Evgeny Burnaev

Mikhail Persiianov, Arip Asadulaev, Nikita Andreev et al. · eth-zurich

Learning conditional distributions $π^*(\cdot|x)$ is a central problem in machine learning, which is typically approached via supervised methods with paired data $(x,y) \sim π^*$. However, acquiring paired data samples is often challenging, especially in problems such as domain translation. This necessitates the development of $\textit{semi-supervised}$ models that utilize both limited paired data and additional unpaired i.i.d. samples $x \sim π^*_x$ and $y \sim π^*_y$ from the marginal distributions. The usage of such combined data is complex and often relies on heuristic approaches. To tackle this issue, we propose a new learning paradigm called $\textbf{EBiEOT}$ that integrates both paired and unpaired data seamlessly using data likelihood maximization techniques. We demonstrate that our approach also connects intriguingly with inverse entropic optimal transport (OT). This finding allows us to apply recent advances in computational OT to establish an $\textit{end-to-end}$ learning algorithm to get $π^*(\cdot|x)$. In addition, we derive the universal approximation property, demonstrating that our approach can theoretically recover true conditional distributions with arbitrarily small error. Finally, we demonstrate through empirical tests that our method effectively learns conditional distributions using paired and unpaired data simultaneously. The code of $\texttt{EBiEOT}$ is available at https://github.com/MuXauJl11110/EBiEOT.

Nikita Gushchin, Alexander Kolesov, Alexander Korotin et al.

We propose a novel neural algorithm for the fundamental problem of computing the entropic optimal transport (EOT) plan between continuous probability distributions which are accessible by samples. Our algorithm is based on the saddle point reformulation of the dynamic version of EOT which is known as the Schrödinger Bridge problem. In contrast to the prior methods for large-scale EOT, our algorithm is end-to-end and consists of a single learning step, has fast inference procedure, and allows handling small values of the entropy regularization coefficient which is of particular importance in some applied problems. Empirically, we show the performance of the method on several large-scale EOT tasks. https://github.com/ngushchin/EntropicNeuralOptimalTransport

Petr Mokrov, Alexander Korotin, Alexander Kolesov et al.

Energy-based models (EBMs) are known in the Machine Learning community for decades. Since the seminal works devoted to EBMs dating back to the noughties, there have been a lot of efficient methods which solve the generative modelling problem by means of energy potentials (unnormalized likelihood functions). In contrast, the realm of Optimal Transport (OT) and, in particular, neural OT solvers is much less explored and limited by few recent works (excluding WGAN-based approaches which utilize OT as a loss function and do not model OT maps themselves). In our work, we bridge the gap between EBMs and Entropy-regularized OT. We present a novel methodology which allows utilizing the recent developments and technical improvements of the former in order to enrich the latter. From the theoretical perspective, we prove generalization bounds for our technique. In practice, we validate its applicability in toy 2D and image domains. To showcase the scalability, we empower our method with a pre-trained StyleGAN and apply it to high-res AFHQ $512\times 512$ unpaired I2I translation. For simplicity, we choose simple short- and long-run EBMs as a backbone of our Energy-guided Entropic OT approach, leaving the application of more sophisticated EBMs for future research. Our code is available at: https://github.com/PetrMokrov/Energy-guided-Entropic-OT

Nikita Gushchin, Alexander Kolesov, Petr Mokrov et al.

Over the last several years, there has been significant progress in developing neural solvers for the Schrödinger Bridge (SB) problem and applying them to generative modelling. This new research field is justifiably fruitful as it is interconnected with the practically well-performing diffusion models and theoretically grounded entropic optimal transport (EOT). Still, the area lacks non-trivial tests allowing a researcher to understand how well the methods solve SB or its equivalent continuous EOT problem. We fill this gap and propose a novel way to create pairs of probability distributions for which the ground truth OT solution is known by the construction. Our methodology is generic and works for a wide range of OT formulations, in particular, it covers the EOT which is equivalent to SB (the main interest of our study). This development allows us to create continuous benchmark distributions with the known EOT and SB solutions on high-dimensional spaces such as spaces of images. As an illustration, we use these benchmark pairs to test how well existing neural EOT/SB solvers actually compute the EOT solution. Our code for constructing benchmark pairs under different setups is available at: https://github.com/ngushchin/EntropicOTBenchmark.

Milena Gazdieva, Alexander Korotin, Daniil Selikhanovych et al.

In many unpaired image domain translation problems, e.g., style transfer or super-resolution, it is important to keep the translated image similar to its respective input image. We propose the extremal transport (ET) which is a mathematical formalization of the theoretically best possible unpaired translation between a pair of domains w.r.t. the given similarity function. Inspired by the recent advances in neural optimal transport (OT), we propose a scalable algorithm to approximate ET maps as a limit of partial OT maps. We test our algorithm on toy examples and on the unpaired image-to-image translation task. The code is publicly available at https://github.com/milenagazdieva/ExtremalNeuralOptimalTransport

Alexander Korotin, Nikita Gushchin, Evgeny Burnaev

Despite the recent advances in the field of computational Schrödinger Bridges (SB), most existing SB solvers are still heavy-weighted and require complex optimization of several neural networks. It turns out that there is no principal solver which plays the role of simple-yet-effective baseline for SB just like, e.g., $k$-means method in clustering, logistic regression in classification or Sinkhorn algorithm in discrete optimal transport. We address this issue and propose a novel fast and simple SB solver. Our development is a smart combination of two ideas which recently appeared in the field: (a) parameterization of the Schrödinger potentials with sum-exp quadratic functions and (b) viewing the log-Schrödinger potentials as the energy functions. We show that combined together these ideas yield a lightweight, simulation-free and theoretically justified SB solver with a simple straightforward optimization objective. As a result, it allows solving SB in moderate dimensions in a matter of minutes on CPU without a painful hyperparameter selection. Our light solver resembles the Gaussian mixture model which is widely used for density estimation. Inspired by this similarity, we also prove an important theoretical result showing that our light solver is a universal approximator of SBs. Furthemore, we conduct the analysis of the generalization error of our light solver. The code for our solver can be found at https://github.com/ngushchin/LightSB

Alexander Kolesov, Petr Mokrov, Igor Udovichenko et al.

