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At least 523 records · Page 29

Improved Subseasonal Forecasting of Extreme Polar Vortices Using Machine Learning

Our research was focused on forecasting the position and shape of the winter stratospheric polar vortex at a subseasonal timescale of 15 days in advance. To achieve this, we employed both statistical and neural network machine learning techniques. The analysis was performed on 42 winter seasons of reanalysis data provided by NASA giving us a total of 6,342 days of data. The state of the polar vortex for determined by using geometric moments to calculate the centroid latitude and the aspect ratio of an ellipse fit onto the vortex. Timeseries for thirty additional precursors were calculated to help improve the predictive capabilities of the algorithm. Feature importance of these precursors was performed using random forest to measure the predictive importance and the ideal number of precursors. Then, using the precursors identified as important, various statistical methods were tested for predictive accuracy with random forest and nearest neighbor performing the best. An echo state network, a type of recurrent neural network that features sparsely connected hidden layer and a reduced number of trainable parameters that allows for rapid training and testing, was also implemented for the forecasting problem. Hyperparameter tuning was performed for each methods using a subset of the training data. The algorithms were trained and tuned on the first 41 years of data, then tested for accuracy on the final year. In general, the centroid latitude of the polar vortex proved easier to predict than the aspect ratio across all algorithms. Random forest outperformed other statistical forecasting algorithms overall but struggled to predict extreme values. Forecasting from echo state network suggested a strong predictive capability past 15 days, but further work is required to fully realize the potential of recurrent neural network approaches.

54 ENVIRONMENTAL SCIENCES↗

Understanding Twinning and Deformation in High Entropy Alloys

A combination of high strength and high ductility has been observed in multi-principal element alloys due to twin formation attributed to low stacking fault energy (SFE). In the pursuit of low SFE alloys, a key bottleneck is the lack of understanding of the composition–SFE cor- relations that would guide tailoring SFE via alloy composition. Using density functional theory (DFT), we show that dopant radius, which have been postulated as a key descriptor for SFE in dilute alloys, does not fully explain SFE trends across different host metals. Instead, charge density is a much more central descriptor. It allows us to (1) explain contrasting SFE trends in Ni and Cu host metals due to various dopants in dilute concentrations, (2) explain the large SFE variations observed in the literature even within a given alloy composition due to the nearest neighbor environments in “model” concentrated alloys, and (3) develop a machine learning model that can be used to predict SFEs in multi-elemental alloys. This model opens a possibility to use charge density as a descriptor for predicting SFE in alloys. Furthermore, a descriptor-less machine learning (ML) model based only on charge density images extracted from density functional theory (DFT) is developed to predict stacking fault energies (SFE) in concentrated alloys. The model is based on convolutional neural networks (CNNs) as one of the promising ML techniques for dealing with complex images and data. Identification of correct descriptors is a key bottleneck to develop ML models for predicting materials properties. Often, in most ML models, textbook physical descriptors such as atomic radius, valence charge and electronegativity are used as descriptors which have limitations because these properties change in concentrated alloys when multiple elements are mixed to form a solid solution. We illustrate that, within the scope of DFT, the search for descriptors can be circumvented by electronic charge density, which is the backbone of the Kohn-Sham DFT and describes the system completely. The performance of our model is demonstrated by predicting SFE of concentrated alloys with an RMSE and R2 of 6.18 mJ/m2 and 0.87, respectively, validating the accuracy of the proposed approach.

