Global Optimisation of Black-Box Functions with Generative Models in the Wasserstein Space

We propose a new uncertainty estimator for gradient-free optimisation of black-box simulators using deep generative surrogate models. Optimisation of these simulators is especially challenging for stochastic simulators and higher dimensions. To address these issues, we utilise a deep generative surrogate approach to model the black box response for the entire parameter space. We then leverage this knowledge to estimate the proposed uncertainty based on the Wasserstein distance - the Wasserstein uncertainty. This approach is employed in a posterior agnostic gradient-free optimisation algorithm that minimises regret over the entire parameter space. A series of tests were conducted to demonstrate that our method is more robust to the shape of both the black box function and the stochastic response of the black box than state-of-the-art methods, such as efficient global optimisation with a deep Gaussian process surrogate.

The LHCb ultra-fast simulation option, Lamarr: design and validation

Detailed detector simulation is the major consumer of CPU resources at LHCb, having used more than 90% of the total computing budget during Run 2 of the Large Hadron Collider at CERN. As data is collected by the upgraded LHCb detector during Run 3 of the LHC, larger requests for simulated data samples are necessary, and will far exceed the pledged resources of the experiment, even with existing fast simulation options. An evolution of technologies and techniques to produce simulated samples is mandatory to meet the upcoming needs of analysis to interpret signal versus background and measure efficiencies. In this context, we propose Lamarr, a Gaudi-based framework designed to offer the fastest solution for the simulation of the LHCb detector. Lamarr consists of a pipeline of modules parameterizing both the detector response and the reconstruction algorithms of the LHCb experiment. Most of the parameterizations are made of Deep Generative Models and Gradient Boosted Decision Trees trained on simulated samples or alternatively, where possible, on real data. Embedding Lamarr in the general LHCb Gauss Simulation framework allows combining its execution with any of the available generators in a seamless way. Lamarr has been validated by comparing key reconstructed quantities with Detailed Simulation. Good agreement of the simulated distributions is obtained with two-order-of-magnitude speed-up of the simulation phase.

Symbolic expression generation via Variational Auto-Encoder

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.

Toward an understanding of the properties of neural network approaches for supernovae light curve approximation

The modern time-domain photometric surveys collect a lot of observations of various astronomical objects, and the coming era of large-scale surveys will provide even more information. Most of the objects have never received a spectroscopic follow-up, which is especially crucial for transients e.g. supernovae. In such cases, observed light curves could present an affordable alternative. Time series are actively used for photometric classification and characterization, such as peak and luminosity decline estimation. However, the collected time series are multidimensional, irregularly sampled, contain outliers, and do not have well-defined systematic uncertainties. Machine learning methods help extract useful information from available data in the most efficient way. We consider several light curve approximation methods based on neural networks: Multilayer Perceptrons, Bayesian Neural Networks, and Normalizing Flows, to approximate observations of a single light curve. Tests using both the simulated PLAsTiCC and real Zwicky Transient Facility data samples demonstrate that even few observations are enough to fit networks and achieve better approximation quality than other state-of-the-art methods. We show that the methods described in this work have better computational complexity and work faster than Gaussian Processes. We analyze the performance of the approximation techniques aiming to fill the gaps in the observations of the light curves, and show that the use of appropriate technique increases the accuracy of peak finding and supernova classification. In addition, the study results are organized in a Fulu Python library available on GitHub, which can be easily used by the community.

Latent Neural Stochastic Differential Equations for Change Point Detection

The purpose of change point detection algorithms is to locate an abrupt change in the time evolution of a process. In this paper, we introduce an application of latent neural stochastic differential equations for change point detection problem. We demonstrate the detection capabilities and performance of our model on a range of synthetic and real-world datasets and benchmarks. Most of the studied scenarios show that the proposed algorithm outperforms the state-of-the-art algorithms. We also discuss the strengths and limitations of this approach and indicate directions for further improvements.

Supernova Light Curves Approximation based on Neural Network Models

Photometric data-driven classification of supernovae becomes a challenge due to the appearance of real-time processing of big data in astronomy. Recent studies have demonstrated the superior quality of solutions based on various machine learning models. These models learn to classify supernova types using their light curves as inputs. Preprocessing these curves is a crucial step that significantly affects the final quality. In this talk, we study the application of multilayer perceptron (MLP), bayesian neural network (BNN), and normalizing flows (NF) to approximate observations for a single light curve. We use these approximations as inputs for supernovae classification models and demonstrate that the proposed methods outperform the state-of-the-art based on Gaussian processes applying to the Zwicky Transient Facility Bright Transient Survey light curves. MLP demonstrates similar quality as Gaussian processes and speed increase. Normalizing Flows exceeds Gaussian processes in terms of approximation quality as well.

Towards Reliable Neural Generative Modeling of Detectors

The increasing luminosities of future data taking at Large Hadron Collider and next generation collider experiments require an unprecedented amount of simulated events to be produced. Such large scale productions demand a significant amount of valuable computing resources. This brings a demand to use new approaches to event generation and simulation of detector responses. In this paper, we discuss the application of generative adversarial networks (GANs) to the simulation of the LHCb experiment events. We emphasize main pitfalls in the application of GANs and study the systematic effects in detail. The presented results are based on the Geant4 simulation of the LHCb Cherenkov detector.

Online Neural Networks for Change-Point Detection

Moments when a time series changes its behaviour are called change points. Detection of such points is a well-known problem, which can be found in many applications: quality monitoring of industrial processes, failure detection in complex systems, health monitoring, speech recognition and video analysis. Occurrence of change point implies that the state of the system is altered and its timely detection might help to prevent unwanted consequences. In this paper, we present two online change-point detection approaches based on neural networks. These algorithms demonstrate linear computational complexity and are suitable for change-point detection in large time series. We compare them with the best known algorithms on various synthetic and real world data sets. Experiments show that the proposed methods outperform known approaches.

Photometric Data-driven Classification of Type Ia Supernovae in the Open Supernova Catalog

We propose a novel approach for a machine-learning-based detection of the type Ia supernovae using photometric information. Unlike other approaches, only real observation data is used during training. Despite being trained on a relatively small sample, the method shows good results on real data from the Open Supernovae Catalog. We also demonstrate that the quality of a model, trained on PLASTiCC simulated sample, significantly decreases evaluated on real objects.

Variational Dropout Sparsification for Particle Identification speed-up

Accurate particle identification (PID) is one of the most important aspects of the LHCb experiment. Modern machine learning techniques such as neural networks (NNs) are efficiently applied to this problem and are integrated into the LHCb software. In this research, we discuss novel applications of neural network speed-up techniques to achieve faster PID in LHC upgrade conditions. We show that the best results are obtained using variational dropout sparsification, which provides a prediction (feedforward pass) speed increase of up to a factor of sixteen even when compared to a model with shallow networks.