Katia Matcheva

Roy T. Forestano, Marçal Comajoan Cara, Gopal Ramesh Dahale et al.

Machine learning algorithms are heavily relied on to understand the vast amounts of data from high-energy particle collisions at the CERN Large Hadron Collider (LHC). The data from such collision events can naturally be represented with graph structures. Therefore, deep geometric methods, such as graph neural networks (GNNs), have been leveraged for various data analysis tasks in high-energy physics. One typical task is jet tagging, where jets are viewed as point clouds with distinct features and edge connections between their constituent particles. The increasing size and complexity of the LHC particle datasets, as well as the computational models used for their analysis, greatly motivate the development of alternative fast and efficient computational paradigms such as quantum computation. In addition, to enhance the validity and robustness of deep networks, one can leverage the fundamental symmetries present in the data through the use of invariant inputs and equivariant layers. In this paper, we perform a fair and comprehensive comparison between classical graph neural networks (GNNs) and equivariant graph neural networks (EGNNs) and their quantum counterparts: quantum graph neural networks (QGNNs) and equivariant quantum graph neural networks (EQGNN). The four architectures were benchmarked on a binary classification task to classify the parton-level particle initiating the jet. Based on their AUC scores, the quantum networks were shown to outperform the classical networks. However, seeing the computational advantage of the quantum networks in practice may have to wait for the further development of quantum technology and its associated APIs.

Zhongtian Dong, Marçal Comajoan Cara, Gopal Ramesh Dahale et al.

This paper presents a comprehensive comparative analysis of the performance of Equivariant Quantum Neural Networks (EQNN) and Quantum Neural Networks (QNN), juxtaposed against their classical counterparts: Equivariant Neural Networks (ENN) and Deep Neural Networks (DNN). We evaluate the performance of each network with two toy examples for a binary classification task, focusing on model complexity (measured by the number of parameters) and the size of the training data set. Our results show that the $\mathbb{Z}_2\times \mathbb{Z}_2$ EQNN and the QNN provide superior performance for smaller parameter sets and modest training data samples.

Zhongtian Dong, Kyoungchul Kong, Konstantin T. Matchev et al.

We demonstrate the use of symbolic regression in deriving analytical formulas, which are needed at various stages of a typical experimental analysis in collider phenomenology. As a first application, we consider kinematic variables like the stransverse mass, $M_{T2}$, which are defined algorithmically through an optimization procedure and not in terms of an analytical formula. We then train a symbolic regression and obtain the correct analytical expressions for all known special cases of $M_{T2}$ in the literature. As a second application, we reproduce the correct analytical expression for a next-to-leading order (NLO) kinematic distribution from data, which is simulated with a NLO event generator. Finally, we derive analytical approximations for the NLO kinematic distributions after detector simulation, for which no known analytical formulas currently exist.

Alexander Roman, Marco Knipfer, Jogi Suda Neto et al.

Magic and entanglement are two measures that are widely used to characterize quantum resources. We study the interplay between magic and entanglement in two-qubit systems, focusing on the two extremes: maximal magic and minimal magic for a given level of entanglement. We quantify magic by the Rényi entropy of order 2, $M_2$, and entanglement by the concurrence $Δ$. We find that the Pareto frontier of maximal magic $M_2^{(max)}(Δ)$ is composed of three separate segments, while the boundary of minimal magic $M_2^{(min)}(Δ)$ is a single continuous line. We derive simple analytical formulas for all these four cases, and explicitly parametrize all distinct quantum states of maximal or minimal magic at a given level of entanglement.

Roy T. Forestano, Konstantin T. Matchev, Katia Matcheva et al.