Optimal transport (OT) barycenters are a mathematically grounded way of averaging probability distributions while capturing their geometric properties. In short, the barycenter task is to take the average of a collection of probability distributions w.r.t. given OT discrepancies. We propose a novel algorithm for approximating the continuous Entropic OT (EOT) barycenter for arbitrary OT cost functions. Our approach is built upon the dual reformulation of the EOT problem based on weak OT, which has recently gained the attention of the ML community. Beyond its novelty, our method enjoys several advantageous properties: (i) we establish quality bounds for the recovered solution; (ii) this approach seamlessly interconnects with the Energy-Based Models (EBMs) learning procedure enabling the use of well-tuned algorithms for the problem of interest; (iii) it provides an intuitive optimization scheme avoiding min-max, reinforce and other intricate technical tricks. For validation, we consider several low-dimensional scenarios and image-space setups, including non-Euclidean cost functions. Furthermore, we investigate the practical task of learning the barycenter on an image manifold generated by a pretrained generative model, opening up new directions for real-world applications. Our code is available at https://github.com/justkolesov/EnergyGuidedBarycenters.

Milena Gazdieva, Arip Asadulaev, Alexander Korotin et al.

While the continuous Entropic Optimal Transport (EOT) field has been actively developing in recent years, it became evident that the classic EOT problem is prone to different issues like the sensitivity to outliers and imbalance of classes in the source and target measures. This fact inspired the development of solvers that deal with the unbalanced EOT (UEOT) problem $-$ the generalization of EOT allowing for mitigating the mentioned issues by relaxing the marginal constraints. Surprisingly, it turns out that the existing solvers are either based on heuristic principles or heavy-weighted with complex optimization objectives involving several neural networks. We address this challenge and propose a novel theoretically-justified, lightweight, unbalanced EOT solver. Our advancement consists of developing a novel view on the optimization of the UEOT problem yielding tractable and a non-minimax optimization objective. We show that combined with a light parametrization recently proposed in the field our objective leads to a fast, simple, and effective solver which allows solving the continuous UEOT problem in minutes on CPU. We prove that our solver provides a universal approximation of UEOT solutions and obtain its generalization bounds. We give illustrative examples of the solver's performance. The code is publicly available at https://github.com/milenagazdieva/LightUnbalancedOptimalTransport.

Andreea Dogaru, Andrei Timotei Ardelean, Savva Ignatyev et al. · eth-zurich

In recent years, neural distance functions trained via volumetric ray marching have been widely adopted for multi-view 3D reconstruction. These methods, however, apply the ray marching procedure for the entire scene volume, leading to reduced sampling efficiency and, as a result, lower reconstruction quality in the areas of high-frequency details. In this work, we address this problem via joint training of the implicit function and our new coarse sphere-based surface reconstruction. We use the coarse representation to efficiently exclude the empty volume of the scene from the volumetric ray marching procedure without additional forward passes of the neural surface network, which leads to an increased fidelity of the reconstructions compared to the base systems. We evaluate our approach by incorporating it into the training procedures of several implicit surface modeling methods and observe uniform improvements across both synthetic and real-world datasets. Our codebase can be accessed via the project page: https://andreeadogaru.github.io/SphereGuided

Eduard Tulchinskii, Kristian Kuznetsov, Laida Kushnareva et al.

Rapidly increasing quality of AI-generated content makes it difficult to distinguish between human and AI-generated texts, which may lead to undesirable consequences for society. Therefore, it becomes increasingly important to study the properties of human texts that are invariant over different text domains and varying proficiency of human writers, can be easily calculated for any language, and can robustly separate natural and AI-generated texts regardless of the generation model and sampling method. In this work, we propose such an invariant for human-written texts, namely the intrinsic dimensionality of the manifold underlying the set of embeddings for a given text sample. We show that the average intrinsic dimensionality of fluent texts in a natural language is hovering around the value $9$ for several alphabet-based languages and around $7$ for Chinese, while the average intrinsic dimensionality of AI-generated texts for each language is $\approx 1.5$ lower, with a clear statistical separation between human-generated and AI-generated distributions. This property allows us to build a score-based artificial text detector. The proposed detector's accuracy is stable over text domains, generator models, and human writer proficiency levels, outperforming SOTA detectors in model-agnostic and cross-domain scenarios by a significant margin.

Oleg Voynov, Gleb Bobrovskikh, Pavel Karpyshev et al.

We present a new multi-sensor dataset for multi-view 3D surface reconstruction. It includes registered RGB and depth data from sensors of different resolutions and modalities: smartphones, Intel RealSense, Microsoft Kinect, industrial cameras, and structured-light scanner. The scenes are selected to emphasize a diverse set of material properties challenging for existing algorithms. We provide around 1.4 million images of 107 different scenes acquired from 100 viewing directions under 14 lighting conditions. We expect our dataset will be useful for evaluation and training of 3D reconstruction algorithms and for related tasks. The dataset is available at skoltech3d.appliedai.tech.

Egor Burkov, Ruslan Rakhimov, Aleksandr Safin et al.

We present an approach for the reconstruction of textured 3D meshes of human heads from one or few views. Since such few-shot reconstruction is underconstrained, it requires prior knowledge which is hard to impose on traditional 3D reconstruction algorithms. In this work, we rely on the recently introduced 3D representation $\unicode{x2013}$ neural implicit functions $\unicode{x2013}$ which, being based on neural networks, allows to naturally learn priors about human heads from data, and is directly convertible to textured mesh. Namely, we extend NeuS, a state-of-the-art neural implicit function formulation, to represent multiple objects of a class (human heads in our case) simultaneously. The underlying neural net architecture is designed to learn the commonalities among these objects and to generalize to unseen ones. Our model is trained on just a hundred smartphone videos and does not require any scanned 3D data. Afterwards, the model can fit novel heads in the few-shot or one-shot modes with good results.

