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At least 397 records · Page 22

ESAC (EQ-SANS Assisting Chatbot): Application of large language models and retrieval-augmented generation for enhanced user experience at EQ-SANS

Neutron scattering experiments have played vital roles in exploring materials properties in the past decades. While user interfaces have been improved over time, neutron scattering experiments still require specific knowledge or training by an expert due to the complexity of such advanced instrumentation and the limited number of experiments each person may perform each year. This paper introduces an innovative chatbot application that leverages Large Language Models(LLM) and Retrieval-Augmented Generation (RAG) technologies to significantly enhance the user experience at the EQ-SANS, a small-angle neutron scattering instrument at the Spallation Neutron Source of Oak Ridge National Laboratory. Through a user-centric design approach, the EQ-SANS Assisting Chatbot (ESAC) serves as an interactive reference for users, thereby facilitating the use of the instrument by visiting scientists. By bridging the gap between the users of EQ-SANS and the control systems required to perform their experiments, the ESAC sets a new standard for interactive learning and support for the scientific community using large-scale scientific facilities.

97 MATHEMATICS AND COMPUTING↗

Surrogates for Valve-Controlled Pipe Flow: Accelerating Nuclear Reactor Design

Neural surrogate models are developed to replace expensive steady-state RANS CFD simulations for valve-controlled pipe flow in nuclear reactor design. Using parametric CFD data generated with MOOSE Pronghorn across a range of valve geometry and flow conditions, three approaches are compared: a POD-based reduced-order model, a structured UNet on a cylindrical grid, and unstructured models (DeepONet and BiStride MeshGraphNet) on nondimensionalized point clouds. POD achieves the highest accuracy (99%) with fast inference but requires storing all solution snapshots, while the DeepONet and BSMS-GNN both achieve ~89% accuracy at sub-second inference, with the BSMS-GNN offering superior geometric generalizability. These surrogates enable rapid ranking of candidate valve designs and can warm-start CFD solvers to accelerate convergence, supporting agentic design iteration on the Prometheus platform.

42 - ENGINEERING↗

Crowdsourcing the Frontier: Advancing Hybrid Physics‐ML Climate Simulation via a $\$$50,000 Kaggle Competition

Subgrid machine-learning (machine learning [ML]) parameterizations have the potential to introduce a new generation of climate models that incorporate the effects of higher-resolution physics without incurring the prohibitive computational cost associated with more explicit physics-based simulations. However, important issues, ranging from online instability to inconsistent online performance, have limited their operational use for long-term climate projections. To more rapidly drive progress in solving these issues, domain scientists and ML researchers opened up the offline aspect of this problem to the broader ML and data science community with the release of ClimSim, a NeurIPS Data sets and Benchmarks publication, and an associated Kaggle competition. This paper reports on the downstream results of the Kaggle competition by coupling emulators inspired by the winning teams' architectures to an interactive climate model (including full cloud microphysics, a regime historically prone to online instability) and systematically evaluating their online performance. Our results demonstrate that online stability in the low-resolution real-geography setting is reproducible across multiple diverse architectures, which we consider a key milestone. All tested architectures exhibit strikingly similar offline and online biases, though their responses to architecture-agnostic design choices (e.g., expanding the list of input variables) can differ significantly. Multiple Kaggle-inspired architectures achieve state-of-the-art results on certain metrics such as zonal mean bias patterns and global Root Mean Squared Error, indicating that crowdsourcing the essence of the offline problem is one path to improving online performance in hybrid physics-AI climate simulation.

Environmental sciences↗

Measurement of t -channel production of single top quarks and antiquarks in pp collisions at 13 TeV using the full ATLAS Run 2 data sample

