Andrey Ustyuzhanin

Sergei Popov, Mikhail Lazarev, Vladislav Belavin et al.

There are many problems in physics, biology, and other natural sciences in which symbolic regression can provide valuable insights and discover new laws of nature. A widespread Deep Neural Networks do not provide interpretable solutions. Meanwhile, symbolic expressions give us a clear relation between observations and the target variable. However, at the moment, there is no dominant solution for the symbolic regression task, and we aim to reduce this gap with our algorithm. In this work, we propose a novel deep learning framework for symbolic expression generation via variational autoencoder (VAE). In a nutshell, we suggest using a VAE to generate mathematical expressions, and our training strategy forces generated formulas to fit a given dataset. Our framework allows encoding apriori knowledge of the formulas into fast-check predicates that speed up the optimization process. We compare our method to modern symbolic regression benchmarks and show that our method outperforms the competitors under noisy conditions. The recovery rate of SEGVAE is 65% on the Ngyuen dataset with a noise level of 10%, which is better than the previously reported SOTA by 20%. We demonstrate that this value depends on the dataset and can be even higher.

Stephen G. Dale, Nikita Kazeev, Alastair J. A. Price et al.

Artificial intelligence and machine learning are reshaping how we approach scientific discovery, not by replacing established methods but by extending what researchers can probe, predict, and design. In this roadmap we provide a forward-looking view of AI-enabled science across biology, chemistry, climate science, mathematics, materials science, physics, self-driving laboratories and unconventional computing. Several shared themes emerge: the need for diverse and trustworthy data, transferable electronic-structure and interatomic models, AI systems integrated into end-to-end scientific workflows that connect simulations to experiments and generative systems grounded in synthesisability rather than purely idealised phases. Across domains, we highlight how large foundation models, active learning and self-driving laboratories can close loops between prediction and validation while maintaining reproducibility and physical interpretability. Taken together, these perspectives outline where AI-enabled science stands today, identify bottlenecks in data, methods and infrastructure, and chart concrete directions for building AI systems that are not only more powerful but also more transparent and capable of accelerating discovery in complex real-world environments.

Mikhail Lazarev, Andrey Ustyuzhanin

Machine learning models have become firmly established across all scientific fields. Extracting features from data and making inferences based on them with neural network models often yields high accuracy; however, this approach has several drawbacks. Symbolic regression is a powerful technique for discovering analytical equations that describe data, providing interpretable and generalizable models capable of predicting unseen data. Symbolic regression methods have gained new momentum with the advancement of neural network technologies and offer several advantages, the main one being the interpretability of results. In this work, we examined the application of the deep symbolic regression algorithm SEGVAE to determine the properties of two-dimensional materials with defects. Comparing the results with state-of-the-art graph neural network-based methods shows comparable or, in some cases, even identical outcomes. We also discuss the applicability of this class of methods in natural sciences.

Nikita Kazeev, Wei Nong, Ignat Romanov et al.

Crystal symmetry plays a fundamental role in determining its physical, chemical, and electronic properties such as electrical and thermal conductivity, optical and polarization behavior, and mechanical strength. Almost all known crystalline materials have internal symmetry. However, this is often inadequately addressed by existing generative models, making the consistent generation of stable and symmetrically valid crystal structures a significant challenge. We introduce WyFormer, a generative model that directly tackles this by formally conditioning on space group symmetry. It achieves this by using Wyckoff positions as the basis for an elegant, compressed, and discrete structure representation. To model the distribution, we develop a permutation-invariant autoregressive model based on the Transformer encoder and an absence of positional encoding. Extensive experimentation demonstrates WyFormer's compelling combination of attributes: it achieves best-in-class symmetry-conditioned generation, incorporates a physics-motivated inductive bias, produces structures with competitive stability, predicts material properties with competitive accuracy even without atomic coordinates, and exhibits unparalleled inference speed.

Artem Maevskiy, Alexandra Carvalho, Emil Sataev et al.