Ruslan Rakhimov, Andrei-Timotei Ardelean, Victor Lempitsky et al.

We present a new system (NPBG++) for the novel view synthesis (NVS) task that achieves high rendering realism with low scene fitting time. Our method efficiently leverages the multiview observations and the point cloud of a static scene to predict a neural descriptor for each point, improving upon the pipeline of Neural Point-Based Graphics in several important ways. By predicting the descriptors with a single pass through the source images, we lift the requirement of per-scene optimization while also making the neural descriptors view-dependent and more suitable for scenes with strong non-Lambertian effects. In our comparisons, the proposed system outperforms previous NVS approaches in terms of fitting and rendering runtimes while producing images of similar quality.

Arip Asadulaev, Alexander Korotin, Vage Egiazarian et al.

We introduce a novel neural network-based algorithm to compute optimal transport (OT) plans for general cost functionals. In contrast to common Euclidean costs, i.e., $\ell^1$ or $\ell^2$, such functionals provide more flexibility and allow using auxiliary information, such as class labels, to construct the required transport map. Existing methods for general costs are discrete and have limitations in practice, i.e. they do not provide an out-of-sample estimation. We address the challenge of designing a continuous OT approach for general costs that generalizes to new data points in high-dimensional spaces, such as images. Additionally, we provide the theoretical error analysis for our recovered transport plans. As an application, we construct a cost functional to map data distributions while preserving the class-wise structure.

Alexander Korotin, Daniil Selikhanovych, Evgeny Burnaev

We study the Neural Optimal Transport (NOT) algorithm which uses the general optimal transport formulation and learns stochastic transport plans. We show that NOT with the weak quadratic cost might learn fake plans which are not optimal. To resolve this issue, we introduce kernel weak quadratic costs. We show that they provide improved theoretical guarantees and practical performance. We test NOT with kernel costs on the unpaired image-to-image translation task.

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.

Alexander Korotin, Alexander Kolesov, Evgeny Burnaev

Wasserstein Generative Adversarial Networks (WGANs) are the popular generative models built on the theory of Optimal Transport (OT) and the Kantorovich duality. Despite the success of WGANs, it is still unclear how well the underlying OT dual solvers approximate the OT cost (Wasserstein-1 distance, $\mathbb{W}_{1}$) and the OT gradient needed to update the generator. In this paper, we address these questions. We construct 1-Lipschitz functions and use them to build ray monotone transport plans. This strategy yields pairs of continuous benchmark distributions with the analytically known OT plan, OT cost and OT gradient in high-dimensional spaces such as spaces of images. We thoroughly evaluate popular WGAN dual form solvers (gradient penalty, spectral normalization, entropic regularization, etc.) using these benchmark pairs. Even though these solvers perform well in WGANs, none of them faithfully compute $\mathbb{W}_{1}$ in high dimensions. Nevertheless, many provide a meaningful approximation of the OT gradient. These observations suggest that these solvers should not be treated as good estimators of $\mathbb{W}_{1}$, but to some extent they indeed can be used in variational problems requiring the minimization of $\mathbb{W}_{1}$.

Ilya Trofimov, Daniil Cherniavskii, Eduard Tulchinskii et al.

We propose a method for learning topology-preserving data representations (dimensionality reduction). The method aims to provide topological similarity between the data manifold and its latent representation via enforcing the similarity in topological features (clusters, loops, 2D voids, etc.) and their localization. The core of the method is the minimization of the Representation Topology Divergence (RTD) between original high-dimensional data and low-dimensional representation in latent space. RTD minimization provides closeness in topological features with strong theoretical guarantees. We develop a scheme for RTD differentiation and apply it as a loss term for the autoencoder. The proposed method "RTD-AE" better preserves the global structure and topology of the data manifold than state-of-the-art competitors as measured by linear correlation, triplet distance ranking accuracy, and Wasserstein distance between persistence barcodes.

Daniil Cherniavskii, Eduard Tulchinskii, Vladislav Mikhailov et al.

The role of the attention mechanism in encoding linguistic knowledge has received special interest in NLP. However, the ability of the attention heads to judge the grammatical acceptability of a sentence has been underexplored. This paper approaches the paradigm of acceptability judgments with topological data analysis (TDA), showing that the geometric properties of the attention graph can be efficiently exploited for two standard practices in linguistics: binary judgments and linguistic minimal pairs. Topological features enhance the BERT-based acceptability classifier scores by $8$%-$24$% on CoLA in three languages (English, Italian, and Swedish). By revealing the topological discrepancy between attention maps of minimal pairs, we achieve the human-level performance on the BLiMP benchmark, outperforming nine statistical and Transformer LM baselines. At the same time, TDA provides the foundation for analyzing the linguistic functions of attention heads and interpreting the correspondence between the graph features and grammatical phenomena.

Gleb Bazhenov, Sergei Ivanov, Maxim Panov et al.

The problem of out-of-distribution detection for graph classification is far from being solved. The existing models tend to be overconfident about OOD examples or completely ignore the detection task. In this work, we consider this problem from the uncertainty estimation perspective and perform the comparison of several recently proposed methods. In our experiment, we find that there is no universal approach for OOD detection, and it is important to consider both graph representations and predictive categorical distribution.

Petr Anokhin, Nikita Semenov, Artyom Sorokin et al.

Advancements in the capabilities of Large Language Models (LLMs) have created a promising foundation for developing autonomous agents. With the right tools, these agents could learn to solve tasks in new environments by accumulating and updating their knowledge. Current LLM-based agents process past experiences using a full history of observations, summarization, retrieval augmentation. However, these unstructured memory representations do not facilitate the reasoning and planning essential for complex decision-making. In our study, we introduce AriGraph, a novel method wherein the agent constructs and updates a memory graph that integrates semantic and episodic memories while exploring the environment. We demonstrate that our Ariadne LLM agent, consisting of the proposed memory architecture augmented with planning and decision-making, effectively handles complex tasks within interactive text game environments difficult even for human players. Results show that our approach markedly outperforms other established memory methods and strong RL baselines in a range of problems of varying complexity. Additionally, AriGraph demonstrates competitive performance compared to dedicated knowledge graph-based methods in static multi-hop question-answering.