The production of single top quarks and top antiquarks via the t-channel exchange of a virtual W boson is measured in proton-proton collisions at a centre-of-mass energy of 13 TeV at the LHC using 140 fb -1 of ATLAS data. The total cross-sections are determined to be σ(tq) = 137$^{+8}_{-8}$ pb and σ($\bar{t}q$) = 84$^{+6}_{-5}$ pb for top-quark and top-antiquark production, respectively. The combined cross-section is found to be σ(tq + $\bar{t}q$) = 221$^{+13}_{-13}$ pb and the cross-section ratio is R t = σ(tq) / σ($\bar{t}q$) = 1.636$^{+0.036}_{-0.034}$. The predictions at next-to-next-to-leading-order in quantum chromodynamics are in good agreement with these measurements. The predicted value of R t using different sets of parton distribution functions is compared with the measured value, demonstrating the potential to further constrain the functions when using this result in global fits. The measured cross-sections are interpreted in an effective field theory approach, setting limits at the 95% confidence level on the strength of a four-quark operator and an operator coupling the third quark generation to the Higgs boson doublet: -0.37 < C$^{3,1}_{Qq}$ /Λ 2 < 0.06 and -0.87 < C$^{3}_{ΦQ}$ / Λ 2 < 1.42. The constraint |V tb | > 0.95 at the 95% confdence level is derived from the measured value of σ(tq + $\bar{t}q$), assuming that the Wtb interaction is a left-handed weak coupling and that |V tb | $\gg$ |V td |, |V ts |. In a more general approach, pairs of CKM matrix elements involving top quarks are simultaneously constrained, leading to confdence contours in the corresponding two-dimensional parameter spaces.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Quantum Routing and Entanglement Dynamics Through Bottlenecks

To implement arbitrary quantum circuits in architectures with restricted interactions, one may effectively simulate all-to-all connectivity by routing quantum information. We consider the entanglement dynamics and routing between two regions only connected through an intermediate “bottleneck” region with few qubits. In such systems, where the entanglement rate is restricted by a vertex boundary rather than an edge boundary of the underlying interaction graph, existing results such as the small incremental entangling theorem give only a trivial constant lower bound on the routing time (the minimum time to perform an arbitrary permutation). We significantly improve the lower bound on the routing time in systems with a vertex bottleneck. Specifically, for any system with two regions 𝐿,𝑅 with 𝑁 𝐿 ,𝑁 𝑅 qubits, respectively, coupled only through an intermediate region 𝐶 with 𝑁 𝐶 qubits, for any 𝛿 > 0 we show a lower bound of Ω⁢(𝑁$^{1−𝛿}_{𝑅}$/√𝑁 𝐿⁢ 𝑁 𝐶 ) on the Hamiltonian quantum routing time when using piecewise time-independent Hamiltonians, or time-dependent Hamiltonians subject to a smoothness condition. We also prove an upper bound on the average amount of bipartite entanglement between 𝐿 and 𝐶,𝑅 that can be generated in time 𝑡 by such architecture-respecting Hamiltonians in systems constrained by vertex bottlenecks, improving the scaling in the system size from 𝑂⁡(𝑁 𝐿⁢ 𝑡) to 𝑂⁡(√𝑁 𝐿⁢ 𝑡). As a special case, when applied to the star graph (i.e., one vertex connected to 𝑁 leaves), we obtain an Ω⁡(√𝑁 1−𝛿 ) lower bound on the routing time and on the time to prepare 𝑁/2 Bell pairs between the vertices. We also show that, in systems of free particles, we can route optimally on the star graph in time Θ⁡(√𝑁) using Hamiltonian quantum routing, obtaining a speedup over gate-based routing, which takes time Θ⁡(𝑁).

97 MATHEMATICS AND COMPUTING↗

Measurement of differential t-channel single top (anti)quark production cross-sections at 13 TeV with the ATLAS detector

The production of single top quarks and top antiquarks via the t-channel exchange of a virtual W boson is measured in proton-proton collisions at a centre-of-mass energy of 13 TeV at the Large Hadron Collider. The full Run 2 data sample recorded with the ATLAS detector in the years 2015–2018 is used, corresponding to an integrated luminosity of 140 fb−1. The absolute and normalised production cross-sections are measured differentially as a function of the transverse momentum and absolute rapidity of the top quark and top antiquark. In addition, the ratio of top quark to top antiquark production cross-sections is measured. The measured distributions are compared with next-to-leading-order quantum chromodynamics predictions obtained with different combinations of matrix-element generators, parton-shower programs and proton parton distribution functions, as well as to next-to-next-to-leading-order calculations. Overall, good agreement is observed between the measurements and the theoretical predictions. For most measured distributions, the sensitivity to differences between the predictions is limited by the systematic uncertainties in the measurement. The measured differential distributions are also interpreted in an effective field theory approach to constrain the Wilson-Coefficient CQq3,1$$ {C}_{Qq}^{3,1} $$ associated with a four-quark operator. The interpretation accounts for the effect of the selection efficiency, which is altered significantly by non-zero contributions from CQq3,1$$ {C}_{Qq}^{3,1} $$.