We design a deep-learning algorithm for the discovery and identification of the continuous group of symmetries present in a labeled dataset. We use fully connected neural networks to model the symmetry transformations and the corresponding generators. We construct loss functions that ensure that the applied transformations are symmetries and that the corresponding set of generators forms a closed (sub)algebra. Our procedure is validated with several examples illustrating different types of conserved quantities preserved by symmetry. In the process of deriving the full set of symmetries, we analyze the complete subgroup structure of the rotation groups $SO(2)$, $SO(3)$, and $SO(4)$, and of the Lorentz group $SO(1,3)$. Other examples include squeeze mapping, piecewise discontinuous labels, and $SO(10)$, demonstrating that our method is completely general, with many possible applications in physics and data science. Our study also opens the door for using a machine learning approach in the mathematical study of Lie groups and their properties.

Roy T. Forestano, Konstantin T. Matchev, Katia Matcheva et al.

Recent work has used deep learning to derive symmetry transformations, which preserve conserved quantities, and to obtain the corresponding algebras of generators. In this letter, we extend this technique to derive sparse representations of arbitrary Lie algebras. We show that our method reproduces the canonical (sparse) representations of the generators of the Lorentz group, as well as the $U(n)$ and $SU(n)$ families of Lie groups. This approach is completely general and can be used to find the infinitesimal generators for any Lie group.

Roy T. Forestano, Konstantin T. Matchev, Katia Matcheva et al.

Recent work has applied supervised deep learning to derive continuous symmetry transformations that preserve the data labels and to obtain the corresponding algebras of symmetry generators. This letter introduces two improved algorithms that significantly speed up the discovery of these symmetry transformations. The new methods are demonstrated by deriving the complete set of generators for the unitary groups U(n) and the exceptional Lie groups $G_2$, $F_4$, and $E_6$. A third post-processing algorithm renders the found generators in sparse form. We benchmark the performance improvement of the new algorithms relative to the standard approach. Given the significant complexity of the exceptional Lie groups, our results demonstrate that this machine-learning method for discovering symmetries is completely general and can be applied to a wide variety of labeled datasets.

Roy T. Forestano, Konstantin T. Matchev, Katia Matcheva et al.

Deep learning was recently successfully used in deriving symmetry transformations that preserve important physics quantities. Being completely agnostic, these techniques postpone the identification of the discovered symmetries to a later stage. In this letter we propose methods for examining and identifying the group-theoretic structure of such machine-learned symmetries. We design loss functions which probe the subalgebra structure either during the deep learning stage of symmetry discovery or in a subsequent post-processing stage. We illustrate the new methods with examples from the U(n) Lie group family, obtaining the respective subalgebra decompositions. As an application to particle physics, we demonstrate the identification of the residual symmetries after the spontaneous breaking of non-Abelian gauge symmetries like SU(3) and SU(5) which are commonly used in model building.

Alexander Roman, Roy T. Forestano, Konstantin T. Matchev et al.

We develop a deep learning methodology for the simultaneous discovery of multiple nontrivial continuous symmetries across an entire labelled dataset. The symmetry transformations and the corresponding generators are modeled with fully connected neural networks trained with a specially constructed loss function ensuring the desired symmetry properties. The two new elements in this work are the use of a reduced-dimensionality latent space and the generalization to transformations invariant with respect to high-dimensional oracles. The method is demonstrated with several examples on the MNIST digit dataset.

Eyup B. Unlu, Roy T. Forestano, Konstantin T. Matchev et al.

We describe a machine-learning-based surrogate model for reproducing the Bayesian posterior distributions for exoplanet atmospheric parameters derived from transmission spectra of transiting planets with typical retrieval software such as TauRex. The model is trained on ground truth distributions for seven parameters: the planet radius, the atmospheric temperature, and the mixing ratios for five common absorbers: $H_2O$, $CH_4$, $NH_3$, $CO$ and $CO_2$. The model performance is enhanced by domain-inspired preprocessing of the features and the use of semi-supervised learning in order to leverage the large amount of unlabelled training data available. The model was among the winning solutions in the 2023 Ariel Machine Learning Data Challenge.

Konstantin T. Matchev, Katia Matcheva, Pierre Ramond et al.

