А. Н. Шмаков

Alexander Shmakov, Alejandro Yankelevich, Jianming Bian et al.

The complex events observed at the NOvA long-baseline neutrino oscillation experiment contain vital information for understanding the most elusive particles in the standard model. The NOvA detectors observe interactions of neutrinos from the NuMI beam at Fermilab. Associating the particles produced in these interaction events to their source particles, a process known as reconstruction, is critical for accurately measuring key parameters of the standard model. Events may contain several particles, each producing sparse high-dimensional spatial observations, and current methods are limited to evaluating individual particles. To accurately label these numerous, high-dimensional observations, we present a novel neural network architecture that combines the spatial learning enabled by convolutions with the contextual learning enabled by attention. This joint approach, TransformerCVN, simultaneously classifies each event and reconstructs every individual particle's identity. TransformerCVN classifies events with 90\% accuracy and improves the reconstruction of individual particles by 6\% over baseline methods which lack the integrated architecture of TransformerCVN. In addition, this architecture enables us to perform several interpretability studies which provide insights into the network's predictions and show that TransformerCVN discovers several fundamental principles that stem from the standard model.

Alexander Shmakov, Mohammadamin Tavakoli, Pierre Baldi et al.

A significant point-like component from the small scale (or discrete) structure in the H2 interstellar gas might be present in the Fermi-LAT data, but modeling this emission relies on observations of rare gas tracers only available in limited regions of the sky. Identifying this contribution is important to discriminate gamma-ray point sources from interstellar gas, and to better characterize extended gamma-ray sources. We design and train convolutional neural networks to predict this emission where observations of these rare tracers do not exist and discuss the impact of this component on the analysis of the Fermi-LAT data. In particular, we evaluate prospects to exploit this methodology in the characterization of the Fermi-LAT Galactic center excess through accurate modeling of point-like structures in the data to help distinguish between a point-like or smooth nature for the excess. We show that deep learning may be effectively employed to model the gamma-ray emission traced by these rare H2 proxies within statistical significance in data-rich regions, supporting prospects to employ these methods in yet unobserved regions.

Soumyendu Sarkar, Vineet Gundecha, Sahand Ghorbanpour et al.

Recent Wave Energy Converters (WEC) are equipped with multiple legs and generators to maximize energy generation. Traditional controllers have shown limitations to capture complex wave patterns and the controllers must efficiently maximize the energy capture. This paper introduces a Multi-Agent Reinforcement Learning controller (MARL), which outperforms the traditionally used spring damper controller. Our initial studies show that the complex nature of problems makes it hard for training to converge. Hence, we propose a novel skip training approach which enables the MARL training to overcome performance saturation and converge to more optimum controllers compared to default MARL training, boosting power generation. We also present another novel hybrid training initialization (STHTI) approach, where the individual agents of the MARL controllers can be initially trained against the baseline Spring Damper (SD) controller individually and then be trained one agent at a time or all together in future iterations to accelerate convergence. We achieved double-digit gains in energy efficiency over the baseline Spring Damper controller with the proposed MARL controllers using the Asynchronous Advantage Actor-Critic (A3C) algorithm.

Mohammadamin Tavakoli, Alexander Shmakov, Francesco Ceccarelli et al.

It is fundamental for science and technology to be able to predict chemical reactions and their properties. To achieve such skills, it is important to develop good representations of chemical reactions, or good deep learning architectures that can learn such representations automatically from the data. There is currently no universal and widely adopted method for robustly representing chemical reactions. Most existing methods suffer from one or more drawbacks, such as: (1) lacking universality; (2) lacking robustness; (3) lacking interpretability; or (4) requiring excessive manual pre-processing. Here we exploit graph-based representations of molecular structures to develop and test a hypergraph attention neural network approach to solve at once the reaction representation and property-prediction problems, alleviating the aforementioned drawbacks. We evaluate this hypergraph representation in three experiments using three independent data sets of chemical reactions. In all experiments, the hypergraph-based approach matches or outperforms other representations and their corresponding models of chemical reactions while yielding interpretable multi-level representations.