Discovering new superionic materials is essential for advancing solid-state batteries, which offer improved energy density and safety compared to the traditional lithium-ion batteries with liquid electrolytes. Conventional computational methods for identifying such materials are resource-intensive and not easily scalable. Recently, universal interatomic potential models have been developed using equivariant graph neural networks. These models are trained on extensive datasets of first-principles force and energy calculations. One can achieve significant computational advantages by leveraging them as the foundation for traditional methods of assessing the ionic conductivity, such as molecular dynamics or nudged elastic band techniques. However, the generalization error from model inference on diverse atomic structures arising in such calculations can compromise the reliability of the results. In this work, we propose an approach for the quick and reliable screening of ionic conductors through the analysis of a universal interatomic potential. Our method incorporates a set of heuristic structure descriptors that effectively employ the rich knowledge of the underlying model while requiring minimal generalization capabilities. Using our descriptors, we rank lithium-containing materials in the Materials Project database according to their expected ionic conductivity. Eight out of the ten highest-ranked materials are confirmed to be superionic at room temperature in first-principles calculations. Notably, our method achieves a speed-up factor of approximately 50 compared to molecular dynamics driven by a machine-learning potential, and is at least 3,000 times faster compared to first-principles molecular dynamics.

Andrey Ustyuzhanin, Harald Carlens

The ecosystem of artificial intelligence competitions is a diverse and multifaceted landscape, encompassing a variety of platforms that each host numerous competitions annually, alongside a plethora of specialized websites dedicated to singular contests. These platforms adeptly manage the overarching administrative responsibilities inherent in orchestrating competitions, thus affording organizers the liberty to allocate greater attention to other facets of their contests. Notably, these platforms exhibit considerable diversity in their operational functionalities, economic models, and community dynamics. This chapter conducts an extensive review of the foremost services in this realm and elucidates several alternative methodologies that facilitate the independent hosting of such challenges. Keywords: competition platform, challenge hosting services, comparison.

Sabrina Amrouche, Laurent Basara, Paolo Calafiura et al.

This paper reports on the second "Throughput" phase of the Tracking Machine Learning (TrackML) challenge on the Codalab platform. As in the first "Accuracy" phase, the participants had to solve a difficult experimental problem linked to tracking accurately the trajectory of particles as e.g. created at the Large Hadron Collider (LHC): given O($10^5$) points, the participants had to connect them into O($10^4$) individual groups that represent the particle trajectories which are approximated helical. While in the first phase only the accuracy mattered, the goal of this second phase was a compromise between the accuracy and the speed of inference. Both were measured on the Codalab platform where the participants had to upload their software. The best three participants had solutions with good accuracy and speed an order of magnitude faster than the state of the art when the challenge was designed. Although the core algorithms were less diverse than in the first phase, a diversity of techniques have been used and are described in this paper. The performance of the algorithms are analysed in depth and lessons derived.

Vladislav Belavin, Ekaterina Trofimova, Andrey Ustyuzhanin

We introduce a first-ever algorithm for the reconstruction of multiple showers from the data collected with electromagnetic (EM) sampling calorimeters. Such detectors are widely used in High Energy Physics to measure the energy and kinematics of in-going particles. In this work, we consider the case when many electrons pass through an Emulsion Cloud Chamber (ECC) brick, initiating electron-induced electromagnetic showers, which can be the case with long exposure times or large input particle flux. For example, SHiP experiment is planning to use emulsion detectors for dark matter search and neutrino physics investigation. The expected full flux of SHiP experiment is about 10^20 particles over five years. To reduce the cost of the experiment associated with the replacement of the ECC brick and off-line data taking (emulsion scanning), it is decided to increase exposure time. Thus, we expect to observe a lot of overlapping showers, which turn EM showers reconstruction into a challenging point cloud segmentation problem. Our reconstruction pipeline consists of a Graph Neural Network that predicts an adjacency matrix and a clustering algorithm. We propose a new layer type (EmulsionConv) that takes into account geometrical properties of shower development in ECC brick. For the clustering of overlapping showers, we use a modified hierarchical density-based clustering algorithm. Our method does not use any prior information about the incoming particles and identifies up to 87% of electromagnetic showers in emulsion detectors. The main test bench for the algorithm for reconstructing electromagnetic showers is going to be SND@LHC.

