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DOE OSTI2022

CompF2: Theoretical Calculations and Simulation Topical Group Report

This report summarizes the work of the Computational Frontier topical group on theoretical calculations and simulation for Snowmass 2021. We discuss the challenges, potential solutions, and needs facing six diverse but related topical areas that span the subject of theoretical calculations and simulation in high energy physics (HEP): cosmic calculations, particle accelerator modeling, detector simulation, event generators, perturbative calculations, and lattice QCD (quantum chromodynamics). The challenges arise from the next generations of HEP experiments, which will include more complex instruments, provide larger data volumes, and perform more precise measurements. Calculations and simulations will need to keep up with these increased requirements. The other aspect of the challenge is the evolution of computing landscape away from general-purpose computing on CPUs and toward special-purpose accelerators and coprocessors such as GPUs and FPGAs. These newer devices can provide substantial improvements for certain categories of algorithms, at the expense of more specialized programming and memory and data access patterns.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Unifying simulation and inference with normalizing flows

There have been many applications of deep neural networks to detector calibrations and a growing number of studies that propose deep generative models as automated fast detector simulators. We show that these two tasks can be unified by using maximum likelihood estimation (MLE) from conditional generative models for energy regression. Unlike direct regression techniques, the MLE approach is prior independent and non-Gaussian resolutions can be determined from the shape of the likelihood near the maximum. Using an ATLAS-like calorimeter simulation, we demonstrate this concept in the context of calorimeter energy calibration. Published by the American Physical Society 2025

Hadronic calorimiters↗

DOE OSTI2022

AI-assisted optimization of the ECCE tracking system at the Electron Ion Collider

The Electron-Ion Collider (EIC) is a cutting-edge accelerator facility that will study the nature of the “glue” that binds the building blocks of the visible matter in the universe. The proposed experiment will be realized at Brookhaven National Laboratory in approximately 10 years from now, with detector design and R&D currently ongoing. Notably, EIC is one of the first large-scale facilities to leverage Artificial Intelligence (AI) already starting from the design and R&D phases. The EIC Comprehensive Chromodynamics Experiment (ECCE) is a consortium that proposed a detector design based on a 1.5 T solenoid. The EIC detector proposal review concluded that the ECCE design will serve as the reference design for an EIC detector. Herein we describe a comprehensive optimization of the ECCE tracker using AI. The work required a complex parametrization of the simulated detector system. Herein our approach dealt with an optimization problem in a multidimensional design space driven by multiple objectives that encode the detector performance, while satisfying several mechanical constraints. We describe our strategy and show results obtained for the ECCE tracking system. The AI-assisted design is agnostic to the simulation framework and can be extended to other sub-detectors or to a system of sub-detectors to further optimize the performance of the EIC detector.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS2001

Maximum Likelihood Estimation of the Broken Power Law Spectral Parameters with Detector Design Applications

The maximum likelihood procedure is developed for estimating the three spectral parameters of an assumed broken power law energy spectrum from simulated detector responses and their statistical properties investigated. The estimation procedure is then generalized for application to real cosmic-ray data. To illustrate the procedure and its utility, analytical methods were developed in conjunction with a Monte Carlo simulation to explore the combination of the expected cosmic-ray environment with a generic space-based detector and its planned life cycle, allowing us to explore various detector features and their subsequent influence on estimating the spectral parameters. This study permits instrument developers to make important trade studies in design parameters as a function of the science objectives, which is particularly important for space-based detectors where physical parameters, such as dimension and weight, impose rigorous practical limits to the design envelope.

Howell, Leonard W.↗

DOE OSTI2023

Acceptance tests of Hamamatsu R7081 photomultiplier tubes

Photomultiplier tubes (PMTs) are traditionally an integral part of large underground experiments as they measure the light emission from particle interactions within the enclosed detection media. The BUTTON experiment will utilise around 100 PMTs to measure the response of different media suitable for rare event searches. A subset of low-radioactivity 10-inch Hamamatsu R7081 PMTs were tested, characterised, and compared to manufacture certification. This manuscript describes the laboratory tests and analysis of gain, peak-to-valley ratio and dark rate of the PMTs to give an understanding of the charge response, signal-to-noise ratio and dark noise background as an acceptance test of the suitability of these PMTs for water-based detectors. Following the evaluation of these tests, the PMT performance agreed with the manufacturer specifications. These results are imperative for modeling the PMT response in detector simulations and providing confidence in the performance of the devices once installed in the detector underground.