Aad, G↗

AI-Batt (Autonomous Identification of Battery Life Models) [SWR 21-36]

Autonomous Identification of Battery Life Models (AI-Batt) AI-Batt is a MATLAB code base for developing lifetime models for batteries from accelerated aging data. The code base provides many functions for processing, visualizing, and modeling battery aging data, making the data processing, exploration, and modeling workflow substantially faster. These tools are tailored for working with battery aging data sets, which usually consist of many separate time-series for each cell, with many test conditions and possible replicates at each condition, which makes it difficult to simply process or visualize the data set. Complex modeling tasks, such as cross-validation, sensitivity analysis, and uncertainty quantification have been implemented to enable thorough statistical investigation of model predictions. Additionally, several machine-learning algorithms are implemented to autonomously identify suitable models via symbolic regression. Data processing functions automatically cast data from the struct data type, which is commonly used to store experimental data, but is not an acceptable input for most algorithms, to the table data type, which can be easily used as input to any optimization algorithm. Also, the data can be separated into time-invariant and time-variant data tables, which is helpful for exploring the data set as well as developing separate models for time-variant and time-invariant aging mechanisms. For example, in aging tests with constant temperature, temperature is a time-invariant experimental condition. Visualization tools enable plotting of data, model fits, and model simulations possible with single-line function calls, empowering data exploration of complex data sets with both time-varying and time-invariant trends. Plots can be automatically generated for the whole data set, or separated by data group (groups of test replicates) or individual data series. Data points or data series can be automatically colored by the value of a variable with a variety of color maps, and model predictions can also be colored by the value of a fit statistic. Comparisons between data sets and the predictions/simulations of different models on the same data set can be easily plotted as well. Distributions of parameter values from bootstrap resampling can be plotted to visualize the reliability of parameter estimation, or determine any correlations between parameters. Modeling tools handle the complex task of creating and parsing symbolic equations for modeling battery lifetime. Equations are parsed to grab relevant data variables, parameter values, or specified sub-models for input into optimization, evaluation, or simulation functions. Models can be optimized locally (one set of parameters for each data series), bi-level (some parameters shared across the data set), or globally (single set of parameters for all data). Functions implementing symbolic regression algorithms help users to discover effective model equations, even in poorly sampled, high-dimensional data.

Smith, Kandler [National Renewable Energy Lab. (NR↗

Combination of searches for pair-produced leptoquarks at s = 13 TeV with the ATLAS detector

A statistical combination of various searches for pair-produced leptoquarks is presented, using the full LHC Run 2 (2015–2018) data set of 139 fb -1 collected with the ATLAS detector from proton–proton collisions at a centre-of-mass energy of $\sqrt{s}$ = 13 TeV. All possible decays of the leptoquarks into quarks of the third generation and charged or neutral leptons of any generation are investigated. Since no significant deviations from the Standard Model expectation are observed in any of the individual analyses, combined exclusion limits are set on the production cross-sections for scalar and vector leptoquarks. The resulting lower bounds on leptoquark masses exceed those from the individual analyses by up to 100 GeV, depending on the signal hypothesis.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Search for leptoquark pair production decaying into $te^- \bar{t}e^+$ or $t\mu ^- \bar{t}\mu ^+$ in multi-lepton final states in pp collisions at $\sqrt{s} = 13\,\textrm{TeV}$ with the ATLAS detector