The discovery process of building new theoretical physics models involves the dual aspect of both fitting to the existing experimental data and satisfying abstract theorists' criteria like beauty, naturalness, etc. We design loss functions for performing both of those tasks with machine learning techniques. We use the Yukawa quark sector as a toy example to demonstrate that the optimization of these loss functions results in true and beautiful models.

Roy T. Forestano, Konstantin T. Matchev, Katia Matcheva et al.

The next generation of telescopes will yield a substantial increase in the availability of high-resolution spectroscopic data for thousands of exoplanets. The sheer volume of data and number of planets to be analyzed greatly motivate the development of new, fast and efficient methods for flagging interesting planets for reobservation and detailed analysis. We advocate the application of machine learning (ML) techniques for anomaly (novelty) detection to exoplanet transit spectra, with the goal of identifying planets with unusual chemical composition and even searching for unknown biosignatures. We successfully demonstrate the feasibility of two popular anomaly detection methods (Local Outlier Factor and One Class Support Vector Machine) on a large public database of synthetic spectra. We consider several test cases, each with different levels of instrumental noise. In each case, we use ROC curves to quantify and compare the performance of the two ML techniques.

Emilie Panek, Alexander Roman, Gaurav Shukla et al.

The expansion of exoplanet observations has created a need for flexible, accessible, and user-friendly workflows. Transmission spectroscopy has become a key technique for probing atmospheric composition of transiting exoplanets. The analyses of these data require the combination of archival queries, literature search, the use of radiative transfer models, and Bayesian retrieval frameworks, each demanding specialized expertise. Modern large language models enable the coordinated execution of complex, multi-step tasks by AI agents with tool integration, structured prompts, and iterative reasoning. In this study we present ASTER, an Agentic Science Toolkit for Exoplanet Research. ASTER is an orchestration framework that brings LLM capability to the exoplanetary community by enabling LLM-driven interaction with integrated domain-specific tools, workflow planning and management, and support for common data analysis tasks. Currently ASTER incorporates tools for downloading planetary parameters and observational datasets from the NASA Exoplanet Archive, as well as the generation of transit spectra from the TauREx radiative transfer model, and the completion of Bayesian retrieval of planetary parameters with TauREx. Beyond tool integration, the agent assists users by proposing alternative modeling approaches, reporting potential issues and suggesting solutions, and interpretations. We demonstrate ASTER's workflow through a complete case study of WASP-39b, performing multiple retrievals using observational data available on the archive. The agent efficiently transitions between datasets, generates appropriate forward model spectra and performs retrievals. ASTER provides a unified platform for the characterization of exoplanet atmospheres. Ongoing development and community contributions will continue expanding ASTER's capabilities toward broader applications in exoplanet research.

Alexander Roman, Emilie Panek, Roy T. Forestano et al.

This study explores the application of autoencoder-based machine learning techniques for anomaly detection to identify exoplanet atmospheres with unconventional chemical signatures using a low-dimensional data representation. We use the Atmospheric Big Challenge (ABC) database, a publicly available dataset with over 100,000 simulated exoplanet spectra, to construct an anomaly detection scenario by defining CO2-rich atmospheres as anomalies and CO2-poor atmospheres as the normal class. We benchmarked four different anomaly detection strategies: Autoencoder Reconstruction Loss, One-Class Support Vector Machine (1 class-SVM), K-means Clustering, and Local Outlier Factor (LOF). Each method was evaluated in both the original spectral space and the autoencoder's latent space using Receiver Operating Characteristic (ROC) curves and Area Under the Curve (AUC) metrics. To test the performance of the different methods under realistic conditions, we introduced Gaussian noise levels ranging from 10 to 50 ppm. Our results indicate that anomaly detection is consistently more effective when performed within the latent space across all noise levels. Specifically, K-means clustering in the latent space emerged as a stable and high-performing method. We demonstrate that this anomaly detection approach is robust to noise levels up to 30 ppm (consistent with realistic space-based observations) and remains viable even at 50 ppm when leveraging latent space representations. On the other hand, the performance of the anomaly detection methods applied directly in the raw spectral space degrades significantly with increasing the level of noise. This suggests that autoencoder-driven dimensionality reduction offers a robust methodology for flagging chemically anomalous targets in large-scale surveys where exhaustive retrievals are computationally prohibitive.

