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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↗

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↗

Stochastic optimization of GeantV code by use of genetic algorithms

GeantV is a complex system based on the interaction of different modules needed for detector simulation, which include transport of particles in fields, physics models simulating their interactions with matter and a geometrical modeler library for describing the detector and locating the particles and computing the path length to the current volume boundary. The GeantV project is recasting the classical simulation approach to get maximum benefit from SIMD/MIMD computational architectures and highly massive parallel systems. This involves finding the appropriate balance between several aspects influencing computational performance (floating-point performance, usage of off-chip memory bandwidth, specification of cache hierarchy, etc.) and handling a large number of program parameters that have to be optimized to achieve the best simulation throughput. This optimization task can be treated as a black-box optimization problem, which requires searching the optimum set of parameters using only point-wise function evaluations. Here, the goal of this study is to provide a mechanism for optimizing complex systems (high energy physics particle transport simulations) with the help of genetic algorithms and evolution strategies as tuning procedures for massive parallel simulations. One of the described approaches is based on introducing a specific multivariate analysis operator that could be used in case of resource expensive or time consuming evaluations of fitness functions, in order to speed-up the convergence of the black-box optimization problem.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

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 ↗

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.↗

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↗

MCNP6 and DRiFT modeling efforts for the NEUANCE/DANCE detector array

This report seeks to study and benchmark code predictions against experimental data; determine parameters to match MCNP-simulated detector response functions to experimental stilbene measurements; add stilbene processing capabilities to DRiFT; and improve NEUANCE detector array modeling and analysis using new MCNP6 and DRiFT features.

47 OTHER INSTRUMENTATION↗

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↗

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↗

Development of a predictive capability of short-pulse laser-driven broadband x-ray radiography

High intensity, short-pulse laser interaction with a solid metal target produces broadband hard x-rays potentially for various applications of x-ray radiography. In this work, experimental benchmarking of numerical modelling for short-pulse laser-driven broadband x-ray radiography is presented. Angular dependent x-ray spectra are first calculated with a hybrid particle-in-cell code, Large Scale Plasma (LSP), using fast electron parameters inferred from an analysis of measured bremsstrahlung signals. Subsequently, a calculated x-ray spectrum in the direction of radiography is used in photon transport calculations using a Monte Carlo code, Particle and Heavy Ion Transport code System (PHITS), to simulate a radiographic image including a modelled 3D test object, an x-ray attenuation filter and an image plate detector. Simulated radiographic images are compared with measurements obtained in an experiment using a 50-TW Leopard short-pulse laser at the University of Nevada Reno. Results show that simulations reproduce the experimental images well for three different attenuation filters (plastic, aluminium, and brass), while 1D transmission profiles for the plastic and aluminium filters are quantitatively in good agreement. The modelling approach established in this work could be used as a predictive tool to simulate radiographic images of complex 3D solid objects at any arbitrary angular position or to optimize experimental components such as the source spectrum, x-ray attenuation filters and a detector type depending on a radiographic object without carrying out radiographic experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A neural network clustering algorithm for the ATLAS silicon pixel detector

A novel technique to identify and split clusters created by multiple charged particles in the ATLAS pixel detector using a set of artificial neural networks is presented. Such merged clusters are a common feature of tracks originating from highly energetic objects, such as jets. Neural networks are trained using Monte Carlo samples produced with a detailed detector simulation. This technique replaces the former clustering approach based on a connected component analysis and charge interpolation. The performance of the neural network splitting technique is quantified using data from proton-proton collisions at the LHC collected by the ATLAS detector in 2011 and from Monte Carlo simulations. This technique reduces the number of clusters shared between tracks in highly energetic jets by up to a factor of three. It also provides more precise position and error estimates of the clusters in both the transverse and longitudinal impact parameter resolution.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

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 ↗

Study of the material of the ATLAS inner detector for Run 2 of the LHC

The ATLAS inner detector comprises three different sub-detectors: the pixel detector, the silicon strip tracker, and the transition-radiation drift-tube tracker. The Insertable B-Layer, a new innermost pixel layer, was installed during the shutdown period in 2014, together with modifications to the layout of the cables and support structures of the existing pixel detector. The material in the inner detector is studied with several methods, using a low-luminosity √s=13 TeV pp collision sample corresponding to around 2.0 nb -1 collected in 2015 with the ATLAS experiment at the LHC. In this paper, the material within the innermost barrel region is studied using reconstructed hadronic interaction and photon conversion vertices. For the forward rapidity region, the material is probed by a measurement of the efficiency with which single tracks reconstructed from pixel detector hits alone can be extended with hits on the track in the strip layers. The results of these studies have been taken into account in an improved description of the material in the ATLAS inner detector simulation, resulting in a reduction in the uncertainties associated with the charged-particle reconstruction efficiency determined from simulation.

47 OTHER INSTRUMENTATION↗

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.↗

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.↗

End-to-End Physics Event Classification with CMS Open Data: Applying Image-Based Deep Learning to Detector Data for the Direct Classification of Collision Events at the LHC

This paper describes the construction of novel end-to-end image-based classifiers that directly leverage low-level simulated detector data to discriminate signal and background processes in pp collision events at the Large Hadron Collider at CERN. To better understand what end-to-end classifiers are capable of learning from the data and to address a number of associated challenges, we distinguish the decay of the standard model Higgs boson into two photons from its leading background sources using high-fidelity simulated CMS Open Data. We demonstrate the ability of end-to-end classifiers to learn from the angular distribution of the photons recorded as electromagnetic showers, their intrinsic shapes, and the energy of their constituent hits, even when the underlying particles are not fully resolved, delivering a clear advantage in such cases over purely kinematics-based classifiers.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Exploration of ion temperature profile measurements at JET using the upgraded neutron profile monitor

The neutron profile monitor (NPM), routinely used at the Joint European Torus for neutron emissivity profile measurements, consists of two fan-shaped arrays of collimators and each line of sight (LOS) is equipped with a NE213 liquid organic scintillator for simultaneous measurements of the 2.5 MeV and 14 MeV neutrons. A digital system developed in ENEA has replaced the analog acquisition electronics and now enables the NPM to perform spatially resolved neutron spectrometry by providing neutron pulse height spectra (PHS) for each LOS. However, the NPM was not originally designed as a spectrometer and, therefore, lacks several key features, such as detailed measurements of the detector response functions and the presence of detector stability monitors. We present a proof of principle of ion temperature profile measurements derived from the NPM PHS in high plasma current discharges using simulated detector response functions.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