neutrino detectors↗

DOE OSTI2021

Universal Monte Carlo Event Generator

With the Jefferson Lab 12 GeV physics program underway and plans for the future Electron-Ion Collider (EIC), the nuclear physics community is entering a new era of exploration of QCD phenomena involving extensive data taking and event-level processing. This brings with it the potential for unprecedented access to multidimensional particle momentum distributions (PMDs) that can be connected to various theoretical frameworks by unfolding the emergent quantum mechanical properties of QCD using the PMDs. In practice, the PMDs are rendered as discretized histograms (typically one- or two-dimensional projections), and detector effects must be taken into account to unfold the pure detector effect-free PMDs that can be connected with theory. One of the challenges in this new era is obtaining faithful reconstructions of the multidimensional PMDs that preserve all of the inherent particle correlations. In this LDRD project we developed a novel approach using machine learning (ML) that solves this challenge, by avoiding entirely the need to use histograms as the main numerical technique to obtain the detector effect-free PMDs. The new approach is, moreover, scalable to higher dimensional PMDs. The central idea involves training neural networks (NNs) to generate synthetic event-level data (momenta 4-vectors of final state particles) to preserve all correlations among the particles. This is achieved by converting the trial synthetic vertex-level events to detector-level events using detector simulators. The NNs are then tuned using a specialized distance metric between the synthetic detector events and the real detector events.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Testing CP properties of the Higgs boson coupling to τ leptons with heterogeneous graphs

In this paper we explore the possibility of utilizing Deep Learning in measuring the CP properties of the coupling of Higgs boson to τ leptons at the High Luminosity Large Hadron Collider. We employ three Deep Learning (DL) networks, Multi-Layer Perceptron (MLP), Graph Convolution Network (GCN), and Graph Transformer Network (GTN) to enhance signal-to-background separation. The angle between τ lepton decay planes at the detector level is CP-sensitive observables, and we develop Heterogeneous Graphs that integrate diverse node and edge structures to incorporate the CP-sensitive observable efficiently. Using simplified detector simulations we estimate the reconstruction accuracy of the angle between τ lepton planes at the detector level, considering hadronic τ decay modes and standard model backgrounds. With $\sqrt{s}$ = 14 TeV and $\mathcal{L}$ = 100 fb -1 , MLP excludes CP mixing angles above 20° at 68% confidence level (CL), while GCN and GTN achieve exclusions at 90% CL and 95% CL, respectively. The networks also achieve a 3σ significance in excluding a pure CP-odd state.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Refining fast simulation using machine learning

At the CMS experiment, a growing reliance on the fast Monte Carlo application (FastSim) will accompany the high luminosity and detector granularity expected in Phase 2. The FastSim chain is roughly 10 times faster than the application based on the GEANT4 detector simulation and full reconstruction referred to as FullSim. However, this advantage comes at the price of decreased accuracy in some of the final analysis observables. In this contribution, a machine learning-based technique to refine those observables is presented. We employ a regression neural network trained with a sophisticated combination of multiple loss functions to provide post-hoc corrections to samples produced by the FastSim chain. The results show considerably improved agreement with the FullSim output and an improvement in correlations among output observables and external parameters. This technique is a promising replacement for existing correction factors, providing higher accuracy and thus contributing to the wider usage of FastSim.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS2003

Statistical Properties of Maximum Likelihood Estimators of Power Law Spectra Information

A simple power law model consisting of a single spectral index, sigma(sub 2), is believed to be an adequate description of the galactic cosmic-ray (GCR) proton flux at energies below 10(exp 13) eV, with a transition at the knee energy, E(sub k), to a steeper spectral index sigma(sub 2) greater than sigma(sub 1) above E(sub k). The maximum likelihood (ML) procedure was developed for estimating the single parameter sigma(sub 1) of a simple power law energy spectrum and generalized to estimate the three spectral parameters of the broken power law energy spectrum from simulated detector responses and real cosmic-ray data. The statistical properties of the ML estimator were investigated and shown to have the three desirable properties: (Pl) consistency (asymptotically unbiased), (P2) efficiency (asymptotically attains the Cramer-Rao minimum variance bound), and (P3) asymptotically normally distributed, under a wide range of potential detector response functions. Attainment of these properties necessarily implies that the ML estimation procedure provides the best unbiased estimator possible. While simulation studies can easily determine if a given estimation procedure provides an unbiased estimate of the spectra information, and whether or not the estimator is approximately normally distributed, attainment of the Cramer-Rao bound (CRB) can only be ascertained by calculating the CRB for an assumed energy spectrum- detector response function combination, which can be quite formidable in practice. However, the effort in calculating the CRB is very worthwhile because it provides the necessary means to compare the efficiency of competing estimation techniques and, furthermore, provides a stopping rule in the search for the best unbiased estimator. Consequently, the CRB for both the simple and broken power law energy spectra are derived herein and the conditions under which they are stained in practice are investigated.

