Marco Letizia

Andrea Coccaro, Marco Letizia, Humberto Reyes-Gonzalez et al.

Normalizing flows have emerged as a powerful brand of generative models, as they not only allow for efficient sampling of complicated target distributions but also deliver density estimation by construction. We propose here an in-depth comparison of coupling and autoregressive flows, both based on symmetric (affine) and non-symmetric (rational quadratic spline) bijectors, considering four different architectures: real-valued non-Volume preserving (RealNVP), masked autoregressive flow (MAF), coupling rational quadratic spline (C-RQS), and autoregressive rational quadratic spline (A-RQS). We focus on a set of multimodal target distributions of increasing dimensionality ranging from 4 to 400. The performances were compared by means of different test statistics for two-sample tests, built from known distance measures: the sliced Wasserstein distance, the dimension-averaged one-dimensional Kolmogorov--Smirnov test, and the Frobenius norm of the difference between correlation matrices. Furthermore, we included estimations of the variance of both the metrics and the trained models. Our results indicate that the A-RQS algorithm stands out both in terms of accuracy and training speed. Nonetheless, all the algorithms are generally able, without too much fine-tuning, to learn complicated distributions with limited training data and in a reasonable time of the order of hours on a Tesla A40 GPU. The only exception is the C-RQS, which takes significantly longer to train, does not always provide good accuracy, and becomes unstable for large dimensionalities. All algorithms were implemented using \textsc{TensorFlow2} and \textsc{TensorFlow Probability} and have been made available on \href{https://github.com/NF4HEP/NormalizingFlowsHD}{GitHub}.

Marco Letizia, Gianvito Losapio, Marco Rando et al.

We present a machine learning approach for model-independent new physics searches. The corresponding algorithm is powered by recent large-scale implementations of kernel methods, nonparametric learning algorithms that can approximate any continuous function given enough data. Based on the original proposal by D'Agnolo and Wulzer (arXiv:1806.02350), the model evaluates the compatibility between experimental data and a reference model, by implementing a hypothesis testing procedure based on the likelihood ratio. Model-independence is enforced by avoiding any prior assumption about the presence or shape of new physics components in the measurements. We show that our approach has dramatic advantages compared to neural network implementations in terms of training times and computational resources, while maintaining comparable performances. In particular, we conduct our tests on higher dimensional datasets, a step forward with respect to previous studies.

Gaia Grosso, Nicolò Lai, Marco Letizia et al.

We here propose a machine learning approach for monitoring particle detectors in real-time. The goal is to assess the compatibility of incoming experimental data with a reference dataset, characterising the data behaviour under normal circumstances, via a likelihood-ratio hypothesis test. The model is based on a modern implementation of kernel methods, nonparametric algorithms that can learn any continuous function given enough data. The resulting approach is efficient and agnostic to the type of anomaly that may be present in the data. Our study demonstrates the effectiveness of this strategy on multivariate data from drift tube chamber muon detectors.

Paolo Didier Alfano, Marco Rando, Marco Letizia et al.

Monitoring plankton populations in situ is fundamental to preserve the aquatic ecosystem. Plankton microorganisms are in fact susceptible of minor environmental perturbations, that can reflect into consequent morphological and dynamical modifications. Nowadays, the availability of advanced automatic or semi-automatic acquisition systems has been allowing the production of an increasingly large amount of plankton image data. The adoption of machine learning algorithms to classify such data may be affected by the significant cost of manual annotation, due to both the huge quantity of acquired data and the numerosity of plankton species. To address these challenges, we propose an efficient unsupervised learning pipeline to provide accurate classification of plankton microorganisms. We build a set of image descriptors exploiting a two-step procedure. First, a Variational Autoencoder (VAE) is trained on features extracted by a pre-trained neural network. We then use the learnt latent space as image descriptor for clustering. We compare our method with state-of-the-art unsupervised approaches, where a set of pre-defined hand-crafted features is used for clustering of plankton images. The proposed pipeline outperforms the benchmark algorithms for all the plankton datasets included in our analysis, providing better image embedding properties.

Jesse C. Cresswell, Brendan Leigh Ross, Gabriel Loaiza-Ganem et al.

Precision measurements and new physics searches at the Large Hadron Collider require efficient simulations of particle propagation and interactions within the detectors. The most computationally expensive simulations involve calorimeter showers. Advances in deep generative modelling - particularly in the realm of high-dimensional data - have opened the possibility of generating realistic calorimeter showers orders of magnitude more quickly than physics-based simulation. However, the high-dimensional representation of showers belies the relative simplicity and structure of the underlying physical laws. This phenomenon is yet another example of the manifold hypothesis from machine learning, which states that high-dimensional data is supported on low-dimensional manifolds. We thus propose modelling calorimeter showers first by learning their manifold structure, and then estimating the density of data across this manifold. Learning manifold structure reduces the dimensionality of the data, which enables fast training and generation when compared with competing methods.

