FLEX: A Backbone for Diffusion-Based Modeling of Spatio-temporal Physical Systems

We introduce FLEX (FLow EXpert), a backbone architecture for generative modeling of spatio-temporal physical systems using diffusion models. FLEX operates in the residual space rather than on raw data, a modeling choice that we motivate theoretically, showing that it reduces the variance of the velocity field in the diffusion model, which helps stabilize training. FLEX integrates a latent Transformer into a U-Net with standard convolutional ResNet layers and incorporates a redesigned skip connection scheme. This hybrid design enables the model to capture both local spatial detail and long-range dependencies in latent space. To improve spatio-temporal conditioning, FLEX uses a task-specific encoder that processes auxiliary inputs such as coarse or past snapshots. Weak conditioning is applied to the shared encoder via skip connections to promote generalization, while strong conditioning is applied to the decoder through both skip and bottleneck features to ensure reconstruction fidelity. FLEX achieves accurate predictions for super-resolution and forecasting tasks using as few as two reverse diffusion steps. It also produces calibrated uncertainty estimates through sampling. Evaluations on high-resolution 2D turbulence data show that FLEX outperforms strong baselines and generalizes to out-of-distribution settings, including unseen Reynolds numbers, physical observables (e.g., fluid flow velocity fields), and boundary conditions.

Generative Unfolding with Distribution Mapping

Machine learning enables unbinned, highly-differential cross section measurements. A recent idea uses generative models to morph a starting simulation into the unfolded data. We show how to extend two morphing techniques, Schr\"odinger Bridges and Direct Diffusion, in order to ensure that the models learn the correct conditional probabilities. This brings distribution mapping to a similar level of accuracy as the state-of-the-art conditional generative unfolding methods. Numerical results are presented with a standard benchmark dataset of single jet substructure as well as for a new dataset describing a 22-dimensional phase space of Z + 2-jets.

CaloChallenge 2022: A Community Challenge for Fast Calorimeter Simulation

We present the results of the "Fast Calorimeter Simulation Challenge 2022" - the CaloChallenge. We study state-of-the-art generative models on four calorimeter shower datasets of increasing dimensionality, ranging from a few hundred voxels to a few tens of thousand voxels. The 31 individual submissions span a wide range of current popular generative architectures, including Variational AutoEncoders (VAEs), Generative Adversarial Networks (GANs), Normalizing Flows, Diffusion models, and models based on Conditional Flow Matching. We compare all submissions in terms of quality of generated calorimeter showers, as well as shower generation time and model size. To assess the quality we use a broad range of different metrics including differences in 1-dimensional histograms of observables, KPD/FPD scores, AUCs of binary classifiers, and the log-posterior of a multiclass classifier. The results of the CaloChallenge provide the most complete and comprehensive survey of cutting-edge approaches to calorimeter fast simulation to date. In addition, our work provides a uniquely detailed perspective on the important problem of how to evaluate generative models. As such, the results presented here should be applicable for other domains that use generative AI and require fast and faithful generation of samples in a large phase space.

Multidimensional Deconvolution with Profiling

In many experimental contexts, it is necessary to statistically remove the impact of instrumental effects in order to physically interpret measurements. This task has been extensively studied in particle physics, where the deconvolution task is called unfolding. A number of recent methods have shown how to perform high-dimensional, unbinned unfolding using machine learning. However, one of the assumptions in all of these methods is that the detector response is accurately modeled in the Monte Carlo simulation. In practice, the detector response depends on a number of nuisance parameters that can be constrained with data. We propose a new algorithm called Profile OmniFold (POF), which works in a similar iterative manner as the OmniFold (OF) algorithm while being able to simultaneously profile the nuisance parameters. We illustrate the method with a Gaussian example as a proof of concept highlighting its promising capabilities.

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.

The Landscape of Unfolding with Machine Learning

Recent innovations from machine learning allow for data unfolding, without binning and including correlations across many dimensions. We describe a set of known, upgraded, and new methods for ML-based unfolding. The performance of these approaches are evaluated on the same two datasets. We find that all techniques are capable of accurately reproducing the particle-level spectra across complex observables. Given that these approaches are conceptually diverse, they offer an exciting toolkit for a new class of measurements that can probe the Standard Model with an unprecedented level of detail and may enable sensitivity to new phenomena.

Improving Generative Model-based Unfolding with Schrödinger Bridges

Machine learning-based unfolding has enabled unbinned and high-dimensional differential cross section measurements. Two main approaches have emerged in this research area: one based on discriminative models and one based on generative models. The main advantage of discriminative models is that they learn a small correction to a starting simulation while generative models scale better to regions of phase space with little data. We propose to use Schroedinger Bridges and diffusion models to create SBUnfold, an unfolding approach that combines the strengths of both discriminative and generative models. The key feature of SBUnfold is that its generative model maps one set of events into another without having to go through a known probability density as is the case for normalizing flows and standard diffusion models. We show that SBUnfold achieves excellent performance compared to state of the art methods on a synthetic Z+jets dataset.

Comparison of Point Cloud and Image-based Models for Calorimeter Fast Simulation

Score based generative models are a new class of generative models that have been shown to accurately generate high dimensional calorimeter datasets. Recent advances in generative models have used images with 3D voxels to represent and model complex calorimeter showers. Point clouds, however, are likely a more natural representation of calorimeter showers, particularly in calorimeters with high granularity. Point clouds preserve all of the information of the original simulation, more naturally deal with sparse datasets, and can be implemented with more compact models and data files. In this work, two state-of-the-art score based models are trained on the same set of calorimeter simulation and directly compared.

High-dimensional and Permutation Invariant Anomaly Detection

Methods for anomaly detection of new physics processes are often limited to low-dimensional spaces due to the difficulty of learning high-dimensional probability densities. Particularly at the constituent level, incorporating desirable properties such as permutation invariance and variable-length inputs becomes difficult within popular density estimation methods. In this work, we introduce a permutation-invariant density estimator for particle physics data based on diffusion models, specifically designed to handle variable-length inputs. We demonstrate the efficacy of our methodology by utilizing the learned density as a permutation-invariant anomaly detection score, effectively identifying jets with low likelihood under the background-only hypothesis. To validate our density estimation method, we investigate the ratio of learned densities and compare to those obtained by a supervised classification algorithm.

Score-based Generative Models for Calorimeter Shower Simulation

Score-based generative models are a new class of generative algorithms that have been shown to produce realistic images even in high dimensional spaces, currently surpassing other state-of-the-art models for different benchmark categories and applications. In this work we introduce CaloScore, a score-based generative model for collider physics applied to calorimeter shower generation. Three different diffusion models are investigated using the Fast Calorimeter Simulation Challenge 2022 dataset. CaloScore is the first application of a score-based generative model in collider physics and is able to produce high-fidelity calorimeter images for all datasets, providing an alternative paradigm for calorimeter shower simulation.