36 MATERIALS SCIENCE↗

Advancing Multiscale Simulation of Plasma-Surface Interfaces

We report the development of an atomistic-informed, surface-state-dependent predictive model for particle exchange in a carbon-tungsten plasma-surface interface. The predictive model uses machine learning (ML) techniques to learn the energy and angular distributions for particle exchange and rate functions for surface state evolution from molecular dynamics simulations of cumulative bombardment of tungsten by energetic carbon ions. Each predictive component is sensitive to the energy and trajectory of incident plasma species and the surface state. The surface state is represented by a set of surface state descriptors, which were derived from the atomistic surface state for each independent carbon bombardment event. These descriptors are representative of the composition and degree of amorphization of the outermost angstrom of surface material and were chosen to optimize predictive performance for particle exchange at the interface. The distributions for particle exchange (reflection/sputtering) are demonstrated to vary with each surface state descriptor, motivating the development of surface-state-dependent particle exchange models for plasma simulations. The performance of various ML methods was compared, including polynomial quantile regression, artificial neural networks, k-nearest neighbors, and random forest algorithms, with polynomial regression performing the best for interpolation and extrapolation of learned relationships. In addition to the particle exchange model, a neutral network was developed and used to identify data sufficiency throughout surface descriptor space, which will enable real-time feedback during future data production to ensure data is produced where it is most needed, and we provide commentary on improvements to the data production workflow for future endeavors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Diffusion Behavior of Oversized Fission Products in bcc Fe Cladding: A First-Principles Study

Fuel-Cladding Chemical Interaction (FCCI) poses significant challenges in nuclear reactors, where fission products from nuclear fuel interact with Fe-based cladding materials, potentially compromising their structural integrity. This study investigates the diffusion behavior of oversized fission products, Pr, Nd, Ce, and La, within bcc Fe cladding using density functional theory (DFT), nudged elastic band (NEB) method, and self-consistent mean field (SCMF) theory. Our results reveal significant long-range vacancy binding energies, particularly up to the 6th nearest neighbor, with La exhibiting the strongest binding affinity, followed by Nd, Ce, and Pr. The NEB calculations indicate significant high barriers for the dissociation of 1nn vacancy-solute pairs for all fission products. The tracer diffusion coefficients of these fission products was derived in Arrhenius form. The significant trapping effect of vacancies by a very dilute amount of fission products reduces vacancy mobility, leading to an oversaturation of point defects, void nucleation, and swelling. These are critical issues for irradiated cladding materials. The tracer diffusion coefficients indicate that Nd diffuses the fastest, followed by La, Ce, and Pr. This study provides essential insights for developing advanced cladding materials and design strategies to mitigate FCCI, ultimately enhancing nuclear reactor safety and performance.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Advancing Artificial Intelligence with Liquid Argon Neutrino Experiments (Technical Report)

The grant allowed two main contributions: 1) The development of a first successful demonstration of the employment of Optimal Transport in liquid argon time projection chamber neutrino detectors. Optimal Transport, used in other contexts and specifically with LHC calorimetric data, was adapted to address a key particle identification challenge in LArTPCs: the separation of pi0 backgrounds from single-electrons produced in charged-current electron neutrino interactions. The work, leveraging ML methods such as k-nearest-neighbor (kNN) and support-vector-machine (SVM), showed an increase in background rejection of a factor of two or more. Work is now ongoing to incorporate this development in physics analyses for LArTPC experiments and more broadly expand the use of OT in LArTPC detectors including DUNE. This work was done in collaboration with the phenomenology group led by Nathaniel Craig at UCSB. 2) The deployment of NuGraph2, a graph neural network developed for LArTPC reconstruction, in the MicroBooNE experiment. NuGraph2 uses novel graph-neural-network methods on the rather simple LArTPC inputs of reconstructed hits, greatly simplifying the workflow compared to the use of waveform or signal-deconvolved wire ROIs. The network performed particle classification and was shown to address many challenging problems in LArTPC imaging including track-shower separation and the identification of protons and charged pions from primary muons. Our group collaborated with Giuseppe Cerati (FNAL scientist) who is one of the core developers of NuGraph2 to integrate this tool in MicroBooNE’s analysis framework. This consisted in tow key contributions: a) Studying performance on real data, which came with several months of iterations because the MC-trained version of the network was found to show significant bias that our group investigated and addressed. b) Integrating the output hit labeling of NuGraph2 into the existing particle tracking and shower reconstruction code. As a result of this work led by our team NuGraph2 is now enabling a suite of new analyses which benefit from enhanced capabilities and thus broader physics reach. The grant supported primarily the salary of UCSB graduate student Chuyue “Michaelia” Fang as well as partial summer salary support for PI Caratelli. Some funds were used for travel by Michaelia to ML related schools and conferences.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Strategic Petroleum Reserve Cavern Leaching Monitoring CY25