A search for leptoquark pair production decaying into $te^- \bar{t}e^+$ or $t\mu ^- \bar{t}\mu ^+$ in final states with multiple leptons is presented. The search is based on a dataset of pp collisions at $\sqrt{s}=13~\text {TeV}$ recorded with the ATLAS detector during Run 2 of the Large Hadron Collider, corresponding to an integrated luminosity of 139 fb -1 . Four signal regions, with the requirement of at least three light leptons (electron or muon) and at least two jets out of which at least one jet is identified as coming from a b-hadron, are considered based on the number of leptons of a given flavour. The main background processes are estimated using dedicated control regions in a simultaneous fit with the signal regions to data. No excess above the Standard Model background prediction is observed and 95% confidence level limits on the production cross section times branching ratio are derived as a function of the leptoquark mass. Under the assumption of exclusive decays into $te^{-}$ ($t\mu ^{-}$ ), the corresponding lower limit on the scalar mixed-generation leptoquark mass $m_{\textrm{LQ}_{\textrm{mix}}^{\textrm{d}}}$ is at 1.58 (1.59) TeV and on the vector leptoquark mass $m_{{\tilde{U}}_1}$ at 1.67 (1.67) TeV in the minimal coupling scenario and at 1.95 (1.95) TeV in the Yang–Mills scenario.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Precise measurements of W - and Z -boson transverse momentum spectra with the ATLAS detector using pp collisions at $\sqrt{s} = 5.02$ TeV and 13 TeV

This paper describes measurements of the transverse momentum spectra of W and Z bosons produced in proton–proton collisions at centre-of-mass energies of $\sqrt{s}$ = 5.02 TeV and $\sqrt{s}$ = 13 TeV with the ATLAS experiment at the Large Hadron Collider. Measurements are performed in the electron and muon channels, W → $\ell$$v$ and Z → $\ell$$\ell$ ($\ell$ = e or μ), and for W events further separated by charge. The data were collected in 2017 and 2018, in dedicated runs with reduced instantaneous luminosity, and correspond to 255 and 338 pb -1 at $\sqrt{s}$ = 5.02 TeV and 13 TeV, respectively. These conditions optimise the reconstruction of the W-boson transverse momentum. The distributions observed in the electron and muon channels are unfolded, combined, and compared to QCD calculations based on parton shower Monte Carlo event generators and analytical resummation. The description of the transverse momentum distributions by Monte Carlo event generators is imperfect and shows significant differences largely common to W - , W + and Z production. The agreement is better at $\sqrt{s}$ = 5.02 TeV, especially for predictions that were tuned to Z production data at $\sqrt{s}$ = 7 TeV. Higher-order, resummed predictions based on DYTurbo generally match the data best across the spectra. Distribution ratios are also presented and test the understanding of differences between the production processes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Timeseries Photos of a Variably Inundated Stream: Umtanum Creek, Washington, United States

This dataset is associated with a broader study using game camera timeseries photos collected to evaluate stream variable inundation via changes in width (i.e. wet fraction). Four game cameras were deployed along Umtanum Creek (Washington, United States) to track changes in stream inundation over time. Drone imagery was collected at the same location on October 18, 2024 which was used to construct a digital elevation model (DEM) of the streambed topography. The associated paper and data can be found at https://doi.org/10.1016/j.envsoft.2025.106715 (Bao et al., 2025a)) and https://doi.org/10.15485/2589885 (Bao et al., 2025b), respectively. For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About. In addition to this readme, this data package also includes a file-level metadata (FLMD) files that describes each file and a data dictionaries (DD) that describe all column/row headers and variable definitions. This dataset is comprised of (1) file-level metadata; (2) data dictionary; (3) readme; (4) field metadata; (5) field protocol; and (5) folders containing game camera photos. Game camera photos are organized into folders for each camera (CDL, CUL, CDR, CUR; see readme for information on camera naming) by the month photos were collected. All files are .csv, .jpg, or .pdf.

AI image segmentation↗

Structural constraint integration in a generative model for the discovery of quantum materials

Billions of organic molecules have been computationally generated, yet functional inorganic materials remain scarce due to limited data and structural complexity. Here, in this work, we introduce Structural Constraint Integration in a GENerative model (SCIGEN), a framework that enforces geometric constraints, such as honeycomb and kagome lattices, within diffusion-based generative models to discover stable quantum materials candidates. SCIGEN enables conditional sampling from the original distribution, preserving output validity while guiding structural motifs. This approach generates ten million inorganic compounds with Archimedean and Lieb lattices, over 10% of which pass multistage stability screening. High-throughput density functional theory calculations on 26,000 candidates shows over 95% convergence and 53% structural stability. A graph neural network classifier detects magnetic ordering in 41% of relaxed structures. Furthermore, we synthesize and characterize two predicted materials, TiPd 0.22 Bi 0.88 and Ti 0.5 Pd 1.5 Sb, which display paramagnetic and diamagnetic behaviour, respectively. Our results indicate that SCIGEN provides a scalable path for generating quantum materials guided by lattice geometry.