Eyup B. Unlu, Marçal Comajoan Cara, Gopal Ramesh Dahale et al.

Models based on vision transformer architectures are considered state-of-the-art when it comes to image classification tasks. However, they require extensive computational resources both for training and deployment. The problem is exacerbated as the amount and complexity of the data increases. Quantum-based vision transformer models could potentially alleviate this issue by reducing the training and operating time while maintaining the same predictive power. Although current quantum computers are not yet able to perform high-dimensional tasks yet, they do offer one of the most efficient solutions for the future. In this work, we construct several variations of a quantum hybrid vision transformer for a classification problem in high energy physics (distinguishing photons and electrons in the electromagnetic calorimeter). We test them against classical vision transformer architectures. Our findings indicate that the hybrid models can achieve comparable performance to their classical analogues with a similar number of parameters.

Marçal Comajoan Cara, Gopal Ramesh Dahale, Zhongtian Dong et al.

We introduce a hybrid quantum-classical vision transformer architecture, notable for its integration of variational quantum circuits within both the attention mechanism and the multi-layer perceptrons. The research addresses the critical challenge of computational efficiency and resource constraints in analyzing data from the upcoming High Luminosity Large Hadron Collider, presenting the architecture as a potential solution. In particular, we evaluate our method by applying the model to multi-detector jet images from CMS Open Data. The goal is to distinguish quark-initiated from gluon-initiated jets. We successfully train the quantum model and evaluate it via numerical simulations. Using this approach, we achieve classification performance almost on par with the one obtained with the completely classical architecture, considering a similar number of parameters.

Alessandro Tesi, Gopal Ramesh Dahale, Sergei Gleyzer et al.

We present a novel hybrid quantum-classical vision transformer architecture incorporating quantum orthogonal neural networks (QONNs) to enhance performance and computational efficiency in high-energy physics applications. Building on advancements in quantum vision transformers, our approach addresses limitations of prior models by leveraging the inherent advantages of QONNs, including stability and efficient parameterization in high-dimensional spaces. We evaluate the proposed architecture using multi-detector jet images from CMS Open Data, focusing on the task of distinguishing quark-initiated from gluon-initiated jets. The results indicate that embedding quantum orthogonal transformations within the attention mechanism can provide robust performance while offering promising scalability for machine learning challenges associated with the upcoming High Luminosity Large Hadron Collider. This work highlights the potential of quantum-enhanced models to address the computational demands of next-generation particle physics experiments.

Mariia Baidachna, Rey Guadarrama, Gopal Ramesh Dahale et al.

Diffusion models have demonstrated remarkable success in image generation, but they are computationally intensive and time-consuming to train. In this paper, we introduce a novel diffusion model that benefits from quantum computing techniques in order to mitigate computational challenges and enhance generative performance within high energy physics data. The fully quantum diffusion model replaces Gaussian noise with random unitary matrices in the forward process and incorporates a variational quantum circuit within the U-Net in the denoising architecture. We run evaluations on the structurally complex quark and gluon jets dataset from the Large Hadron Collider. The results demonstrate that the fully quantum and hybrid models are competitive with a similar classical model for jet generation, highlighting the potential of using quantum techniques for machine learning problems.

Jogi Suda Neto, Roy T. Forestano, Sergei Gleyzer et al.

Discovering new phenomena at the Large Hadron Collider (LHC) involves the identification of rare signals over conventional backgrounds. Thus binary classification tasks are ubiquitous in analyses of the vast amounts of LHC data. We develop a Lie-Equivariant Quantum Graph Neural Network (Lie-EQGNN), a quantum model that is not only data efficient, but also has symmetry-preserving properties. Since Lorentz group equivariance has been shown to be beneficial for jet tagging, we build a Lorentz-equivariant quantum GNN for quark-gluon jet discrimination and show that its performance is on par with its classical state-of-the-art counterpart LorentzNet, making it a viable alternative to the conventional computing paradigm.