This report provides an analysis of the effects of raw water leaching at the U.S. SPR during calendar year 2025 using the Sandia Solution Mining Code (SANSMIC). The setup, running, and post-processing of leaching modeling has now been streamlined into a single Python notebook environment for each cavern run. A comprehensive investigation of nearest neighbor cavern distances is included.

Maurer, Hannah Grace [Sandia National Laboratories↗

Eigenstate entanglement scaling for critical interacting spin chains

With increasing subsystem size and energy, bipartite entanglement entropies of energy eigenstates cross over from the groundstate scaling to a volume law. In previous work, we pointed out that, when strong or weak eigenstate thermalization (ETH) applies, the entanglement entropies of all or, respectively, almost all eigenstates follow a single crossover function. The crossover functions are determined by the subsystem entropy of thermal states and assume universal scaling forms in quantum-critical regimes. This was demonstrated by field-theoretical arguments and the analysis of large systems of non-interacting fermions and bosons. Here, we substantiate such scaling properties for integrable and non-integrable interacting spin-1/2 chains at criticality using exact diagonalization. In particular, we analyze XXZ and transverse-field Ising models with and without next-nearest-neighbor interactions. Indeed, the crossover of thermal subsystem entropies can be described by a universal scaling function following from conformal field theory. Furthermore, we analyze the validity of ETH for entanglement in these models. Even for the relatively small system sizes that can be simulated, the distributions of eigenstate entanglement entropies are sharply peaked around the subsystem entropies of the corresponding thermal ensembles.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

The Gauge Picture of Quantum Dynamics

Although local Hamiltonians exhibit local time dynamics, this locality is not explicit in the Schrödinger picture in the sense that the wavefunction amplitudes do not obey a local equation of motion. We show that geometric locality can be achieved explicitly in the equations of motion by "gauging" the global unitary invariance of quantum mechanics into a local gauge invariance. That is, expectation values $\langle \psi|A|\psi \rangle$ are invariant under a global unitary transformation acting on the wavefunction $|\psi\rangle \to U |\psi\rangle$ and operators $A \to U A U^\dagger$, and we show that it is possible to gauge this global invariance into a local gauge invariance. To do this, we replace the wavefunction with a collection of local wavefunctions $|\psi_J\rangle$, one for each patch of space $J$. The collection of spatial patches is chosen to cover the space; e.g. we could choose the patches to be single qubits or nearest-neighbor sites on a lattice. Local wavefunctions associated with neighboring pairs of spatial patches $I$ and $J$ are related to each other by dynamical unitary transformations $U_{IJ}$. The local wavefunctions are local in the sense that their dynamics are local. That is, the equations of motion for the local wavefunctions $|\psi_J\rangle$ and connections $U_{IJ}$ are explicitly local in space and only depend on nearby Hamiltonian terms. (The local wavefunctions are many-body wavefunctions and have the same Hilbert space dimension as the usual wavefunction.) We call this picture of quantum dynamics the gauge picture since it exhibits a local gauge invariance. The local dynamics of a single spatial patch is related to the interaction picture, where the interaction Hamiltonian consists of only nearby Hamiltonian terms. We can also generalize the explicit locality to include locality in local charge and energy densities.