Eduard Tulchinskii, Kristian Kuznetsov, Laida Kushnareva et al.

We apply topological data analysis (TDA) to speech classification problems and to the introspection of a pretrained speech model, HuBERT. To this end, we introduce a number of topological and algebraic features derived from Transformer attention maps and embeddings. We show that a simple linear classifier built on top of such features outperforms a fine-tuned classification head. In particular, we achieve an improvement of about $9\%$ accuracy and $5\%$ ERR on four common datasets; on CREMA-D, the proposed feature set reaches a new state of the art performance with accuracy $80.155$. We also show that topological features are able to reveal functional roles of speech Transformer heads; e.g., we find the heads capable to distinguish between pairs of sample sources (natural/synthetic) or voices without any downstream fine-tuning. Our results demonstrate that TDA is a promising new approach for speech analysis, especially for tasks that require structural prediction. Appendices, an introduction to TDA, and other additional materials are available here - https://topohubert.github.io/speech-topology-webpages/

Xavier Aramayo Carrasco, Maksim Nekrashevich, Petr Mokrov et al.

Recently, the Gromov-Wasserstein Optimal Transport (GWOT) problem has attracted the special attention of the ML community. In this problem, given two distributions supported on two (possibly different) spaces, one has to find the most isometric map between them. In the discrete variant of GWOT, the task is to learn an assignment between given discrete sets of points. In the more advanced continuous formulation, one aims at recovering a parametric mapping between unknown continuous distributions based on i.i.d. samples derived from them. The clear geometrical intuition behind the GWOT makes it a natural choice for several practical use cases, giving rise to a number of proposed solvers. Some of them claim to solve the continuous version of the problem. At the same time, GWOT is notoriously hard, both theoretically and numerically. Moreover, all existing continuous GWOT solvers still heavily rely on discrete techniques. Natural questions arise: to what extent do existing methods unravel the GWOT problem, what difficulties do they encounter, and under which conditions they are successful? Our benchmark paper is an attempt to answer these questions. We specifically focus on the continuous GWOT as the most interesting and debatable setup. We crash-test existing continuous GWOT approaches on different scenarios, carefully record and analyze the obtained results, and identify issues. Our findings experimentally testify that the scientific community is still missing a reliable continuous GWOT solver, which necessitates further research efforts. As the first step in this direction, we propose a new continuous GWOT method which does not rely on discrete techniques and partially solves some of the problems of the competitors.

Egor Shvetsov, Aleksandr Serkov, Shokorov Viacheslav et al.

The design of modern neural architectures has converged through incremental empirical choices, yet the mechanisms governing their training dynamics remain only partially understood. We identify and analyze a negative weight drift induced by the interaction between standard losses and positively biased activation functions. We prove that under MSE or cross-entropy loss, the gradient with respect to positive pre-activations is non-negative in expectation at initialization, driving downstream weights toward negative values during early training. The drift is intrinsic to optimization rather than data, and persists across architectures (MLP, ResNet, ViT, GPT-nano, MP-SENe) and asymmetric activation functions (ReLU, GELU, SiLU). Coupled with ReLU, weight drift produces activation sparsity reaching up to 90\% in GPT-nano. We characterize the sparsity-accuracy tradeoff across 79 configurations and identify a sharp accuracy cliff above $\sim$70\% activation sparsity. While ReLU$^2$ achieves a good sparsity--accuracy ratio in GPT-nano, it pathologically amplifies identified activation spikes in intermediate transformer layers. Clipping resolves this while preserving the representational benefits of squaring: clipped ReLU$^2$ outperforms its unclipped version, and GELU$^2$ achieves the lowest validation loss on GPT-nano. Code is available at https://github.com/On-Point-RND/BugOrFeature.

Egor Shvetsov, Dmitry Osin, Alexey Zaytsev et al.

There is a constant need for high-performing and computationally efficient neural network models for image super-resolution: computationally efficient models can be used via low-capacity devices and reduce carbon footprints. One way to obtain such models is to compress models, e.g. quantization. Another way is a neural architecture search that automatically discovers new, more efficient solutions. We propose a novel quantization-aware procedure, the QuantNAS that combines pros of these two approaches. To make QuantNAS work, the procedure looks for quantization-friendly super-resolution models. The approach utilizes entropy regularization, quantization noise, and Adaptive Deviation for Quantization (ADQ) module to enhance the search procedure. The entropy regularization technique prioritizes a single operation within each block of the search space. Adding quantization noise to parameters and activations approximates model degradation after quantization, resulting in a more quantization-friendly architectures. ADQ helps to alleviate problems caused by Batch Norm blocks in super-resolution models. Our experimental results show that the proposed approximations are better for search procedure than direct model quantization. QuantNAS discovers architectures with better PSNR/BitOps trade-off than uniform or mixed precision quantization of fixed architectures. We showcase the effectiveness of our method through its application to two search spaces inspired by the state-of-the-art SR models and RFDN. Thus, anyone can design a proper search space based on an existing architecture and apply our method to obtain better quality and efficiency. The proposed procedure is 30\% faster than direct weight quantization and is more stable.

Alexandr Notchenko, Vladislav Ishimtsev, Alexey Artemov et al.

