tasks. We provide specific criteria for creating such large-scale MLIP foundation models, coordinated strategies for their development, evaluation and deployment, and highlight potential emergent capabilities that could transform predictive simulations in chemistry and materials science and accelerate discovery across multiple technological domains.

Yuan, Eric C.-Y. [University of California, Berkel↗

Quantum/AI Topology-Aware Latency-Adaptive HPC Workflow Scheduling Optimization

The growing demand for more powerful high-performance computing (HPC) systems has led to a steady rise in energy consumption by supercomputing worldwide. This study is focused on comparing our Application-Topology Mapper (ATMapper) to the popular Simple Linux Utility for Resource Management (SLURM) for the purpose of exploring methods that can further optimize job-scheduling within HPC systems. ATMapper is an Artificial-Intelligence based approach to job-scheduling that is currently being enhanced with quantum annealing (QA) to generate optimal schedules faster. We are applying QA to speedup our ATMapper process to achieve higher computing efficiency, thereby reducing HPC energy consumption. Here, we examine how four job-scheduling approaches perform in processor node assignment when using an example network architecture of 4 interconnected nodes. Using a specialized script, we are assessing the schedule of a computation flow with 11 interdependent tasks. The data movements among nodes were tracked to count for the number of interactions (network hops) between nodes needed to complete the tasks. The total number of hops and the job completion time were then used to quantify the efficiency of the different mapping approaches. In addition to SLURM, we also compare our ATMapper to the QA-enabled LBNL TIGER and the D-Wave Distributed Computing processor assignment approaches. The preliminary results showed that our topology-aware, latency-adaptive ATMapper is significantly more efficient when compared to the other scheduling approaches due to its load-imbalance network allocation. The scheduler displayed a computing efficiency of 53% by performing significantly fewer network hops than its alternatives. By reducing the number of hops, ATMapper was able to perform all 11 tasks by using only 3 nodes out of given 4. This research indicates the potential to use QA/AI for HPC job-scheduling. Later, we will test a SLURM simulator program to draw further comparisons on the effectiveness of ATMapper's scheduling approach. The results of this comparison will serve as a baseline for later improving SLURM's performance using a QA-enhanced ATMapper approach.

Caraveo, Braulio [University of Huston - Clear Lak↗

Probing the Kitaev honeycomb model on a neutral-atom quantum computer

Quantum simulations of many-body systems are among the most promising applications of quantum computers. In particular, models based on strongly correlated fermions are central to our understanding of quantum chemistry and materials problems, and can lead to exotic, topological phases of matter. However, owing to the non-local nature of fermions, such models are challenging to simulate with qubit devices. Here we realize a digital quantum simulation architecture for two-dimensional fermionic systems based on reconfigurable atom arrays. We utilize a fermion-to-qubit mapping based on Kitaev’s model on a honeycomb lattice, in which fermionic statistics are encoded using long-range entangled states. We prepare these states efficiently using measurement and feedforward, realize subsequent fermionic evolution through Floquet engineering with tunable entangling gates interspersed with atom rearrangement, and improve results with built-in error detection. Leveraging this fermion description of the Kitaev spin model, we efficiently prepare topological states across its complex phase diagram and verify the non-Abelian spin-liquid phase by evaluating an odd Chern number. We further explore this two-dimensional fermion system by realizing tunable dynamics and directly probing fermion exchange statistics. Finally, we simulate strong interactions and study the dynamics of the Fermi–Hubbard model on a square lattice. These results pave the way for digital quantum simulations of complex fermionic systems for materials science, chemistry and high-energy physics.

atomic and molecular physics↗

Applications of flow models to the generation of correlated lattice QCD ensembles

Machine-learned normalizing flows can be used in the context of lattice quantum field theory to generate statistically correlated ensembles of lattice gauge fields at different action parameters. This work demonstrates how these correlations can be exploited for variance reduction in the computation of observables. Three different proof-of-concept applications are demonstrated using a novel residual flow architecture: continuum limits of gauge theories, the mass dependence of QCD observables, and hadronic matrix elements based on the Feynman–Hellmann approach. In all three cases, it is shown that statistical uncertainties are significantly reduced when machine-learned flows are incorporated as compared with the same calculations performed with uncorrelated ensembles or direct reweighting. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Coherence-mediated quantum thermometry in a hybrid circuit quantum electrodynamics architecture

Quantum thermometry plays a critical role in the development of low-temperature sensors and quantum information platforms. Here, in this work, we propose and analyze a hybrid circuit quantum electrodynamics architecture in which a superconducting qubit is dispersively coupled to two distinct bosonic modes: one initialized in a weak coherent state as a phase reference and information buffer and the other coupled to a thermal environment. We show that the qubit serves as a sensitive readout of the probe mode, mapping the interplay between thermal and coherent photon-number fluctuations onto measurable dephasing. This coherence-mediated mechanism enables improved sensitivity to thermal energy fluctuations in the sub-millikelvin regime through Ramsey interferometry. We derive analytic expressions for the probe coherence envelope, compute the quantum Fisher information for temperature estimation, and demonstrate numerically that the presence of a coherent reference enhances the qubit's sensitivity to small changes in thermal photon occupancy. Our results establish a coherence-enabled approach to thermometry and provide a scalable platform for future calorimetric sensing in high-energy physics and quantum metrology.