Physics↗

Hierarchical memories: Simulating quantum LDPC codes with local gates

Constant-rate low-density parity-check (LDPC) codes are promising candidates for constructing efficient fault-tolerant quantum memories. However, if physical gates are subject to geometric-locality constraints, it becomes challenging to realize these codes. In this paper, we construct a new family of [[N,K,D]] codes, referred to as hierarchical codes, that encode a number of logical qubits K=Ω(N/log(N) 2 ). The N th element of this code family is obtained by concatenating a constant-rate quantum LDPC code with a surface code; nearest-neighbor gates in two dimensions are sufficient to implement the corresponding syndrome-extraction circuit and achieve a threshold. Below threshold the logical failure rate vanishes superpolynomially as a function of the distance D(N). We present a bilayer architecture for implementing the syndrome-extraction circuit, and estimate the logical failure rate for this architecture. Under conservative assumptions, we find that the hierarchical code outperforms the basic encoding where all logical qubits are encoded in the surface code.

Pattison, Christopher A. [California Institute of ↗

Simulating Meson Scattering on Spin Quantum Simulators

Studying high-energy collisions of composite particles, such as hadrons and nuclei, is an outstanding goal for quantum simulators. However, preparation of hadronic wave packets has posed a significant challenge, due to the complexity of hadrons and the precise structure of wave packets. This has limited demonstrations of hadron scattering on quantum simulators to date. Observations of confinement and composite excitations in quantum spin systems have opened up the possibility to explore scattering dynamics in spin models. In this article, we develop two methods to create entangled spin states corresponding to wave packets of composite particles in analog quantum simulators of Ising spin Hamiltonians. One wave-packet preparation method uses the blockade effect enabled by beyond-nearest-neighbor Ising spin interactions. The other method utilizes a quantum-bus-mediated exchange, such as the native spin-phonon coupling in trapped-ion arrays. With a focus on trapped-ion simulators, we numerically benchmark both methods and show that high-fidelity wave packets can be achieved in near-term experiments. We numerically study scattering of wave packets for experimentally realizable parameters in the Ising model and find inelastic-scattering regimes, corresponding to particle production in the scattering event, with prominent and distinct experimental signals. Our proposal, therefore, demonstrates the potential of observing inelastic scattering in near-term quantum simulators.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Predicting Building Envelope Construction from In-Situ Thermal Testing

When embarking on a retrofit of a building envelope, it is critical to understand the composition of its assembly. This practice is currently done by destructive and invasive material testing or demolition, which is sometimes not possible when in historic or protected buildings. To address this problem, in-situ thermal testing can be utilized along with machine learning classification algorithms to infer the composition of an assembly. In this paper, a proof-of-concept K-nearest neighbors classification model is developed to classify assembly composition from effective thermal resistance, effective thermal mass, and assembly cladding. This model was trained and tested utilizing a synthetic dataset producing an F1-score of 94.6%. This model was also validated with experimental data from a 100-year old wall assembly, confirming the model’s real-world validity. The paper presents a framework for inferring as-built envelope assemblies, all without having to damage or disturb the building and its occupants.

Pilet, Tyler J.↗

A Semi-Supervised Learning Method for the Identification of Bad Exposures in Large Imaging Surveys

As the data volume of astronomical imaging surveys rapidly increases, traditional methods for image anomaly detection, such as visual inspection by human experts, are becoming impractical. We introduce a machine-learning-based approach to detect poor-quality exposures in large imaging surveys, with a focus on the DECam Legacy Survey (DECaLS) in regions of low extinction (i.e., E ( B − V ) < 0.04 ). Our semi-supervised pipeline integrates a vision transformer (ViT), trained via self-supervised learning (SSL), with a k-Nearest Neighbor (kNN) classifier. We train and validate our pipeline using a small set of labeled exposures observed by surveys with the Dark Energy Camera (DECam). A clustering-space analysis of where our pipeline places images labeled in good and bad categories suggests that our approach can efficiently and accurately determine the quality of exposures. Applied to new imaging being reduced for DECaLS Data Release 11, our pipeline identifies 780 problematic exposures, which we subsequently verify through visual inspection. Being highly efficient and adaptable, our method offers a scalable solution for quality control in other large imaging surveys.

