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At least 181 records · Page 10

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↗

Distributed-Memory Sparse Deep Neural Network Inference Using Global Arrays

Partitioned Global Address Space (PGAS) models exhibit tremendous promise in developing efficient and productive distributed-memory parallel applications. They have been used extensively in scientific computations due to conveniently offering a ``shared-memory''-like model and convenient interfaces that separate communication with synchronization. Traditionally, PGAS communication models have been applied to dense/contiguously distributed data, but most modern applications depict varied levels of sparsity. Existing PGAS models require certain adaptations to support distributed sparse computations, since associated computations often require matrix arithmetic, in addition to data movement. The Global Arrays toolkit from Pacific Northwest National Laboratory (PNNL) is one of the earliest PGAS models to combine one-sided data communication and distributed matrix operations and is still used in the popular NWChem quantum chemistry suite. Recently, we have expanded the Global Arrays toolkit to support common sparse operations, like sparse matrix-dense matrix multiplies (SpMM), sparse matrix-sparse matrix multiplication (SpGEMM) and Sampled Dense-Dense Matrix Multiplication (SDDMM). As it turns out, these operations are the bedrock of sparse Deep Learning (DL); sparse deep neural networks and Graph Neural Networks (GNNs) have gained increasing attention recently in achieving speedups on training and inference with reduced memory footprints. Unlike scientific applications in High Performance Computing (HPC), modern (distributed-memory capable) DL toolkits often rely on non-standardized and closed-source vendor software optimizations, creating challenges in software-hardware co-design at scale. Our goal is to support a variety of distributed-memory sparse matrix operations and helper functions in the newly created Sparse Global Arrays (SGA), such that it is possible to build portable and productive Machine Learning scenarios for algorithm/software and hardware codesign purposes. Contemporary data-parallel schemes for training/inference are undergoing a major overhaul since model replication limits scalability and causes resource inefficiencies. As such, we have adopted tensor parallelism in decomposing the model and inputs, to mitigate memory issues. Current implementation is built on top of MPI and uses CPUs to maximize the portability across the platforms.

Distributed computing, machine learning↗

Unsupervised quantum circuit learning in high energy physics

Unsupervised training of generative models is a machine learning task that has many applications in scientific computing. Here, in this work, we evaluate the efficacy of using quantum circuit-based generative models to generate synthetic data of high energy physics processes. We use nonadversarial, gradient-based training of quantum circuit Born machines to generate joint distributions over two and three variables.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Dissociative Recombination of Cold HeH + Ions

The HeH + cation is the simplest molecular prototype of the indirect dissociative recombination (DR) process that proceeds through electron capture into Rydberg states of the corresponding neutral molecule. This Letter develops the first application of our recently developed energy-dependent frame transformation theory to the indirect DR processes. The theoretical model is based on the multichannel quantum-defect theory with the vibrational basis states computed using exterior complex scaling of the nuclear Hamiltonian. The ab initio electronic R-matrix theory is adopted to compute quantum defects as functions of the collision energy and of the internuclear distance. The resulting DR rates are convolved over the beam energy distributions relevant to a recent experiment at the Cryogenic Storage Ring, giving good agreement between the experiment and the theory.

74 ATOMIC AND MOLECULAR PHYSICS↗

Quantum for Energy Systems and Technologies

Quantum information science (QIS) is creating a transformative opportunity to improve processes for energy production, distribution, and consumption. In this presentation, we will show the works that are currently pursued into two major directions, (i) quantum sensing and (ii) quantum computing is undergoing in order to find applications in the areas of carbon captures, critical minerals and gas sensing applications.

Paudel, Hari P.↗

Quantum Communication Networks for Energy Applications: Review and Perspective

Abstract The energy sector is expected to undergo significant changes in the coming decades with the advent of new technologies, including smart grid development, microgrid expansion, increasing electric vehicle and renewable energy usage, and enhanced measures to minimize greenhouse gas emission, among others. In tandem, these changes are expected to create new opportunities for the deployment of quantum technologies within the energy sector. Building on the authors' previous reviews on the current state of and future opportunities for quantum sensing, quantum computing and quantum simulations for energy sector applications, this work provides an overview of recent progress in quantum networking and communications for the energy industry, with a focus on platforms, devices, and protocols, including quantum teleportation and quantum key distribution. Specific areas of relevance to the energy sector are then analyzed, including the role of quantum networks for greenhouse gas monitoring, secure data collection and transmission in smart grids, nuclear power plants’ safety, facilitating oil and gas exploration, and other energy‐relevant applications. This review concludes with a brief overview of areas for future innovation, including the need for platforms for simulating quantum networks, quantum material and platform design, and computational approaches to accelerate quantum protocol discovery and development.