36 MATERIALS SCIENCE↗

Chemical classification program synthesis using generative artificial intelligence

Accurately classifying chemical structures is essential for cheminformatics and bioinformatics, including tasks such as identifying bioactive compounds of interest, screening molecules for toxicity to humans, finding non-organic compounds with desirable material properties, or organizing large chemical libraries for drug discovery or environmental monitoring. However, manual classification is labor-intensive and difficult to scale to large chemical databases. Existing automated approaches either rely on manually constructed classification rules, or are deep learning methods that lack explainability. This work presents an approach that uses generative artificial intelligence to automatically write chemical classifier programs for classes in the Chemical Entities of Biological Interest (ChEBI) database. These programs can be used for efficient deterministic run-time classification of SMILES structures, with natural language explanations. The programs themselves constitute an explainable computable ontological model of chemical class nomenclature, which we call the ChEBI Chemical Class Program Ontology (C3PO). We validated our approach against the ChEBI database, and compared our results against deep learning models and a naive SMARTS pattern based classifier. C3PO outperforms the naive classifier, but does not reach the performance of state of the art deep learning methods. However, C3PO has a number of strengths that complement deep learning methods, including explainability and reduced data dependence. C3PO can be used alongside deep learning classifiers to provide an explanation of the classification, where both methods agree. The programs can be used as part of the ontology development process, and iteratively refined by expert human curators.

Artificial Intelligence↗

Measurements of the production cross-section for a Z boson in association with b - or c -jets in proton–proton collisions at $\sqrt{s} = 13$ TeV with the ATLAS detector

This paper presents a measurement of the production cross-section of a Z boson in association with b- or c-jets, in proton–proton collisions at $\sqrt{s} = 13$ TeV with the ATLAS experiment at the Large Hadron Collider using data corresponding to an integrated luminosity of 140 fb –1 . Inclusive and differential cross-sections are measured for events containing a Z boson decaying into electrons or muons and produced in association with at least one b-jet, at least one c-jet, or at least two b-jets with transverse momentum p T > 20 GeV and rapidity |y| < 2.5. Predictions from several Monte Carlo generators based on next-to-leading-order matrix elements interfaced with a parton-shower simulation, with different choices of flavour schemes for initial-state partons, are compared with the measured cross-sections. The results are also compared with novel predictions, based on infrared and collinear safe jet flavour dressing algorithms. Selected Z+≥ 1 c-jet observables, optimized for sensitivity to intrinsic-charm, are compared with benchmark models with different intrinsic-charm fractions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Coincident learning for unsupervised anomaly detection of scientific instruments

Abstract Anomaly detection is an important task for complex scientific experiments and other complex systems (e.g. industrial facilities, manufacturing), where failures in a sub-system can lead to lost data, poor performance, or even damage to components. While scientific facilities generate a wealth of data, labeled anomalies may be rare (or even nonexistent), and expensive to acquire. Unsupervised approaches are therefore common and typically search for anomalies either by distance or density of examples in the input feature space (or some associated low-dimensional representation). This paper presents a novel approach called coincident learning for anomaly detection (CoAD), which is specifically designed for multi-modal tasks and identifies anomalies based on coincident behavior across two different slices of the feature space. We define an unsupervised metric, F ^ β , out of analogy to the supervised classification F β statistic. CoAD uses F ^ β to train an anomaly detection algorithm on unlabeled data , based on the expectation that anomalous behavior in one feature slice is coincident with anomalous behavior in the other. The method is illustrated using a synthetic outlier data set and a MNIST-based image data set, and is compared to prior state-of-the-art on two real-world tasks: a metal milling data set and our motivating task of identifying RF station anomalies in a particle accelerator.