Luo, Yufeng (ORCID:0000000246230683)↗

Developing predictive models for µ opioid receptor binding using machine learning and deep learning techniques

Opioids exert their analgesic effect by binding to the µ opioid receptor (MOR), which initiates a downstream signaling pathway, eventually inhibiting pain transmission in the spinal cord. However, current opioids are addictive, often leading to overdose contributing to the opioid crisis in the United States. Therefore, understanding the structure-activity relationship between MOR and its ligands is essential for predicting MOR binding of chemicals, which could assist in the development of non-addictive or less-addictive opioid analgesics. This study aimed to develop machine learning and deep learning models for predicting MOR binding activity of chemicals. Chemicals with MOR binding activity data were first curated from public databases and the literature. Molecular descriptors of the curated chemicals were calculated using software Mold2. The chemicals were then split into training and external validation datasets. Random forest, k-nearest neighbors, support vector machine, multi-layer perceptron, and long short-term memory models were developed and evaluated using 5-fold cross-validations and external validations, resulting in Matthews correlation coefficients of 0.528–0.654 and 0.408, respectively. Furthermore, prediction confidence and applicability domain analyses highlighted their importance to the models’ applicability. Our results suggest that the developed models could be useful for identifying MOR binders, potentially aiding in the development of non-addictive or less-addictive drugs targeting MOR.

Research & Experimental Medicine↗

Why Is the Range of Timescale So Wide in Glass-Forming Liquid?

The viscosity and the relaxation time of a glass-forming liquid vary over 15 orders of magnitude before the liquid freezes into a glass. The rate of the change with temperature is characterized by liquid fragility. The mechanism of such a spectacular behavior and the origin of fragility have long been discussed, but it remains unresolved because of the difficulty of carrying out experiments and constructing theories that bridge over a wide timescale from atomic (ps) to bulk (minutes). Through the x-ray diffraction measurement and molecular dynamics simulation for metallic liquids we suggest that large changes in viscosity can be caused by relatively small changes in the structural coherence which characterizes the medium-range order. Here the structural coherence does not imply that of atomic-scale structure, but it relates to the coarse-grained density fluctuations represented by the peaks in the pair-distribution function (PDF) beyond the nearest neighbors. The coherence length is related to fragility and increases with decreasing temperature, and it diverges only at a negative temperature. This analysis is compared with several current theories which predict a phase transition near the glass transition temperature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A galactic approach to neutron scattering science

Neutron scattering science is leading to significant advances in our understanding of materials and will be key to solving many of the challenges that society is facing today. Improvements in scientific instruments are actually making it more difficult to analyze and interpret the results of experiments due to the vast increases in the volume and complexity of data being produced and the associated computational requirements for processing that data. New approaches to enable scientists to leverage computational resources are required, and Oak Ridge National Laboratory (ORNL) has been at the forefront of developing these technologies. We recently completed the design and initial implementation of a neutrons data interpretation platform that allows seamless access to the computational resources provided by ORNL. For the first time, we have demonstrated that this platform can be used for advanced data analysis of correlated quantum materials by utilizing the world's most powerful computer system, Frontier. In particular, we have shown the end-to-end execution of the DCA++ code to determine the dynamic magnetic spin susceptibility χ(q, ω) for a single-band Hubbard model with Coulomb repulsion U/t = 8 in units of the nearest-neighbor hopping amplitude t and an electron density of n = 0.65. The following work describes the architecture, design, and implementation of the platform and how we constructed a correlated quantum materials analysis workflow to demonstrate the viability of this system to produce scientific results.

97 MATHEMATICS AND COMPUTING↗

Assessment of Local Observation of Atomic Ordering in Alloys via the Radial Distribution Function: A Computational and Experimental Approach