Kenenbek Arzymatov, Mikhail Hushchyn, Andrey Sapronov et al.

Modern large-scale data-farms consist of hundreds of thousands of storage devices that span distributed infrastructure. Devices used in modern data centers (such as controllers, links, SSD- and HDD-disks) can fail due to hardware as well as software problems. Such failures or anomalies can be detected by monitoring the activity of components using machine learning techniques. In order to use these techniques, researchers need plenty of historical data of devices in normal and failure mode for training algorithms. In this work, we challenge two problems: 1) lack of storage data in the methods above by creating a simulator and 2) applying existing online algorithms that can faster detect a failure occurred in one of the components. We created a Go-based (golang) package for simulating the behavior of modern storage infrastructure. The software is based on the discrete-event modeling paradigm and captures the structure and dynamics of high-level storage system building blocks. The package's flexible structure allows us to create a model of a real-world storage system with a configurable number of components. The primary area of interest is exploring the storage machine's behavior under stress testing or exploitation in the medium- or long-term for observing failures of its components. To discover failures in the time series distribution generated by the simulator, we modified a change point detection algorithm that works in online mode. The goal of the change-point detection is to discover differences in time series distribution. This work describes an approach for failure detection in time series data based on direct density ratio estimation via binary classifiers.

Mariia Drozdova, Anton Broilovskiy, Andrey Ustyuzhanin et al.

Astrophysical images in the GeV band are challenging to analyze due to the strong contribution of the background and foreground astrophysical diffuse emission and relatively broad point spread function of modern space-based instruments. In certain cases, even finding of point sources on the image becomes a non-trivial task. We present a method for point sources extraction using a convolution neural network (CNN) trained on our own artificial data set which imitates images from the Fermi Large Area Telescope. These images are raw count photon maps of 10x10 degrees covering energies from 1 to 10 GeV. We compare different CNN architectures that demonstrate accuracy increase by ~15% and reduces the inference time by at least the factor of 4 accuracy improvement with respect to a similar state of the art models.

Sergey Shirobokov, Vladislav Belavin, Michael Kagan et al.

We propose a novel method for gradient-based optimization of black-box simulators using differentiable local surrogate models. In fields such as physics and engineering, many processes are modeled with non-differentiable simulators with intractable likelihoods. Optimization of these forward models is particularly challenging, especially when the simulator is stochastic. To address such cases, we introduce the use of deep generative models to iteratively approximate the simulator in local neighborhoods of the parameter space. We demonstrate that these local surrogates can be used to approximate the gradient of the simulator, and thus enable gradient-based optimization of simulator parameters. In cases where the dependence of the simulator on the parameter space is constrained to a low dimensional submanifold, we observe that our method attains minima faster than baseline methods, including Bayesian optimization, numerical optimization, and approaches using score function gradient estimators.

Mikhail Hushchyn, Andrey Ustyuzhanin

The goal of the change-point detection is to discover changes of time series distribution. One of the state of the art approaches of the change-point detection are based on direct density ratio estimation. In this work we show how existing algorithms can be generalized using various binary classification and regression models. In particular, we show that the Gradient Boosting over Decision Trees and Neural Networks can be used for this purpose. The algorithms are tested on several synthetic and real-world datasets. The results show that the proposed methods outperform classical RuLSIF algorithm. Discussion of cases where the proposed algorithms have advantages over existing methods are also provided.

Artem Ryzhikov, Maxim Borisyak, Andrey Ustyuzhanin et al.

Anomaly detection is a challenging task that frequently arises in practically all areas of industry and science, from fraud detection and data quality monitoring to finding rare cases of diseases and searching for new physics. Most of the conventional approaches to anomaly detection, such as one-class SVM and Robust Auto-Encoder, are one-class classification methods, i.e. focus on separating normal data from the rest of the space. Such methods are based on the assumption of separability of normal and anomalous classes, and subsequently do not take into account any available samples of anomalies. Nonetheless, in practical settings, some anomalous samples are often available; however, usually in amounts far lower than required for a balanced classification task, and the separability assumption might not always hold. This leads to an important task -- incorporating known anomalous samples into training procedures of anomaly detection models. In this work, we propose a novel model-agnostic training procedure to address this task. We reformulate one-class classification as a binary classification problem with normal data being distinguished from pseudo-anomalous samples. The pseudo-anomalous samples are drawn from low-density regions of a normalizing flow model by feeding tails of the latent distribution into the model. Such an approach allows to easily include known anomalies into the training process of an arbitrary classifier. We demonstrate that our approach shows comparable performance on one-class problems, and, most importantly, achieves comparable or superior results on tasks with variable amounts of known anomalies.