Paudel, Hari P.↗

Static and dynamic properties of atomic nuclei with high-resolution potentials

Here, we compute ground-state and dynamical properties of 4 He and 16 O nuclei using as input high-resolution, phenomenological nucleon-nucleon and three-nucleon forces that are local in coordinate space. The nuclear Schrodinger equation for both nuclei is accurately solved employing the auxiliary-field diffusion Monte Carlo approach. For the 4 He nucleus, detailed benchmarks are carried out with the hyperspherical harmonics method. In addition to presenting results for the binding energies and radii, we also analyze the momentum distributions of these nuclei and their Euclidean response function corresponding to the isoscalar density transition. The latter quantity is particularly relevant for lepton-nucleus scattering experiments, as it paves the way to quantum Monte Carlo calculations of electroweak response functions of 16 O.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

HEPCloud Operations at Fermilab—The First Five Years

The HEPCloud Facility at Fermilab has now been in production operation for five years. This facility is a unified provisioning gateway to US high performance computing centers, including NERSC, OLCF, and ALCF, other large supercomputers run by the NSF, and commercial clouds. HEPCloud delivers hundreds of millions of core-hours yearly for CMS. HEPCloud also serves other Fermilab experiments including DUNE, Mu2e, Muon g-2, and NOvA. In this paper we present the practical considerations of operating a distributed facility such as HEPCloud. We also mention some of the interesting research and development that HEPCloud has been used for including GPU-based machine learning inference servers, and tests of Quantum Computing.

Timm, Steven [Fermilab]↗

Scalable quantum computational science: A perspective from block-encodings and polynomial transformations

Significant developments made in quantum hardware and error correction recently have been driving quantum computing toward practical utility. However, gaps remain between abstract quantum algorithmic development and practical applications in computational sciences. In this perspective article, we propose several properties that scalable quantum computational science methods should possess. We further discuss how block-encodings and polynomial transformations can potentially serve as a unified framework with the desired properties. Recent advancements on these topics are presented, including the construction and assembly of block-encodings, and various generalizations of quantum signal processing (QSP) algorithms to perform polynomial transformations. The scalability of QSP methods on parallel and distributed quantum architectures is also highlighted. Promising applications in simulation and observable estimation in chemistry, physics, and optimization problems are presented. We hope this perspective serves as a gentle introduction to state-of-the-art quantum algorithms for the computational science community and inspires future development of scalable quantum computational science methodologies that bridge theory and practice.

Bayesian inference↗

Quantum optical memory for entanglement distribution

Optical photons are powerful carriers of quantum information, which can be delivered in free space by satellites or in fibers on the ground over long distances. Entanglement of quantum states over long distances can empower quantum computing, quantum communications, and quantum sensing. Quantum optical memories are devices designed to store quantum information in the form of stationary excitations, such as atomic coherence, and are capable of coherently mapping these excitations to flying qubits. Quantum memories can effectively store and manipulate quantum states, making them indispensable elements in future long-distance quantum networks. Over the past two decades, quantum optical memories with high fidelities, high efficiencies, long storage times, and promising multiplexing capabilities have been developed, especially at the single-photon level. In this review, we introduce the working principles of commonly used quantum memory protocols and summarize the recent advances in quantum memory demonstrations. We also offer a vision for future quantum optical memory devices that may enable entanglement distribution over long distances.

Lei, Yisheng↗

Toward the first gluon parton distribution from the LaMET

Abstract We present progress towards the first unpolarized gluon quasi-parton distribution function (PDF) from lattice quantum chromodynamics using high-statistics measurements for hadrons at two valence pion masses M π ≈ 310 and 690 MeV computed on an a ≈ 0.12 fm ensemble with 2 + 1 + 1-flavors of highly improved staggered quark generated by the MILC collaboration. In this study, we consider two gluon operators for which the hybrid-ratio renormalization matching kernels have been recently derived and a third operator that has been used in prior pseudo-PDF studies of the gluon PDFs. We compare the matrix elements for each operator for both the nucleon and pion, at both pion masses, and using two gauge-smearing techniques. Focusing on the more phenomenologically studied nucleon gluon PDF, we compare the ratio and hybrid-ratio renormalized matrix elements at both pion masses and both smearings to those reconstructed from the nucleon gluon PDF from the CT18 global analysis. We identify the best choice of operator to study the gluon PDF and present the first gluon quasi-PDF under some caveats. Additionally, we explore the recent idea of Coulomb gauge fixing to improve signal at large Wilson-line displacement and find it could be a major help in improving the signal in the gluon matrix elements. This work helps identify the best operator for studying the gluon quasi-PDF, shows higher hadron boost momentum is needed to implement hybrid-ratio renormalization reliably, and suggests the need to study more diverse set of operators with their corresponding perturbative calculations for hybrid-ratio renormalization to further gluon quasi-PDF study.

