Francesco Armando Di Bello, Anton Charkin-Gorbulin, Kyle Cranmer et al.
A configurable calorimeter simulation for AI (COCOA) applications is presented, based on the Geant4 toolkit and interfaced with the Pythia event generator. This open-source project is aimed to support the development of machine learning algorithms in high energy physics that rely on realistic particle shower descriptions, such as reconstruction, fast simulation, and low-level analysis. Specifications such as the granularity and material of its nearly hermetic geometry are user-configurable. The tool is supplemented with simple event processing including topological clustering, jet algorithms, and a nearest-neighbors graph construction. Formatting is also provided to visualise events using the Phoenix event display software.
E. A. Huerta, Ben Blaiszik, L. Catherine Brinson et al.
A foundational set of findable, accessible, interoperable, and reusable (FAIR) principles were proposed in 2016 as prerequisites for proper data management and stewardship, with the goal of enabling the reusability of scholarly data. The principles were also meant to apply to other digital assets, at a high level, and over time, the FAIR guiding principles have been re-interpreted or extended to include the software, tools, algorithms, and workflows that produce data. FAIR principles are now being adapted in the context of AI models and datasets. Here, we present the perspectives, vision, and experiences of researchers from different countries, disciplines, and backgrounds who are leading the definition and adoption of FAIR principles in their communities of practice, and discuss outcomes that may result from pursuing and incentivizing FAIR AI research. The material for this report builds on the FAIR for AI Workshop held at Argonne National Laboratory on June 7, 2022.
Lukas Heinrich, Siddharth Mishra-Sharma, Chris Pollard et al.
When analyzing real-world data it is common to work with event ensembles, which comprise sets of observations that collectively constrain the parameters of an underlying model of interest. Such models often have a hierarchical structure, where "local" parameters impact individual events and "global" parameters influence the entire dataset. We introduce practical approaches for frequentist and Bayesian dataset-wide probabilistic inference in cases where the likelihood is intractable, but simulations can be realized via a hierarchical forward model. We construct neural estimators for the likelihood(-ratio) or posterior and show that explicitly accounting for the model's hierarchical structure can lead to significantly tighter parameter constraints. We ground our discussion using case studies from the physical sciences, focusing on examples from particle physics and cosmology.
We propose to apply several gradient estimation techniques to enable the differentiation of programs with discrete randomness in High Energy Physics. Such programs are common in High Energy Physics due to the presence of branching processes and clustering-based analysis. Thus differentiating such programs can open the way for gradient based optimization in the context of detector design optimization, simulator tuning, or data analysis and reconstruction optimization. We discuss several possible gradient estimation strategies, including the recent Stochastic AD method, and compare them in simplified detector design experiments. In doing so we develop, to the best of our knowledge, the first fully differentiable branching program.
The advent of deep learning has yielded powerful tools to automatically compute gradients of computations. This is because training a neural network equates to iteratively updating its parameters using gradient descent to find the minimum of a loss function. Deep learning is then a subset of a broader paradigm; a workflow with free parameters that is end-to-end optimisable, provided one can keep track of the gradients all the way through. This work introduces neos: an example implementation following this paradigm of a fully differentiable high-energy physics workflow, capable of optimising a learnable summary statistic with respect to the expected sensitivity of an analysis. Doing this results in an optimisation process that is aware of the modelling and treatment of systematic uncertainties.
We describe the outcome of a data challenge conducted as part of the Dark Machines Initiative and the Les Houches 2019 workshop on Physics at TeV colliders. The challenged aims at detecting signals of new physics at the LHC using unsupervised machine learning algorithms. First, we propose how an anomaly score could be implemented to define model-independent signal regions in LHC searches. We define and describe a large benchmark dataset, consisting of >1 Billion simulated LHC events corresponding to $10~\rm{fb}^{-1}$ of proton-proton collisions at a center-of-mass energy of 13 TeV. We then review a wide range of anomaly detection and density estimation algorithms, developed in the context of the data challenge, and we measure their performance in a set of realistic analysis environments. We draw a number of useful conclusions that will aid the development of unsupervised new physics searches during the third run of the LHC, and provide our benchmark dataset for future studies at https://www.phenoMLdata.org. Code to reproduce the analysis is provided at https://github.com/bostdiek/DarkMachines-UnsupervisedChallenge.
Annalena Kofler, Vincent Stimper, Mikhail Mikhasenko et al.
High-energy physics requires the generation of large numbers of simulated data samples from complex but analytically tractable distributions called matrix elements. Surrogate models, such as normalizing flows, are gaining popularity for this task due to their computational efficiency. We adopt an approach based on Flow Annealed importance sampling Bootstrap (FAB) that evaluates the differentiable target density during training and helps avoid the costly generation of training data in advance. We show that FAB reaches higher sampling efficiency with fewer target evaluations in high dimensions in comparison to other methods.
Lukas Heinrich, Benjamin Huth, Andreas Salzburger et al.