As a powerful analytical technique, atom probe tomography (APT) has the capacity to acquire the spatial distribution of millions of atoms from a complex sample. However, extracting information at the Ångstrom-scale on atomic ordering remains a challenge due to the limits of the APT experiment and data analysis algorithms. The development of new computational tools enable visualization of the data and aid understanding of the physical phenomena such as disorder of complex crystalline structures. Here, we report progress towards this goal using two steps. We describe a computational approach to evaluate atomic ordering in the crystal structure by generating radial distribution functions (RDF). Atomic ordering is rendered as the Fractional Cumulative Radial Distribution Function (FCRDF) which allows for greater visibility of local compositions at short range in the structure. Further, we accommodate in the analysis additional parameters such as uncertainty in the atomic coordinates and the atomic abundance to ascertain short-range ordering in APT data sets. We applied the FCRDF analysis to synthetic and experimental APT data sets for Ni 3 Al. The ability to observe a signal of atomic ordering consistent with the known L1 2 crystal structure is heavily dependent on spatial uncertainty, irrespective of abundance. Detection of atomic ordering is subject to an upper limit of spatial uncertainty of atoms described with Gaussian distributions with a standard deviation of 1.3 Å. The FCRDF analysis was also applied to the APT data set for a six-component alloy, Al 1.3 CoCrCuFeNi. In this case, we are currently able to visualize elemental segregation at the nanoscale, though unambiguous identification of atomic ordering at the Ångstrom (nearest-neighbor) scale remains a goal.

36 MATERIALS SCIENCE↗

Machine learning models for rat multigeneration reproductive toxicity prediction

Reproductive toxicity is one of the prominent endpoints in the risk assessment of environmental and industrial chemicals. Due to the complexity of the reproductive system, traditional reproductive toxicity testing in animals, especially guideline multigeneration reproductive toxicity studies, take a long time and are expensive. Therefore, machine learning, as a promising alternative approach, should be considered when evaluating the reproductive toxicity of chemicals. We curated rat multigeneration reproductive toxicity testing data of 275 chemicals from ToxRefDB (Toxicity Reference Database) and developed predictive models using seven machine learning algorithms (decision tree, decision forest, random forest, k-nearest neighbors, support vector machine, linear discriminant analysis, and logistic regression). A consensus model was built based on the seven individual models. An external validation set was curated from the COSMOS database and the literature. The performances of individual and consensus models were evaluated using 500 iterations of 5-fold cross-validations and the external validation data set. The balanced accuracy of the models ranged from 58% to 65% in the 5-fold cross-validations and 45%–61% in the external validations. Prediction confidence analysis was conducted to provide additional information for more appropriate applications of the developed models. The impact of our findings is in increasing confidence in machine learning models. We demonstrate the importance of using consensus models for harnessing the benefits of multiple machine learning models (i.e., using redundant systems to check validity of outcomes). While we continue to build upon the models to better characterize weak toxicants, there is current utility in saving resources by being able to screen out strong reproductive toxicants before investing in vivo testing. The modeling approach (machine learning models) is offered for assessing the rat multigeneration reproductive toxicity of chemicals. Our results suggest that machine learning may be a promising alternative approach to evaluate the potential reproductive toxicity of chemicals.

consensus model↗

Fast Characterization of Inducible Regions of Atrial Fibrillation Models With Multi-Fidelity Gaussian Process Classification

Computational models of atrial fibrillation have successfully been used to predict optimal ablation sites. A critical step to assess the effect of an ablation pattern is to pace the model from different, potentially random, locations to determine whether arrhythmias can be induced in the atria. In this work, we propose to use multi-fidelity Gaussian process classification on Riemannian manifolds to efficiently determine the regions in the atria where arrhythmias are inducible. We build a probabilistic classifier that operates directly on the atrial surface. We take advantage of lower resolution models to explore the atrial surface and combine seamlessly with high-resolution models to identify regions of inducibility. We test our methodology in 9 different cases, with different levels of fibrosis and ablation treatments, totalling 1,800 high resolution and 900 low resolution simulations of atrial fibrillation. When trained with 40 samples, our multi-fidelity classifier that combines low and high resolution models, shows a balanced accuracy that is, on average, 5.7% higher than a nearest neighbor classifier. We hope that this new technique will allow faster and more precise clinical applications of computational models for atrial fibrillation. All data and code accompanying this manuscript will be made publicly available at: https://github.com/fsahli/AtrialMFclass.

59 BASIC BIOLOGICAL SCIENCES↗