Howell, L. W., Jr.↗

NASA NTRS2002

Statistical Properties of Maximum Likelihood Estimators of Power Law Spectra Information

A simple power law model consisting of a single spectral index, a is believed to be an adequate description of the galactic cosmic-ray (GCR) proton flux at energies below 10(exp 13) eV, with a transition at the knee energy, E(sub k), to a steeper spectral index alpha(sub 2) greater than alpha(sub 1) above E(sub k). The Maximum likelihood (ML) procedure was developed for estimating the single parameter alpha(sub 1) of a simple power law energy spectrum and generalized to estimate the three spectral parameters of the broken power law energy spectrum from simulated detector responses and real cosmic-ray data. The statistical properties of the ML estimator were investigated and shown to have the three desirable properties: (P1) consistency (asymptotically unbiased). (P2) efficiency asymptotically attains the Cramer-Rao minimum variance bound), and (P3) asymptotically normally distributed, under a wide range of potential detector response functions. Attainment of these properties necessarily implies that the ML estimation procedure provides the best unbiased estimator possible. While simulation studies can easily determine if a given estimation procedure provides an unbiased estimate of the spectra information, and whether or not the estimator is approximately normally distributed, attainment of the Cramer-Rao bound (CRB) can only he ascertained by calculating the CRB for an assumed energy spectrum-detector response function combination, which can be quite formidable in practice. However. the effort in calculating the CRB is very worthwhile because it provides the necessary means to compare the efficiency of competing estimation techniques and, furthermore, provides a stopping rule in the search for the best unbiased estimator. Consequently, the CRB for both the simple and broken power law energy spectra are derived herein and the conditions under which they are attained in practice are investigated. The ML technique is then extended to estimate spectra information from an arbitrary number of astrophysics data sets produced by vastly different science instruments. This theory and its successful implementation will facilitate the interpretation of spectral information from multiple astrophysics missions and thereby permit the derivation of superior spectral parameter estimates based on the combination of data sets.

Howell, L. W.↗

DOE OSTI2021

The NEUT neutrino interaction simulation program library

Abstract is a neutrino–nucleus interaction simulation program library. It can be used to simulate interactions for neutrinos with between 100 MeV and a few TeV of energy. is also capable of simulating hadron interactions within a nucleus and is used to model nucleon decay and hadron–nucleus interactions for particle propagation in detector simulations. This article describes the range of interactions modelled and how each is implemented.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Real-Time Xenon Sensor Analysis Report

Radiotracer release experiments were performed at the Nevada National Security Site in October 2022. The overall experiment was called the RElease ACTivity (REACT) experiment. Twenty-two real-time xenon sensors were deployed for each of four releases. Initial, quick-look analysis results were reported in December 2022. This report reviews the more comprehensive offline analysis effort that was conducted during the remainder of fiscal year 2023 by the Dynamic Networks venture. Improved energy stabilization routines were implemented along with an improved background subtraction routine compared to the original quicklook calculations. The relative detection efficiencies of all real-time sensors were examined. Finally, simulated detector response functions were coupled to two different meteorological models using the measured conditions for the final release (REACT-04) to compare simulated detections with measurements. While there is some agreement between the models and measured data on the detection locations and timing, there is less agreement on the magnitude of those detections. Future sensor and meteorological modeling work will be needed to improve the agreement and to examine the additional releases (REACT-01 through REACT-03).