Zhu, Shaojiang [Fermi National Accelerator Laborat↗

Conditioned quantum-assisted deep generative surrogate for particle-calorimeter interactions

Particle collisions at accelerators like the Large Hadron Collider (LHC), recorded by experiments such as ATLAS and CMS, enable precise standard model measurements and searches for new phenomena. Simulating these collisions significantly influences experiment design and analysis but incurs immense computational costs, projected at millions of CPU-years annually during the high luminosity LHC (HL-LHC) phase. Currently, simulating a single event with Geant4 consumes around 1000 CPU seconds, with calorimeter simulations especially demanding. To address this, we propose a conditioned quantum-assisted generative model, integrating a conditioned variational autoencoder (VAE) and a conditioned restricted Boltzmann machine (RBM). Our RBM architecture is tailored for D-Wave’s Pegasus-structured advantage quantum annealer for sampling, leveraging the flux bias for conditioning. This approach combines classical RBMs as universal approximators for discrete distributions with quantum annealing’s speed and scalability. We also introduce an adaptive method for efficiently estimating effective inverse temperature, and validate our framework on Dataset 2 of CaloChallenge.

97 MATHEMATICS AND COMPUTING↗

Nanoelectronics: Opportunities for future space applications

Further improvements in the performance of integrated electronics will eventually halt due to practical fundamental limits on our ability to downsize transistors and interconnect wiring. Avoiding these limits requires a revolutionary approach to switching device technology and computing architecture. Nanoelectronics, the technology of exploiting physics on the nanometer scale for computation and communication, attempts to avoid conventional limits by developing new approaches to switching, circuitry, and system integration. This presentation overviews the basic principles that operate on the nanometer scale that can be assembled into practical devices and circuits. Quantum resonant tunneling (RT) is used as the center-piece of the overview since RT devices already operate at high temperature (120 degrees C) and can be scaled, in principle, to a few nanometers in semiconductors. Near- and long-term applications of GaAs and silicon quantum devices are suggested for signal and information processing, memory, optoelectronics, and radio frequency (RF) communication.

Frazier, Gary↗

Optimizing qubit control pulses for state preparation

In the burgeoning field of quantum computing, the precise design and optimization of quantum pulses are essential for enhancing qubit operation fidelity. This study focuses on refining the pulse engineering techniques for superconducting qubits, employing a detailed analysis of square and Gaussian pulse envelopes under various approximation schemes. We evaluated the effects of coherent errors induced by naive pulse designs. Furthermore, we identified the sources of these errors in the Hamiltonian model’s approximation level. We mitigated these errors through adjustments to the external driving frequency and pulse durations, thus implementing a pulse scheme with stroboscopic error reduction. Our results demonstrate that these refined pulse strategies improve performance and reduce coherent errors. Moreover, the techniques developed herein are applicable across different quantum architectures, such as ion-trap, atomic, and photonic systems.

Chirp modulation↗

Building Qudit-Based Quantum Computing Processors using Superconducting RF Cavities

Superconducting radio frequency (SRF) cavities provide an excellent platform for storing quantum information as quantum d-level systems (qudits) due to their exceptionally long lifetimes and large accessible Hilbert spaces. A common strategy to manipulate the states is to use a nonlinear element like a transmon. There are, however, several challenges to building a 3D SRF architecture while maintaining a long cavity lifetime. We demonstrate our successful integration of transmons with single-cell Nb SRF cavities and the ability to prepare several non-classical states. Finally, we discuss our strategies to improve the coherence times, gate schemes, and extend the system for building a multi-qudit quantum processor.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Machine Learning on Heterogeneous, Edge, and Quantum Hardware for Particle Physics (ML-HEQUPP)

The next generation of particle physics experiments will face a new era of challenges in data acquisition, due to unprecedented data rates and volumes along with extreme environments and operational constraints. Harnessing this data for scientific discovery demands real-time inference and decision-making, intelligent data reduction, and efficient processing architectures beyond current capabilities. Crucial to the success of this experimental paradigm are several emerging technologies, such as artificial intelligence and machine learning (AI/ML) and silicon microelectronics, and the advent of quantum algorithms and processing. Their intersection includes areas of research such as low-power and low-latency devices for edge computing, heterogeneous accelerator systems, reconfigurable hardware, novel codesign and synthesis strategies, readout for cryogenic or high-radiation environments, and analog computing. This white paper presents a community-driven vision to identify and prioritize research and development opportunities in hardware-based ML systems and corresponding physics applications, contributing towards a successful transition to the new data frontier of fundamental science.

Gonski, Julia [SLAC]↗

Computational Nanotechnology of Materials, Electronics and Machines: Carbon Nanotubes

This report presents the goals and research of the Integrated Product Team (IPT) on Devices and Nanotechnology. NASA's needs for this technology are discussed and then related to the research focus of the team. The two areas of focus for technique development are: 1) large scale classical molecular dynamics on a shared memory architecture machine; and 2) quantum molecular dynamics methodology. The areas of focus for research are: 1) nanomechanics/materials; 2) carbon based electronics; 3) BxCyNz composite nanotubes and junctions; 4) nano mechano-electronics; and 5) nano mechano-chemistry.

Srivastava, Deepak↗