Vladimir Vanovskiy

Timofey Grigoryev, Polina Verezemskaya, Mikhail Krinitskiy et al.

Global warming made the Arctic available for marine operations and created demand for reliable operational sea ice forecasts to make them safe. While ocean-ice numerical models are highly computationally intensive, relatively lightweight ML-based methods may be more efficient in this task. Many works have exploited different deep learning models alongside classical approaches for predicting sea ice concentration in the Arctic. However, only a few focus on daily operational forecasts and consider the real-time availability of data they need for operation. In this work, we aim to close this gap and investigate the performance of the U-Net model trained in two regimes for predicting sea ice for up to the next 10 days. We show that this deep learning model can outperform simple baselines by a significant margin and improve its quality by using additional weather data and training on multiple regions, ensuring its generalization abilities. As a practical outcome, we build a fast and flexible tool that produces operational sea ice forecasts in the Barents Sea, the Labrador Sea, and the Laptev Sea regions.

Kirill Kulaev, Alexander Ryabov, Michael Medvedev et al.

Density functional theory (DFT) is probably the most promising approach for quantum chemistry calculations considering its good balance between calculations precision and speed. In recent years, several neural network-based functionals have been developed for exchange-correlation energy approximation in DFT, DM21 developed by Google Deepmind being the most notable between them. This study focuses on evaluating the efficiency of DM21 functional in predicting molecular geometries, with a focus on the influence of oscillatory behavior in neural network exchange-correlation functionals. We implemented geometry optimization in PySCF for the DM21 functional in geometry optimization problem, compared its performance with traditional functionals, and tested it on various benchmarks. Our findings reveal both the potential and the current challenges of using neural network functionals for geometry optimization in DFT. We propose a solution extending the practical applicability of such functionals and allowing to model new substances with their help.

Stefan Maria Ailuro, Anna Nedorubova, Timofey Grigoryev et al.

The increase in Arctic marine activity due to rapid warming and significant sea ice loss necessitates highly reliable, short-term sea ice forecasts to ensure maritime safety and operational efficiency. In this work, we present a novel data-driven approach for sea ice condition forecasting in the Gulf of Ob, leveraging sequences of radar images from Sentinel-1, weather observations, and GLORYS forecasts. Our approach integrates advanced video prediction models, originally developed for vision tasks, with domain-specific data preprocessing and augmentation techniques tailored to the unique challenges of Arctic sea ice dynamics. Central to our methodology is the use of uncertainty quantification to assess the reliability of predictions, ensuring robust decision-making in safety-critical applications. Furthermore, we propose a confidence-based model mixture mechanism that enhances forecast accuracy and model robustness, crucial for reliable operations in volatile Arctic environments. Our results demonstrate substantial improvements over baseline approaches, underscoring the importance of uncertainty quantification and specialized data handling for effective and safe operations and reliable forecasting.

Sergei Shumilin, Alexander Ryabov, Nikolay Yavich et al.

Due to the high computational load of modern numerical simulation, there is a demand for approaches that would reduce the size of discrete problems while keeping the accuracy reasonable. In this work, we present an original algorithm to coarsen an unstructured grid based on the concepts of differentiable physics. We achieve this by employing k-means clustering, autodifferentiation and stochastic minimization algorithms. We demonstrate performance of the designed algorithm on two PDEs: a linear parabolic equation which governs slightly compressible fluid flow in porous media and the wave equation. Our results show that in the considered scenarios, we reduced the number of grid points up to 10 times while preserving the modeled variable dynamics in the points of interest. The proposed approach can be applied to the simulation of an arbitrary system described by evolutionary partial differential equations.