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2026

Measuring the neutrino-oxygen neutral current quasielastic cross section using the accelerator neutrino neutron interaction experiment

The Accelerator Neutrino Neutron Interaction Experiment (ANNIE) is a 26-ton gadolinium-doped water Cherenkov detector located on-axis to Fermilab’s Booster Neutrino Beam (BNB). ANNIE is uniquely positioned to perform high-statistics measurements of neutrino-nucleus interactions in water, benefiting from a large neutrino flux due to a short (100-meter) baseline. A central focus of ANNIE’s physics program is the measurement of both charged current (CC) and neutral current (NC) cross sections on water, including neutral current quasielastic (NCQE) and CC-inclusive channels. The NCQE measurement is particularly critical for constraining uncertainties in rare-event searches such as the Diffuse Supernova Neutrino Background (DSNB), where atmospheric $\nu$NCQE interactions constitute a significant and poorly constrained background. This dissertation presents a measurement of the flux-averaged neutrino-oxygen neutral current quasielastic ($\nu$NCQE) cross section using $2.573 \times 10^{20}$~POT of BNB exposure from the 2022 and 2023 beam years. The $\nu$NCQE interaction is identified through the primary $\gamma$-rays produced by nuclear de-excitation of the residual $^{15}$N$^*$ or $^{15}$O$^*$ nucleus following nucleon knockout from $^{16}$O. A dedicated Monte Carlo (MC) re-tuning campaign was conducted using an americium-beryllium (AmBe) calibration source, Michel electrons from stopped muons, and throughgoing dirt muons originating upstream of the detector. This multi-sample approach provided a wide-ranging $\mathcal{O}(\text{MeV})$--$\mathcal{O}(\text{GeV})$ dataset for tuning the simulated detector response, which was subsequently validated against AmBe neutron and Michel electron data for use in the $\nu$NCQE analysis. A dedicated laser calibration campaign was carried out to reduce timing uncertainties across the PMT system, enabling reconstruction of the BNB bunch substructure with sufficient resolution to serve as a background rejection tool. By selecting events in-time with individual neutrino bunches, beam-correlated $\nu$NCQE events are separated from diffuse and accelerator-induced backgrounds, notably skyshine neutrons and externally-originating events, that would otherwise dominate traditional charge-based selections within a small-scale, surface-level, short-baseline detector. A data-driven estimation of the skyshine neutron and external background rates was performed and incorporated into the systematic uncertainty budget. The flux-averaged $\nu$NCQE cross section on oxygen is measured to be $1.57 \pm 0.06\,(\text{stat.})$ $^{+0.91}_{-0.67}\,(\text{syst.})$ $\times 10^{-38}\ \text{cm}^{2}$. A full systematic budget is constructed by propagating uncertainties in the secondary hadronic interaction modeling, background cross section normalizations, detector response, neutrino flux, and the primary $\gamma$-ray emission probabilities from oxygen nuclear de-excitation. An idealized de-excitation model, constructed from existing measurements in the literature is developed to benchmark the predictions of the \textsc{GENIE} event generator. A comparison reveals that \textsc{GENIE} systematically overpredicts the primary $\gamma$-ray emission probability from oxygen de-excitation by a factor of $1.49\times$ for $E_\gamma > 6$~MeV and $3.07\times$ in the $3$--$6$~MeV band. This comparison motivates the dominant systematic uncertainty in this analysis, where a conservative uncertainty of $^{+39.9\%}_{-0\%}$ on the primary $\gamma$-ray signal prediction is assigned. The ANNIE result is consistent with and complementary to existing flux-averaged $\nu$NCQE cross section measurements from T2K and Super-Kamiokande, providing an independent measurement with a different detector, neutrino beam, and analysis methodology. Looking ahead, an upgrade to the ANNIE DAQ infrastructure enabling continuous extended readout will allow a complementary $\nu$NCQE neutron multiplicity measurement, directly relevant to constraining the NCQE background in DSNB searches, competitive with the recent T2K measurement at SK-Gd. The planned Super-SANDI upgrade, deploying a large Water-based Liquid Scintillator (WbLS) volume, will further extend ANNIE's reach to hadronic final states and exclusive NC channels, and enable joint measurements with liquid argon detectors sharing the BNB beamline ahead of DUNE and Hyper-Kamiokande.