We propose Scan2Part, a method to segment individual parts of objects in real-world, noisy indoor RGB-D scans. To this end, we vary the part hierarchies of objects in indoor scenes and explore their effect on scene understanding models. Specifically, we use a sparse U-Net-based architecture that captures the fine-scale detail of the underlying 3D scan geometry by leveraging a multi-scale feature hierarchy. In order to train our method, we introduce the Scan2Part dataset, which is the first large-scale collection providing detailed semantic labels at the part level in the real-world setting. In total, we provide 242,081 correspondences between 53,618 PartNet parts of 2,477 ShapeNet objects and 1,506 ScanNet scenes, at two spatial resolutions of 2 cm$^3$ and 5 cm$^3$. As output, we are able to predict fine-grained per-object part labels, even when the geometry is coarse or partially missing.

Nikita Balabin, Daria Voronkova, Ilya Trofimov et al.

We propose TopDis (Topological Disentanglement), a method for learning disentangled representations via adding a multi-scale topological loss term. Disentanglement is a crucial property of data representations substantial for the explainability and robustness of deep learning models and a step towards high-level cognition. The state-of-the-art methods are based on VAE and encourage the joint distribution of latent variables to be factorized. We take a different perspective on disentanglement by analyzing topological properties of data manifolds. In particular, we optimize the topological similarity for data manifolds traversals. To the best of our knowledge, our paper is the first one to propose a differentiable topological loss for disentanglement learning. Our experiments have shown that the proposed TopDis loss improves disentanglement scores such as MIG, FactorVAE score, SAP score, and DCI disentanglement score with respect to state-of-the-art results while preserving the reconstruction quality. Our method works in an unsupervised manner, permitting us to apply it to problems without labeled factors of variation. The TopDis loss works even when factors of variation are correlated. Additionally, we show how to use the proposed topological loss to find disentangled directions in a trained GAN.

Dmitrii Gavrilev, Evgeny Burnaev

Node outlier detection in attributed graphs is a challenging problem for which there is no method that would work well across different datasets. Motivated by the state-of-the-art results of score-based models in graph generative modeling, we propose to incorporate them into the aforementioned problem. Our method achieves competitive results on small-scale graphs. We provide an empirical analysis of the Dirichlet energy, and show that generative models might struggle to accurately reconstruct it.

Ilya Shashkov, Nikita Balabin, Evgeny Burnaev et al.

Transferring a deep neural network trained on one problem to another requires only a small amount of data and little additional computation time. The same behaviour holds for ensembles of deep learning models typically superior to a single model. However, a transfer of deep neural networks ensemble demands relatively high computational expenses. The probability of overfitting also increases. Our approach for the transfer learning of ensembles consists of two steps: (a) shifting weights of encoders of all models in the ensemble by a single shift vector and (b) doing a tiny fine-tuning for each individual model afterwards. This strategy leads to a speed-up of the training process and gives an opportunity to add models to an ensemble with significantly reduced training time using the shift vector. We compare different strategies by computation time, the accuracy of an ensemble, uncertainty estimation and disagreement and conclude that our approach gives competitive results using the same computation complexity in comparison with the traditional approach. Also, our method keeps the ensemble's models' diversity higher.

Dmitrii Gavrilev, Nurlybek Amangeldiuly, Sergei Ivanov et al.

Prediction of protein-ligand (PL) binding affinity remains the key to drug discovery. Popular approaches in recent years involve graph neural networks (GNNs), which are used to learn the topology and geometry of PL complexes. However, GNNs are computationally heavy and have poor scalability to graph sizes. On the other hand, traditional machine learning (ML) approaches, such as gradient-boosted decision trees (GBDTs), are lightweight yet extremely efficient for tabular data. We propose to use PL interaction features along with PL graph-level features in GBDT. We show that this combination outperforms the existing solutions.

Vladislav Zhuzhel, Vsevolod Grabar, Galina Boeva et al.

Event sequences often emerge in data mining. Modeling these sequences presents two main challenges: methodological and computational. Methodologically, event sequences are non-uniform and sparse, making traditional models unsuitable. Computationally, the vast amount of data and the significant length of each sequence necessitate complex and efficient models. Existing solutions, such as recurrent and transformer neural networks, rely on parametric intensity functions defined at each moment. These functions are either limited in their ability to represent complex event sequences or notably inefficient. We propose COTIC, a method based on an efficient convolution neural network designed to handle the non-uniform occurrence of events over time. Our paper introduces a continuous convolution layer, allowing a model to capture complex dependencies, including, e.g., the self-excitement effect, with little computational expense. COTIC outperforms existing models in predicting the next event time and type, achieving an average rank of 1.5 compared to 3.714 for the nearest competitor. Furthermore, COTIC`s ability to produce effective embeddings demonstrates its potential for various downstream tasks. Our code is open and available at: https://github.com/VladislavZh/COTIC.

Natalia Soboleva, Olga Gorbunova, Maria Ivanova et al.

Surface reconstruction with preservation of geometric features is a challenging computer vision task. Despite significant progress in implicit shape reconstruction, state-of-the-art mesh extraction methods often produce aliased, perceptually distorted surfaces and lack scalability to high-resolution 3D shapes. We present a data-driven approach for automatic feature detection and remeshing that requires only a coarse, aliased mesh as input and scales to arbitrary resolution reconstructions. We define and learn a collection of surface-based fields to (1) capture sharp geometric features in the shape with an implicit vertexwise model and (2) approximate improvements in normals alignment obtained by applying edge-flips with an edgewise model. To support scaling to arbitrary complexity shapes, we learn our fields using local triangulated patches, fusing estimates on complete surface meshes. Our feature remeshing algorithm integrates the learned fields as sharp feature priors and optimizes vertex placement and mesh connectivity for maximum expected surface improvement. On a challenging collection of high-resolution shape reconstructions in the ABC dataset, our algorithm improves over state-of-the-art by 26% normals F-score and 42% perceptual $\text{RMSE}_{\text{v}}$.

Diana Koldasbayeva, Polina Tregubova, Mikhail Gasanov et al.