Good, William (ORCID:0000000184281003)↗

BCS-BEC crossover of the strongly interacting 6 Li − 40 K mixture

Here, we present quantum Monte Carlo calculations of the properties of a two-component mass-imbalanced Fermi gas, corresponding to the 6 Li − 40 K mixture. We compute the equation of state of the unpolarized system as a function of the scattering length with particular attention paid to the unitary limit, where the effect of the effective range of the interaction is explored. In order to investigate differences from the equal-mass case we also compute the pair-distribution function and the momentum distribution over a range of interaction strengths, which can provide information about the structure of the system. Finally, we compute the heavy-light quasiparticle spectrum for the full crossover regime. Our theoretical predictions, based on quantum Monte Carlo calculations, should inform future theoretical studies and can be tested by experiments with ultracold fermionic gases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Collaborative Simulation Grid: Multiscale Quantum-Mechanical/Classical Atomistic Simulations on Distributed PC Clusters in the US and Japan

A multidisciplinary, collaborative simulation has been performed on a Grid of geographically distributed PC clusters. The multiscale simulation approach seamlessly combines i) atomistic simulation backed on the molecular dynamics (MD) method and ii) quantum mechanical (QM) calculation based on the density functional theory (DFT), so that accurate but less scalable computations are performed only where they are needed. The multiscale MD/QM simulation code has been Grid-enabled using i) a modular, additive hybridization scheme, ii) multiple QM clustering, and iii) computation/communication overlapping. The Gridified MD/QM simulation code has been used to study environmental effects of water molecules on fracture in silicon. A preliminary run of the code has achieved a parallel efficiency of 94% on 25 PCs distributed over 3 PC clusters in the US and Japan, and a larger test involving 154 processors on 5 distributed PC clusters is in progress.

Kikuchi, Hideaki↗

Photoelectron spectroscopy and theoretical studies of PCSe-, AsCS-, AsCSe-, and NCSe-: Insights into the electronic structures of the whole family of ECX- anions (E = N, P, and As; X = O, S, and Se)

The newly synthesized, phosphorus- and arsenic-containing analogues of the thio- and seleno-cyanate anions, PCSe-, AsCS-, and AsCSe-, as well as the known ion NCSe-, were investigated in the gas phase by negative ion photoelectron spectroscopy (NIPES), velocity-map imaging (VMI) spectroscopy, and quantum chemical computations. The electron affinities (EA), spin-orbit (SO) splittings, and “symmetric” / “antisymmetric” stretching frequencies (?1 and ?2) of the neutral radicals ECX• (E = N, P and As, X = S and Se), generated by electron detachment from the corresponding anions, were obtained from the spectra. The calculated EAs, SO splittings, and vibrational frequencies are in excellent agreement with the measured values. These newly obtained values, when combined with those previously determined for the lighter analogues, show interesting trends on descending the pnictogen and chalcogen series. These trends are rationalized on the basis of electronegativity arguments, the electron distribution in the HOMO, and NBO/NRT analyses.

Yuan, Qinqin↗

Improving the Precision of First-Principles Calculation of Parton Physics from Lattice Quantum Chromodynamics

Large momentum effective theory (LaMET) provides a general framework for computing the multi-dimensional partonic structure of the proton from first principles using lattice quantum chromodynamics (QCD). In this effective field theory approach, LaMET predicts parton distributions through a power expansion and perturbative matching of a class of Euclidean observables—quasi-distributions—evaluated at large proton momenta. Recent advances in lattice renormalization, such as the hybrid scheme with leading renormalon resummation, together with improved matching kernel that incorporates higher-loop corrections and resummations, have enhanced both the perturbative and power accuracy of LaMET, enabling a reliable quantification of theoretical uncertainties. Moreover, the Coulomb-gauge correlator approach further simplifies lattice analyses and improves the precision of transverse-momentum-dependent structures, particularly in the non-perturbative region. State-of-the-art LaMET calculations have already yielded certain parton observables with important phenomenological impact. In addition, the recently proposed kinematically enhanced lattice interpolation operators promise access to unprecedented proton momenta with greatly improved signal-to-noise ratios, which will extend the range of LaMET prediction and further suppress the power corrections. The remaining challenges, such as controlling excited-state contamination in lattice matrix elements and extracting gluonic distributions, are expected to benefit from emerging lattice techniques for ground-state isolation and noise reduction. Thus, lattice QCD studies of parton physics have entered an exciting stage of precision control and systematic improvement, which will have a broader impact for nuclear and particle experiments.