Doran, Steven [Iowa State U.]↗

DOE OSTI2024

Effectiveness of denoising diffusion probabilistic models for fast and high-fidelity whole-event simulation in high-energy heavy-ion experiments

Artificial intelligence (AI) generative models, such as generative adversarial networks (GANs), variational autoencoders, and normalizing flows, have been widely used and studied as efficient alternatives for traditional scientific simulations. However, they have several drawbacks, including training instability and inability to cover the entire data distribution, especially for regions where data are rare. This is particularly challenging for whole-event, full-detector simulations in high-energy heavy-ion experiments, such as sPHENIX at the Relativistic Heavy Ion Collider and Large Hadron Collider experiments, where thousands of particles are produced per event and interact with the detector. This work investigates the effectiveness of denoising diffusion probabilistic models (DDPMs) as an AI-based generative surrogate model for the sPHENIX experiment that includes the heavy-ion event generation and response of the entire calorimeter stack. DDPM performance in sPHENIX simulation data is compared with a popular rival, GANs. Results show that both DDPMs and GANs can reproduce the data distribution where the examples are abundant (low-to-medium calorimeter energies). Nonetheless, DDPMs significantly outperform GANs, especially in high-energy regions where data are rare. Additionally, DDPMs exhibit superior stability compared to GANs. The results are consistent between both central and peripheral centrality heavy-ion collision events. Moreover, DDPMs offer a substantial speedup of approximately a factor of 100 compared to the traditional Geant4 simulation method.

42 ENGINEERING↗

DOE OSTI2026

Improving Detector Systematic Uncertainties Through Data-Driven Machine Learning

Detector simulation in liquid argon time projection chambers (LArTPCs) is a constant challenge. In particular the modeling of electrons response on wires is highly nontrivial. However, new machine learning techniques exist which can be leveraged to ameliorate these concerns. We present a novel methodology to attempt to learn from cosmic muon data in the ICARUS detector how reconstructed wire signals are influenced by features of the hits such as location, particle direction, angle relative to the wire plane, etc. A model can then be generated which can apply the learned mapping to Monte Carlo events to create a more data-like simulation sample. By creating such a sample we expect to reduce the systematic uncertainties at ICARUS due to our detector modeling.

Hausner, Harry [Fermilab] (ORCID:0000000188932280)↗

DOE OSTI2026

Improving Detector Systematic Uncertainties Through Data-Driven Machine Learning

Hausner, Harry [Fermilab] (ORCID:0000000188932280)↗

DOE OSTI2022

Developments in SRW Code and Sirepo Framework Supporting Simulation of Time-Dependent Coherent X-ray Scattering Experiments

Physical optics simulations for beamlines and experiments are essential for the effective use of synchrotron light source facilities such as NSLS-II at BNL. The SRW software package supports such source-to-detector simulations for coherent X-ray scattering and imaging experiments through its Python interface and Sirepo browser-based graphical user interface. This allows one to define custom sample models, assess the feasibility of an experiment, and estimate most appropriate beamline settings before using valuable beamtime. We discuss the recent use of general-purpose GPU resources and coherent mode decomposition algorithms in SRW to accelerate physical optics simulations with partially coherent X-rays. To illustrate these new capabilities, we describe simulations of typical time series of partially coherent scattering images used in X-ray Photon Correlation Spectroscopy (XPCS) experiments; aiming to characterize the nanoscale dynamics of a disordered sample, representing a solution of nanoparticles undergoing Brownian diffusion.

36 MATERIALS SCIENCE↗

DOE OSTI2023

A long path-length optical property measurement device for highly transparent detector media

Measurements of the optical properties of highly transparent liquids are necessary for large-scale detectors that seek to detect optical signatures in kiloton-scale or larger volumes. Detailed understanding of the attenuation and scattering properties of fill media is critical to the ability to accurately simulate detector performance, and yet is often unavailable until in-situ measurements can be performed. Moreover, in-situ measurements may rely on effective attenuation lengths or other approximations to characterize performance, rather than absolute measurements of attenuation and scattering. To better understand the optical properties of potential fill media and purification schemes, a system has been developed which provides simultaneous attenuation and differential scattering cross-section measurements for highly transparent liquids. This horizontal, adjustable path-length “long-arm” system provides excellent isolation from the atmosphere, a high degree of vibration insensitivity, and a simple and reliable method of calibration. Further, scattering measurements can be carried out simultaneously at ports along the beamline equipped with optics allowing the selection of scatter angle and polarization. This enables both reliable quantitative scatter measurements and phase-function separation. This system has been extensively tested using deionized (DI) water as a benchmark, and has demonstrated repeatable measurements of attenuation lengths exceeding 100 m and scattering lengths approaching 1 km.

47 OTHER INSTRUMENTATION↗