With the rise of electronic data, particularly Earth observation data, data-based geospatial modelling using machine learning (ML) has gained popularity in environmental research. Accurate geospatial predictions are vital for domain research based on ecosystem monitoring and quality assessment and for policy-making and action planning, considering effective management of natural resources. The accuracy and computation speed of ML has generally proved efficient. However, many questions have yet to be addressed to obtain precise and reproducible results suitable for further use in both research and practice. A better understanding of the ML concepts applicable to geospatial problems enhances the development of data science tools providing transparent information crucial for making decisions on global challenges such as biosphere degradation and climate change. This survey reviews common nuances in geospatial modelling, such as imbalanced data, spatial autocorrelation, prediction errors, model generalisation, domain specificity, and uncertainty estimation. We provide an overview of techniques and popular programming tools to overcome or account for the challenges. We also discuss prospects for geospatial Artificial Intelligence in environmental applications.

Nikita Gushchin, Sergei Kholkin, Evgeny Burnaev et al.

Schrödinger Bridges (SB) have recently gained the attention of the ML community as a promising extension of classic diffusion models which is also interconnected to the Entropic Optimal Transport (EOT). Recent solvers for SB exploit the pervasive bridge matching procedures. Such procedures aim to recover a stochastic process transporting the mass between distributions given only a transport plan between them. In particular, given the EOT plan, these procedures can be adapted to solve SB. This fact is heavily exploited by recent works giving rise to matching-based SB solvers. The cornerstone here is recovering the EOT plan: recent works either use heuristical approximations (e.g., the minibatch OT) or establish iterative matching procedures which by the design accumulate the error during the training. We address these limitations and propose a novel procedure to learn SB which we call the \textbf{optimal Schrödinger bridge matching}. It exploits the optimal parameterization of the diffusion process and provably recovers the SB process \textbf{(a)} with a single bridge matching step and \textbf{(b)} with arbitrary transport plan as the input. Furthermore, we show that the optimal bridge matching objective coincides with the recently discovered energy-based modeling (EBM) objectives to learn EOT/SB. Inspired by this observation, we develop a light solver (which we call LightSB-M) to implement optimal matching in practice using the Gaussian mixture parameterization of the adjusted Schrödinger potential. We experimentally showcase the performance of our solver in a range of practical tasks. The code for our solver can be found at https://github.com/SKholkin/LightSB-Matching.

Artyom Sorokin, Nazar Buzun, Alexander Anokhin et al.

Retrieval-Augmented Generation (RAG) methods enhance LLM performance by efficiently filtering relevant context for LLMs, reducing hallucinations and inference cost. However, most existing RAG methods focus on single-step retrieval, which is often insufficient for answering complex questions that require multi-step search. Recently, multi-step retrieval approaches have emerged, typically involving the fine-tuning of small LLMs to perform multi-step retrieval. This type of fine-tuning is highly resource-intensive and does not enable the use of larger LLMs. In this work, we propose Q-RAG, a novel approach that fine-tunes the Embedder model for multi-step retrieval using reinforcement learning (RL). Q-RAG offers a competitive, resource-efficient alternative to existing multi-step retrieval methods for open-domain question answering and achieves state-of-the-art results on the popular long-context benchmarks Babilong and RULER for contexts up to 10M tokens.

Dmitry Redko, Albert Fazlyev, Konstantin Sozykin et al.

LLM discovery and optimization systems are increasingly applied across domains, implementing a common propose-evaluate-revise loop. Such optimization or discovery progresses via context conditioning on received feedback from an environment. However, as modern LLM agents are increasingly complex in their structure, it is difficult to evaluate which components contribute the most, and when and how this exploration may fail. We answer these questions through three controlled experiments. Our findings: (1) In pure black-box optimization, LLMs act as greedy optimizers. (2) In zero-shot kernel generation, providing explicit input-size information has no measurable effect, models converge to the same kernel parameters regardless of size or temperature, as though the size instruction were invisible. Moreover, when tasked to perform kernel optimization for uncommon kernel sizes, performance sharply degrades regardless of the language used. (3) In feedback-loop kernel optimization, CUDA improves monotonically under iterative feedback, while TVM IR actively degrades, which demonstrates that kernel optimization degrades when models operate with low-density language. Our results conclude that LLMs in code optimization tasks highly depend on pretrained priors rather than provided feedback or agentic structure.

Alexander Kolesov, Petr Mokrov, Igor Udovichenko et al.

Given a collection of probability measures, a practitioner sometimes needs to find an "average" distribution which adequately aggregates reference distributions. A theoretically appealing notion of such an average is the Wasserstein barycenter, which is the primal focus of our work. By building upon the dual formulation of Optimal Transport (OT), we propose a new scalable approach for solving the Wasserstein barycenter problem. Our methodology is based on the recent Neural OT solver: it has bi-level adversarial learning objective and works for general cost functions. These are key advantages of our method since the typical adversarial algorithms leveraging barycenter tasks utilize tri-level optimization and focus mostly on quadratic cost. We also establish theoretical error bounds for our proposed approach and showcase its applicability and effectiveness in illustrative scenarios and image data setups. Our source code is available at https://github.com/justkolesov/NOTBarycenters.

Maxim Zhelnin, Viktor Moskvoretskii, Egor Shvetsov et al.

Parameter Efficient Fine-Tuning (PEFT) methods have gained popularity and democratized the usage of Large Language Models (LLMs). Recent studies have shown that a small subset of weights significantly impacts performance. Based on this observation, we introduce a novel PEFT method, called Gaussian noise Injected Fine Tuning of Salient Weights (GIFT-SW). Our method updates only salient columns, while injecting Gaussian noise into non-salient ones. To identify these columns, we developeda generalized sensitivity metric that extends and unifies metrics from previous studies. Experiments with LLaMA models demonstrate that GIFT-SW outperforms full fine-tuning and modern PEFT methods under the same computational budget. Moreover, GIFT-SW offers practical advantages to recover performance of models subjected to mixed-precision quantization with keeping salient weights in full precision.

Boyi Pang, Savva Ignatyev, Vladimir Ippolitov et al.