Roy T. Forestano, Konstantin T. Matchev, Katia Matcheva et al.

Standard Bayesian retrievals for exoplanet atmospheric parameters from transmission spectroscopy, while well understood and widely used, are generally computationally expensive. In the era of the JWST and other upcoming observatories, machine learning approaches have emerged as viable alternatives that are both efficient and robust. In this paper we present a systematic study of several existing machine learning regression techniques and compare their performance for retrieving exoplanet atmospheric parameters from transmission spectra. We benchmark the performance of the different algorithms on the accuracy, precision, and speed. The regression methods tested here include partial least squares (PLS), support vector machines (SVM), k nearest neighbors (KNN), decision trees (DT), random forests (RF), voting (VOTE), stacking (STACK), and extreme gradient boosting (XGB). We also investigate the impact of different preprocessing methods of the training data on the model performance. We quantify the model uncertainties across the entire dynamical range of planetary parameters. The best performing combination of ML model and preprocessing scheme is validated on a the case study of JWST observation of WASP-39b.

Konstantin T. Matchev, Katia Matcheva, Pierre Ramond et al.

Theoretical physicists describe nature by i) building a theory model and ii) determining the model parameters. The latter step involves the dual aspect of both fitting to the existing experimental data and satisfying abstract criteria like beauty, naturalness, etc. We use the Yukawa quark sector as a toy example to demonstrate how both of those tasks can be accomplished with machine learning techniques. We propose loss functions whose minimization results in true models that are also beautiful as measured by three different criteria - uniformity, sparsity, or symmetry.

Konstantin T. Matchev, Katia Matcheva, Alexander Roman

Transit spectroscopy is a powerful tool to decode the chemical composition of the atmospheres of extrasolar planets. In this paper we focus on unsupervised techniques for analyzing spectral data from transiting exoplanets. We demonstrate methods for i) cleaning and validating the data, ii) initial exploratory data analysis based on summary statistics (estimates of location and variability), iii) exploring and quantifying the existing correlations in the data, iv) pre-processing and linearly transforming the data to its principal components, v) dimensionality reduction and manifold learning, vi) clustering and anomaly detection, vii) visualization and interpretation of the data. To illustrate the proposed unsupervised methodology, we use a well-known public benchmark data set of synthetic transit spectra. We show that there is a high degree of correlation in the spectral data, which calls for appropriate low-dimensional representations. We explore a number of different techniques for such dimensionality reduction and identify several suitable options in terms of summary statistics, principal components, etc. We uncover interesting structures in the principal component basis, namely, well-defined branches corresponding to different chemical regimes of the underlying atmospheres. We demonstrate that those branches can be successfully recovered with a K-means clustering algorithm in fully unsupervised fashion. We advocate for a three-dimensional representation of the spectroscopic data in terms of the first three principal components, in order to reveal the existing structure in the data and quickly characterize the chemical class of a planet.

Konstantin T. Matchev, Katia Matcheva, Alexander Roman

The physical characteristics and atmospheric chemical composition of newly discovered exoplanets are often inferred from their transit spectra which are obtained from complex numerical models of radiative transfer. Alternatively, simple analytical expressions provide insightful physical intuition into the relevant atmospheric processes. The deep learning revolution has opened the door for deriving such analytical results directly with a computer algorithm fitting to the data. As a proof of concept, we successfully demonstrate the use of symbolic regression on synthetic data for the transit radii of generic hot Jupiter exoplanets to derive a corresponding analytical formula. As a preprocessing step, we use dimensional analysis to identify the relevant dimensionless combinations of variables and reduce the number of independent inputs, which improves the performance of the symbolic regression. The dimensional analysis also allowed us to mathematically derive and properly parametrize the most general family of degeneracies among the input atmospheric parameters which affect the characterization of an exoplanet atmosphere through transit spectroscopy.