Maxim Borisyak, Tatiana Gaintseva, Andrey Ustyuzhanin

Adversarial Optimization (AO) provides a reliable, practical way to match two implicitly defined distributions, one of which is usually represented by a sample of real data, and the other is defined by a generator. Typically, AO involves training of a high-capacity model on each step of the optimization. In this work, we consider computationally heavy generators, for which training of high-capacity models is associated with substantial computational costs. To address this problem, we introduce a novel family of divergences, which varies the capacity of the underlying model, and allows for a significant acceleration with respect to the number of samples drawn from the generator. We demonstrate the performance of the proposed divergences on several tasks, including tuning parameters of a physics simulator, namely, Pythia event generator.

Maxim Borisyak, Artem Ryzhikov, Andrey Ustyuzhanin et al.

Anomaly detection is not an easy problem since distribution of anomalous samples is unknown a priori. We explore a novel method that gives a trade-off possibility between one-class and two-class approaches, and leads to a better performance on anomaly detection problems with small or non-representative anomalous samples. The method is evaluated using several data sets and compared to a set of conventional one-class and two-class approaches.

Artem Maevskiy, Denis Derkach, Nikita Kazeev et al.

The increasing luminosities of future Large Hadron Collider runs and next generation of collider experiments will require an unprecedented amount of simulated events to be produced. Such large scale productions are extremely demanding in terms of computing resources. Thus new approaches to event generation and simulation of detector responses are needed. In LHCb, the accurate simulation of Cherenkov detectors takes a sizeable fraction of CPU time. An alternative approach is described here, when one generates high-level reconstructed observables using a generative neural network to bypass low level details. This network is trained to reproduce the particle species likelihood function values based on the track kinematic parameters and detector occupancy. The fast simulation is trained using real data samples collected by LHCb during run 2. We demonstrate that this approach provides high-fidelity results.

Denis Derkach, Nikita Kazeev, Fedor Ratnikov et al.

We propose a way to simulate Cherenkov detector response using a generative adversarial neural network to bypass low-level details. This network is trained to reproduce high level features of the simulated detector events based on input observables of incident particles. This allows the dramatic increase of simulation speed. We demonstrate that this approach provides simulation precision which is consistent with the baseline and discuss possible implications of these results.

Leonid Gremyachikh, Dmitrii Dubov, Nikita Kazeev et al.

The number of space objects will grow several times in a few years due to the planned launches of constellations of thousands microsatellites. It leads to a significant increase in the threat of satellite collisions. Spacecraft must undertake collision avoidance maneuvers to mitigate the risk. According to publicly available information, conjunction events are now manually handled by operators on the Earth. The manual maneuver planning requires qualified personnel and will be impractical for constellations of thousands satellites. In this paper we propose a new modular autonomous collision avoidance system called "Space Navigator". It is based on a novel maneuver optimization approach that combines domain knowledge with Reinforcement Learning methods.

Viktoria Chekalina, Elena Orlova, Fedor Ratnikov et al.

Simulation is one of the key components in high energy physics. Historically it relies on the Monte Carlo methods which require a tremendous amount of computation resources. These methods may have difficulties with the expected High Luminosity Large Hadron Collider (HL LHC) need, so the experiment is in urgent need of new fast simulation techniques. We introduce a new Deep Learning framework based on Generative Adversarial Networks which can be faster than traditional simulation methods by 5 order of magnitude with reasonable simulation accuracy. This approach will allow physicists to produce a big enough amount of simulated data needed by the next HL LHC experiments using limited computing resources.

Kim Albertsson, Piero Altoe, Dustin Anderson et al.