We suggest a new multi-modal algorithm for joint inference of paired structurally aligned samples with Rectified Flow models. While some existing methods propose a codependent generation process, they do not view the problem of joint generation from a structural alignment perspective. Recent work uses Score Distillation Sampling to generate aligned 3D models, but SDS is known to be time-consuming, prone to mode collapse, and often provides cartoonish results. By contrast, our suggested approach relies on the joint transport of a segment in the sample space, yielding faster computation at inference time. Our approach can be built on top of an arbitrary Rectified Flow model operating on the structured latent space. We show the applicability of our method to the domains of image, video, and 3D shape generation using state-of-the-art baselines and evaluate it against both editing-based and joint inference-based competing approaches. We demonstrate a high degree of structural alignment for the sample pairs obtained with our method and a high visual quality of the samples. Our method improves the state-of-the-art for image and video generation pipelines. For 3D generation, it is able to show comparable quality while working orders of magnitude faster.

Ilya Trofimov, Daria Voronkova, Eduard Tulchinskii et al.

We propose a new topological tool for computer vision - Scalar Function Topology Divergence (SFTD), which measures the dissimilarity of multi-scale topology between sublevel sets of two functions having a common domain. Functions can be defined on an undirected graph or Euclidean space of any dimensionality. Most of the existing methods for comparing topology are based on Wasserstein distance between persistence barcodes and they don't take into account the localization of topological features. The minimization of SFTD ensures that the corresponding topological features of scalar functions are located in the same places. The proposed tool provides useful visualizations depicting areas where functions have topological dissimilarities. We provide applications of the proposed method to 3D computer vision. In particular, experiments demonstrate that SFTD as an additional loss improves the reconstruction of cellular 3D shapes from 2D fluorescence microscopy images, and helps to identify topological errors in 3D segmentation. Additionally, we show that SFTD outperforms Betti matching loss in 2D segmentation problems.

Nikita Gushchin, Daniil Selikhanovych, Sergei Kholkin et al.

The Schrödinger Bridge (SB) problem offers a powerful framework for combining optimal transport and diffusion models. A promising recent approach to solve the SB problem is the Iterative Markovian Fitting (IMF) procedure, which alternates between Markovian and reciprocal projections of continuous-time stochastic processes. However, the model built by the IMF procedure has a long inference time due to using many steps of numerical solvers for stochastic differential equations. To address this limitation, we propose a novel Discrete-time IMF (D-IMF) procedure in which learning of stochastic processes is replaced by learning just a few transition probabilities in discrete time. Its great advantage is that in practice it can be naturally implemented using the Denoising Diffusion GAN (DD-GAN), an already well-established adversarial generative modeling technique. We show that our D-IMF procedure can provide the same quality of unpaired domain translation as the IMF, using only several generation steps instead of hundreds. We provide the code at https://github.com/Daniil-Selikhanovych/ASBM.

Nikita Gushchin, David Li, Daniil Selikhanovych et al.

Learning diffusion bridge models is easy; making them fast and practical is an art. Diffusion bridge models (DBMs) are a promising extension of diffusion models for applications in image-to-image translation. However, like many modern diffusion and flow models, DBMs suffer from the problem of slow inference. To address it, we propose a novel distillation technique based on the inverse bridge matching formulation and derive the tractable objective to solve it in practice. Unlike previously developed DBM distillation techniques, the proposed method can distill both conditional and unconditional types of DBMs, distill models in a one-step generator, and use only the corrupted images for training. We evaluate our approach for both conditional and unconditional types of bridge matching on a wide set of setups, including super-resolution, JPEG restoration, sketch-to-image, and other tasks, and show that our distillation technique allows us to accelerate the inference of DBMs from 4x to 100x and even provide better generation quality than used teacher model depending on particular setup. We provide the code at https://github.com/ngushchin/IBMD

Linar Samigullin, Sergei Shumilin, Evgeny Burnaev

History matching is a central inverse problem in reservoir engineering, where uncertain reservoir parameters must be calibrated against observations. Although automated history matching can reduce manual effort, practical deployment remains difficult because engineers must still configure heterogeneous workflows involving parameter selection, physically admissible bounds, optimizer choice, hyperparameter tuning, simulator execution, and diagnostic reporting. We propose PetroGraph, a multi-agent framework for intelligent reservoir history matching that decomposes this workflow into specialized agents for model review, experimental planning, parameterization, optimization, simulation, and summarization. The system combines large language model agents with domain-specific tools, retrieval-augmented access to simulator documentation, validation of modified ECLIPSE input decks, human-in-the-loop checkpoints, and an OPM Flow-based simulation backend. This design enables users to initiate and steer history matching through natural language while preserving explicit control over selected parameters and optimization settings. We evaluate PetroGraph on three reservoir models of increasing complexity: the synthetic SPE1 model, the faulted SPE9 benchmark, and the real-field Norne model. Using weighted normalized root mean square error as the objective, PetroGraph reduces the mismatch by 95% on SPE1, 69% on SPE9, and 13% on Norne. These results demonstrate that multi-agent orchestration can automate key decisions in history matching, lower the expertise barrier for operating complex simulation workflows, and provide a flexible foundation for extensible, domain-aware reservoir model adaptation.

Mikhail Menschikov, Matvey Iskornev, Alexander Kharitonov et al.