Zhao, Yong [Argonne National Laboratory (ANL), Arg↗

Endo-Fullerene and Doped Diamond Nanocrystallite Based Models of Qubits for Solid-State Quantum Computers

Models of encapsulated 1/2 nuclear spin H-1 and P-31 atoms in fullerene and diamond nanocrystallite, respectively, are proposed and examined with ab-initio local density functional method for possible applications as single quantum bits (qubits) in solid-state quantum computers. A H-1 atom encapsulated in a fully deuterated fullerene, C(sub 20)D(sub 20), forms the first model system and ab-initio calculation shows that H-1 atom is stable in atomic state at the center of the fullerene with a barrier of about 1 eV to escape. A P-31 atom positioned at the center of a diamond nanocrystallite is the second model system, and 3 1P atom is found to be stable at the substitutional site relative to interstitial sites by 15 eV, Vacancy formation energy is 6 eV in diamond so that substitutional P-31 atom will be stable against diffusion during the formation mechanisms within the nanocrystallite. The coupling between the nuclear spin and weakly bound (valance) donor electron coupling in both systems is found to be suitable for single qubit applications, where as the spatial distributions of (valance) donor electron wave functions are found to be preferentially spread along certain lattice directions facilitating two or more qubit applications. The feasibility of the fabrication pathways for both model solid-state qubit systems within practical quantum computers is discussed with in the context of our proposed solid-state qubits.

Park, Seongjun↗

Using Computationally-Determined Properties for Machine Learning Prediction of Self-Diffusion Coefficients in Pure Liquids

The ability to predict transport properties of liquids quickly and accurately will greatly improve our understanding of fluid properties both in bulk and complex mixtures, as well as in confined environments. Such information could then be used in the design of materials and processes for applications ranging from energy production and storage to manufacturing processes. As a first step, we consider the use of machine learning (ML) methods to predict the diffusion properties of pure liquids. Recent results have shown that Artificial Neural Networks (ANNs) can effectively predict the diffusion of pure compounds based on the use of experimental properties as the model inputs. In the current study, a similar ANN approach is applied to modeling diffusion of pure liquids using fluid properties obtained exclusively from molecular simulations. A diverse set of 102 pure liquids is considered, ranging from small polar molecules (e.g., water) to large nonpolar molecules (e.g., octane). Self-diffusion coefficients were obtained from classical molecular dynamics (MD) simulations. Since nearly all the molecules are organic compounds, a general set of force field parameters for organic molecules was used. The MD methods are validated by comparing physical and thermodynamic properties with experiment. Computational input features for the ANN include physical properties obtained from the MD simulations as well as molecular properties from quantum calculations of individual molecules. Furthermore, fluid properties describing the local liquid structure were obtained from center of mass radial distribution functions (COM-RDFs). Feature sensitivity analysis revealed that isothermal compressibility, heat of vaporization, and the thermal expansion coefficient were the most impactful properties used as input for the ANN model to predict the MD simulated self-diffusion coefficients. The MD-based ANN successfully predicts the MD self-diffusion coefficients with only a subset (2 to 3) of the available computationally determined input features required. A separate ANN model was developed using literature experimental self-diffusion coefficients as model targets. Although this second ML model was not as successful due to a limited number of data points, a good correlation is still observed between experimental and ML predicted self-diffusion coefficients.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Attention to quantum complexity

The imminent era of error-corrected quantum computing demands robust methods to characterize quantum state complexity from limited, noisy measurements. We introduce the Quantum Attention Network (QuAN), a classical artificial intelligence (AI) framework leveraging attention mechanisms tailored for learning quantum complexity. Inspired by large language models, QuAN treats measurement snapshots as tokens while respecting permutation invariance. Combined with our parameter-efficient miniset self-attention block, this enables QuAN to access high-order moments of bit-string distributions and preferentially attend to less noisy snapshots. We test QuAN across three quantum simulation settings: driven hard-core Bose-Hubbard model, random quantum circuits, and toric code under coherent and incoherent noise. QuAN directly learns entanglement and state complexity growth from experimental computational basis measurements, including complexity growth in random circuits from noisy data. In regimes inaccessible to existing theory, QuAN unveils the complete phase diagram for noisy toric code data as a function of both noise types, highlighting AI’s transformative potential for assisting quantum hardware.

Kim, Hyejin [Cornell Univ., Ithaca, NY (United Sta↗