The application of Graph Neural Networks (GNN) in track reconstruction is a promising approach to cope with the challenges arising at the High-Luminosity upgrade of the Large Hadron Collider (HL-LHC). GNNs show good track-finding performance in high-multiplicity scenarios and are naturally parallelizable on heterogeneous compute architectures. Typical high-energy-physics detectors have high resolution in the innermost layers to support vertex reconstruction but lower resolution in the outer parts. GNNs mainly rely on 3D space-point information, which can cause reduced track-finding performance in the outer regions. In this contribution, we present a novel combination of GNN-based track finding with the classical Combinatorial Kalman Filter (CKF) algorithm to circumvent this issue: The GNN resolves the track candidates in the inner pixel region, where 3D space points can represent measurements very well. These candidates are then picked up by the CKF in the outer regions, where the CKF performs well even for 1D measurements. Using the ACTS infrastructure, we present a proof of concept based on truth tracking in the pixels as well as a dedicated GNN pipeline trained on $t\bar{t}$ events with pile-up 200 in the OpenDataDetector.
Recently, the benefit of heavily overparameterized models has been observed in machine learning tasks: models with enough capacity to easily cross the \emph{interpolation threshold} improve in generalization error compared to the classical bias-variance tradeoff regime. We demonstrate this behavior for the first time in particle physics data and explore when and where `double descent' appears and under which circumstances overparameterization results in a performance gain.
Tobias Golling, Lukas Heinrich, Michael Kagan et al.
We propose masked particle modeling (MPM) as a self-supervised method for learning generic, transferable, and reusable representations on unordered sets of inputs for use in high energy physics (HEP) scientific data. This work provides a novel scheme to perform masked modeling based pre-training to learn permutation invariant functions on sets. More generally, this work provides a step towards building large foundation models for HEP that can be generically pre-trained with self-supervised learning and later fine-tuned for a variety of down-stream tasks. In MPM, particles in a set are masked and the training objective is to recover their identity, as defined by a discretized token representation of a pre-trained vector quantized variational autoencoder. We study the efficacy of the method in samples of high energy jets at collider physics experiments, including studies on the impact of discretization, permutation invariance, and ordering. We also study the fine-tuning capability of the model, showing that it can be adapted to tasks such as supervised and weakly supervised jet classification, and that the model can transfer efficiently with small fine-tuning data sets to new classes and new data domains.
In this work we demonstrate that significant gains in performance and data efficiency can be achieved in High Energy Physics (HEP) by moving beyond the standard paradigm of sequential optimization or reconstruction and analysis components. We conceptually connect HEP reconstruction and analysis to modern machine learning workflows such as pretraining, finetuning, domain adaptation and high-dimensional embedding spaces and quantify the gains in the example usecase of searches of heavy resonances decaying via an intermediate di-Higgs system to four $b$-jets.
MadJax is a tool for generating and evaluating differentiable matrix elements of high energy scattering processes. As such, it is a step towards a differentiable programming paradigm in high energy physics that facilitates the incorporation of high energy physics domain knowledge, encoded in simulation software, into gradient based learning and optimization pipelines. MadJax comprises two components: (a) a plugin to the general purpose matrix element generator MadGraph that integrates matrix element and phase space sampling code with the JAX differentiable programming framework, and (b) a standalone wrapping API for accessing the matrix element code and its gradients, which are computed with automatic differentiation. The MadJax implementation and example applications of simulation based inference and normalizing flow based matrix element modeling, with capabilities enabled uniquely with differentiable matrix elements, are presented.
Atılım Güneş Baydin, Lukas Heinrich, Wahid Bhimji et al.
We present a novel probabilistic programming framework that couples directly to existing large-scale simulators through a cross-platform probabilistic execution protocol, which allows general-purpose inference engines to record and control random number draws within simulators in a language-agnostic way. The execution of existing simulators as probabilistic programs enables highly interpretable posterior inference in the structured model defined by the simulator code base. We demonstrate the technique in particle physics, on a scientifically accurate simulation of the tau lepton decay, which is a key ingredient in establishing the properties of the Higgs boson. Inference efficiency is achieved via inference compilation where a deep recurrent neural network is trained to parameterize proposal distributions and control the stochastic simulator in a sequential importance sampling scheme, at a fraction of the computational cost of a Markov chain Monte Carlo baseline.
Mario Lezcano Casado, Atilim Gunes Baydin, David Martinez Rubio et al.
We consider the problem of Bayesian inference in the family of probabilistic models implicitly defined by stochastic generative models of data. In scientific fields ranging from population biology to cosmology, low-level mechanistic components are composed to create complex generative models. These models lead to intractable likelihoods and are typically non-differentiable, which poses challenges for traditional approaches to inference. We extend previous work in "inference compilation", which combines universal probabilistic programming and deep learning methods, to large-scale scientific simulators, and introduce a C++ based probabilistic programming library called CPProb. We successfully use CPProb to interface with SHERPA, a large code-base used in particle physics. Here we describe the technical innovations realized and planned for this library.