Machine learning has been applied to several problems in particle physics research, beginning with applications to high-level physics analysis in the 1990s and 2000s, followed by an explosion of applications in particle and event identification and reconstruction in the 2010s. In this document we discuss promising future research and development areas for machine learning in particle physics. We detail a roadmap for their implementation, software and hardware resource requirements, collaborative initiatives with the data science community, academia and industry, and training the particle physics community in data science. The main objective of the document is to connect and motivate these areas of research and development with the physics drivers of the High-Luminosity Large Hadron Collider and future neutrino experiments and identify the resource needs for their implementation. Additionally we identify areas where collaboration with external communities will be of great benefit.

Maxim Borisyak, Andrey Ustyuzhanin, Denis Derkach et al.

High-energy physics experiments rely on reconstruction of the trajectories of particles produced at the interaction point. This is a challenging task, especially in the high track multiplicity environment generated by p-p collisions at the LHC energies. A typical event includes hundreds of signal examples (interesting decays) and a significant amount of noise (uninteresting examples). This work describes a modification of the Artificial Retina algorithm for fast track finding: numerical optimization methods were adopted for fast local track search. This approach allows for considerable reduction of the total computational time per event. Test results on simplified simulated model of LHCb VELO (VErtex LOcator) detector are presented. Also this approach is well-suited for implementation of paralleled computations as GPGPU which look very attractive in the context of upcoming detector upgrades.

Maxim Borisyak, Fedor Ratnikov, Denis Derkach et al.

Daily operation of a large-scale experiment is a challenging task, particularly from perspectives of routine monitoring of quality for data being taken. We describe an approach that uses Machine Learning for the automated system to monitor data quality, which is based on partial use of data qualified manually by detector experts. The system automatically classifies marginal cases: both of good an bad data, and use human expert decision to classify remaining "grey area" cases. This study uses collision data collected by the CMS experiment at LHC in 2010. We demonstrate that proposed workflow is able to automatically process at least 20\% of samples without noticeable degradation of the result.

Maxim Borisyak, Michail Usvyatsov, Michael Mulhearn et al.

The CRAYFIS experiment proposes to use privately owned mobile phones as a ground detector array for Ultra High Energy Cosmic Rays. Upon interacting with Earth's atmosphere, these events produce extensive particle showers which can be detected by cameras on mobile phones. A typical shower contains minimally-ionizing particles such as muons. As these particles interact with CMOS image sensors, they may leave tracks of faintly-activated pixels that are sometimes hard to distinguish from random detector noise. Triggers that rely on the presence of very bright pixels within an image frame are not efficient in this case. We present a trigger algorithm based on Convolutional Neural Networks which selects images containing such tracks and are evaluated in a lazy manner: the response of each successive layer is computed only if activation of the current layer satisfies a continuation criterion. Usage of neural networks increases the sensitivity considerably comparable with image thresholding, while the lazy evaluation allows for execution of the trigger under the limited computational power of mobile phones.

Mikhail Hushchyn, Philippe Charpentier, Andrey Ustyuzhanin

This paper presents an algorithm providing recommendations for optimizing the LHCb data storage. The LHCb data storage system is a hybrid system. All datasets are kept as archives on magnetic tapes. The most popular datasets are kept on disks. The algorithm takes the dataset usage history and metadata (size, type, configuration etc.) to generate a recommendation report. This article presents how we use machine learning algorithms to predict future data popularity. Using these predictions it is possible to estimate which datasets should be removed from disk. We use regression algorithms and time series analysis to find the optimal number of replicas for datasets that are kept on disk. Based on the data popularity and the number of replicas optimization, the algorithm minimizes a loss function to find the optimal data distribution. The loss function represents all requirements for data distribution in the data storage system. We demonstrate how our algorithm helps to save disk space and to reduce waiting times for jobs using this data.

Maxim Borisyak, Andrey Ustyuzhanin

The problem of autonomous navigation is one of the basic problems for robotics. Although, in general, it may be challenging when an autonomous vehicle is placed into partially observable domain. In this paper we consider simplistic environment model and introduce a navigation algorithm based on Learning Classifier System.