43 PARTICLE ACCELERATORS↗

StreamGen: Connecting Populations of Streams and Shells to Their Host Galaxies

In this work, we study how the abundance and dynamics of populations of disrupting satellite galaxies change systematically as a function of host galaxy properties. We apply a theoretical model of the phase-mixing process to classify intact satellite galaxies and stellar streamlike and shell-like debris in ∼1500 Milky Way–mass systems generated by a semi-analytic galaxy formation code, SatGen. In particular, we test the effect of host galaxy halo mass, disk mass, ratio of disk scale height to length, and stellar feedback model on disrupting satellite populations. We find that the counts of tidal debris are consistent across all host galaxy models, within a given host mass range, and that all models can have streamlike debris on low-energy orbits, consistent with that observed around the Milky Way. However, we find a preference for streamlike debris on lower-energy orbits in models with a thicker (lower-density) host disk or on higher-energy orbits in models with a more massive host disk. Importantly, we observe significant halo-to-halo variance across all models. These results highlight the importance of simulating and observing large samples of Milky Way–mass galaxies and accounting for variations in host properties when using disrupting satellites in studies of near-field cosmology.

dark matter↗

Illuminating the Material World: Autonomous Microscopy to Understand Order, Disorder, and Everything In Between

Artificial intelligence (AI) holds immense promise for revolutionizing microscopy, yet its widespread adoption has been hindered by challenges ranging from user inexperience to limited model transferability and difficulties in operationalizing machine learning. This presentation showcases our approach to developing practical autonomy for materials discovery, aiming to accelerate the integration of AI into everyday microscopy workflows. As shown in Fig. 1, I will focus on three key areas: understanding order-disorder transitions, quantifying point defects, and achieving truly device-scale microscopy. First, I will demonstrate the power of multi-modal knowledge graphs for integrating diverse microscopy data. By combining imaging, spectroscopy, and diffraction data, these graphs provide a holistic view of material behavior, capturing the intricate relationships between different modalities [1,2]. I will present a case study on how these models illuminate the structural and chemical changes associated with irradiation in oxide thin films, revealing critical insights for designing materials for extreme environments like spaceflight and nuclear energy. Specifically, I will show how multi-modal analysis clarifies the evolution of order-disorder transitions under irradiation, a key factor influencing material performance in these applications. Next, I will address the challenge of quantifying point defects in 2D materials. We demonstrate the application of computer vision and transfer learning to accurately identify and classify various defect types, such as vacancies and substitutional atoms, and to quantify their concentrations. This information is crucial for understanding and tailoring the properties of 2D materials for applications in electronics, optoelectronics, and catalysis. For example, I will show how our models can characterize the topological distribution of point defects in MXene transition metal carbides, providing valuable insights for optimizing their performance in energy storage and separation science. Finally, I will discuss our progress toward autonomous device-scale microscopy [3,4]. We are fundamentally redesigning electron microscopes around the principles of machine reasoning, enabling automation beyond basic tasks like sample navigation and data acquisition to include sophisticated experimental design. This approach paves the way for truly reproducible and massively scaled analysis campaigns. I will emphasize the importance of autonomous microscopy platforms for high-throughput materials discovery and characterization, facilitating the rapid screening of materials for a broad range of applications and accelerating the development of next-generation technologies.

36 MATERIALS SCIENCE↗

Evidence for the Dimuon Decay of the Higgs Boson in 𝑝⁢𝑝 Collisions with the ATLAS Detector

A search for the dimuon decay of the Higgs boson is presented based on 𝑝⁢𝑝 collision data recorded by ATLAS during Run 3 of the Large Hadron Collider, corresponding to an integrated luminosity of 165 fb −1 at $\sqrt{s}$ = 13.6 TeV. To enhance the sensitivity, the results are combined with those from Run 2. An excess of events over the background is observed with a significance of 3.4⁢𝜎 (2.5⁢𝜎 expected). The best-fit signal strength is 𝜇 = 1.4 ± 0.4. This result provides evidence for the 𝐻 → 𝜇⁢𝜇 decay with ATLAS data and offers a direct probe of the Higgs-boson Yukawa coupling to second-generation fermions.

Hadron colliders↗