Gaia Grosso, Marco Letizia

In this work, we address the question of how to enhance signal-agnostic searches by leveraging multiple testing strategies. Specifically, we consider hypothesis tests relying on machine learning, where model selection can introduce a bias towards specific families of new physics signals. We show that it is beneficial to combine different tests, characterised by distinct choices of hyperparameters, and that performances comparable to the best available test are generally achieved while providing a more uniform response to various types of anomalies. Focusing on the New Physics Learning Machine, a methodology to perform a signal-agnostic likelihood-ratio test, we explore a number of approaches to multiple testing, such as combining p-values and aggregating test statistics.

Pietro Cappelli, Gaia Grosso, Marco Letizia et al.

Generative models are increasingly central to scientific workflows, yet their systematic use and interpretation require a proper understanding of their limitations through rigorous validation. Classic approaches struggle with scalability, statistical power, or interpretability when applied to high-dimensional data, making it difficult to certify the reliability of these models in realistic, high-dimensional scientific settings. Here, we propose the use of the New Physics Learning Machine (NPLM), a learning based approach to goodness-of-fit testing inspired by the Neyman-Pearson construction, to test generative networks trained on high-dimensional scientific data. We demonstrate the performance of NPLM for validation in two benchmark cases: generative models trained on mixtures of Gaussian models with increasing dimensionality, and a public end-to-end generator for the Large Hadron Collider called FlashSim, trained on jet data, typical in the field of high-energy physics. We demonstrate that the NPLM can serve as a powerful validation method while also providing a means to diagnose sub-optimally modeled regions of the data.

Samuele Grossi, Marco Letizia, Riccardo Torre

We propose a robust methodology to evaluate the performance and computational efficiency of non-parametric two-sample tests, specifically designed for high-dimensional generative models in scientific applications such as in particle physics. The study focuses on tests built from univariate integral probability measures: the sliced Wasserstein distance and the mean of the Kolmogorov-Smirnov statistics, already discussed in the literature, and the novel sliced Kolmogorov-Smirnov statistic. These metrics can be evaluated in parallel, allowing for fast and reliable estimates of their distribution under the null hypothesis. We also compare these metrics with the recently proposed unbiased Fréchet Gaussian Distance and the unbiased quadratic Maximum Mean Discrepancy, computed with a quartic polynomial kernel. We evaluate the proposed tests on various distributions, focusing on their sensitivity to deformations parameterized by a single parameter $ε$. Our experiments include correlated Gaussians and mixtures of Gaussians in 5, 20, and 100 dimensions, and a particle physics dataset of gluon jets from the JetNet dataset, considering both jet- and particle-level features. Our results demonstrate that one-dimensional-based tests provide a level of sensitivity comparable to other multivariate metrics, but with significantly lower computational cost, making them ideal for evaluating generative models in high-dimensional settings. This methodology offers an efficient, standardized tool for model comparison and can serve as a benchmark for more advanced tests, including machine-learning-based approaches.

Claudius Krause, Michele Faucci Giannelli, Gregor Kasieczka et al.

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.

Antoine Chatalic, Marco Letizia, Nicolas Schreuder et al.

Two-sample hypothesis testing-determining whether two sets of data are drawn from the same distribution-is a fundamental problem in statistics and machine learning with broad scientific applications. In the context of nonparametric testing, maximum mean discrepancy (MMD) has gained popularity as a test statistic due to its flexibility and strong theoretical foundations. However, its use in large-scale scenarios is plagued by high computational costs. In this work, we use a Nyström approximation of the MMD to design a computationally efficient and practical testing algorithm while preserving statistical guarantees. Our main result is a finite-sample bound on the power of the proposed test for distributions that are sufficiently separated with respect to the MMD. The derived separation rate matches the known minimax optimal rate in this setting. We support our findings with a series of numerical experiments, emphasizing applicability to realistic scientific data.

Samuele Grossi, Marco Letizia, Riccardo Torre

The rise of generative models for scientific research calls for the development of new methods to evaluate their fidelity. A natural framework for addressing this problem is two-sample hypothesis testing, namely the task of determining whether two data sets are drawn from the same distribution. In large-scale and high-dimensional regimes, machine learning offers a set of tools to push beyond the limitations of standard statistical techniques. In this work, we put this claim to the test by comparing a recent proposal from the high-energy physics literature, the New Physics Learning Machine, to perform a classification-based two-sample test against a number of alternative approaches, following the framework presented in Grossi et al. (2025). We highlight the efficiency tradeoffs of the method and the computational costs that come from adopting learning-based approaches. Finally, we discuss the advantages of the different methods for different use cases.