We introduce PersonalAI 2.0 (PAI-2), a novel framework, designed to enhance large language model (LLM) based systems through integration of external knowledge graphs (KG). The proposed approach addresses key limitations of existing Graph Retrieval-Augmented Generation (GraphRAG) methods by incorporating a dynamic, multistage query processing pipeline. The central point of PAI-2 design is its ability to perform adaptive, iterative information search, guided by extracted entities, matched graph vertices and generated clue-queries. Conducted evaluation over six benchmarks (Natural Questions, TriviaQA, HotpotQA, 2WikiMultihopQA, MuSiQue and DiaASQ) demonstrates improvement in factual correctness of generating answers compared to analogues methods (LightRAG, RAPTOR, and HippoRAG 2). PAI-2 achieves 4% average gain by LLM-as-a-Judge across four benchmarks, reflecting its effectiveness in reducing hallucination rates and increasing precision. We show that use of graph traversal algorithms (e.g. BeamSearch, WaterCircles) gain superior results compared to standard flatten retriever on average 6%, while enabled search plan enhancement mechanism gain 18% boost compared to disabled one by LLM-as-a-Judge across six datasets. In addition, ablation study reveals that PAI-2 achieves the SOTA result on MINE-1 benchmark, achieving 89% information-retention score, using LLMs from 7-14B tiers. Collectively, these findings underscore the potential of PAI-2 to serve as a foundational model for next-generation personalized AI applications, requiring scalable, context-aware knowledge representation and reasoning capabilities.

Roman Dyachenko, Nikita Gushchin, Kirill Sokolov et al.

Entropic optimal transport (EOT) in continuous spaces with quadratic cost is a classical tool for solving the domain translation problem. In practice, recent approaches optimize a weak dual EOT objective depending on a single potential, but doing so is computationally not efficient due to the intractable log-partition term. Existing methods typically resolve this obstacle in one of two ways: by significantly restricting the transport family to obtain closed-form normalization (via Gaussian-mixture parameterizations), or by using general neural parameterizations that require simulation-based training procedures. We propose Variational Entropic Optimal Transport (VarEOT), based on an exact variational reformulation of the log-partition $\log \mathbb{E}[\exp(\cdot)]$ as a tractable minimization over an auxiliary positive normalizer. This yields a differentiable learning objective optimized with stochastic gradients and avoids the necessity of MCMC simulations during the training. We provide theoretical guarantees, including finite-sample generalization bounds and approximation results under universal function approximation. Experiments on synthetic data and unpaired image-to-image translation demonstrate competitive or improved translation quality, while comparisons within the solvers that use the same weak dual EOT objective support the benefit of the proposed optimization principle.

Shirin Alanova, Kristina Kazistova, Ekaterina Galaeva et al.

The demand for efficient large language model (LLM) inference has intensified the focus on sparsification techniques. While semi-structured (N:M) pruning is well-established for weights, its application to activation pruning remains underexplored despite its potential for dynamic, input-adaptive compression and reductions in I/O overhead. This work presents a comprehensive analysis of methods for post-training N:M activation pruning in LLMs. Across multiple LLMs, we demonstrate that pruning activations enables superior preservation of generative capabilities compared to weight pruning at equivalent sparsity levels. We evaluate lightweight, plug-and-play error mitigation techniques and pruning criteria, establishing strong hardware-friendly baselines that require minimal calibration. Furthermore, we explore sparsity patterns beyond NVIDIA's standard 2:4, showing that the 16:32 pattern achieves performance nearly on par with unstructured sparsity. However, considering the trade-off between flexibility and hardware implementation complexity, we focus on the 8:16 pattern as a superior candidate. Our findings provide both effective practical methods for activation pruning and a motivation for future hardware to support more flexible sparsity patterns. Our code is available https://anonymous.4open.science/r/Structured-Sparse-Activations-Inference-EC3C/README.md .

Eduard Tulchinskii, Daria Voronkova, Ilya Trofimov et al.

Topological methods for comparing weighted graphs are valuable in various learning tasks but often suffer from computational inefficiency on large datasets. We introduce RTD-Lite, a scalable algorithm that efficiently compares topological features, specifically connectivity or cluster structures at arbitrary scales, of two weighted graphs with one-to-one correspondence between vertices. Using minimal spanning trees in auxiliary graphs, RTD-Lite captures topological discrepancies with $O(n^2)$ time and memory complexity. This efficiency enables its application in tasks like dimensionality reduction and neural network training. Experiments on synthetic and real-world datasets demonstrate that RTD-Lite effectively identifies topological differences while significantly reducing computation time compared to existing methods. Moreover, integrating RTD-Lite into neural network training as a loss function component enhances the preservation of topological structures in learned representations. Our code is publicly available at https://github.com/ArGintum/RTD-Lite

Milena Gazdieva, Petr Mokrov, Litu Rout et al.

Real-world image super-resolution (SR) tasks often do not have paired datasets, which limits the application of supervised techniques. As a result, the tasks are usually approached by unpaired techniques based on Generative Adversarial Networks (GANs), which yield complex training losses with several regularization terms, e.g., content or identity losses. While GANs usually provide good practical performance, they are used heuristically, i.e., theoretical understanding of their behaviour is yet rather limited. We theoretically investigate optimization problems which arise in such models and find two surprising observations. First, the learned SR map is always an optimal transport (OT) map. Second, we theoretically prove and empirically show that the learned map is biased, i.e., it does not actually transform the distribution of low-resolution images to high-resolution ones. Inspired by these findings, we investigate recent advances in neural OT field to resolve the bias issue. We establish an intriguing connection between regularized GANs and neural OT approaches. We show that unlike the existing GAN-based alternatives, these algorithms aim to learn an unbiased OT map. We empirically demonstrate our findings via a series of synthetic and real-world unpaired SR experiments. Our source code is publicly available at https://github.com/milenagazdieva/OT-Super-Resolution.

Ildar Abdrakhmanov, Evgenii Kanin, Sergei Boronin et al.

We propose a novel approach to data-driven modeling of a transient production of oil wells. We apply the transformer-based neural networks trained on the multivariate time series composed of various parameters of oil wells measured during their exploitation. By tuning the machine learning models for a single well (ignoring the effect of neighboring wells) on the open-source field datasets, we demonstrate that transformer outperforms recurrent neural networks with LSTM/GRU cells in the forecasting of the bottomhole pressure dynamics. We apply the transfer learning procedure to the transformer-based surrogate model, which includes the initial training on the dataset from a certain well and additional tuning of the model's weights on the dataset from a target well. Transfer learning approach helps to improve the prediction capability of the model. Next, we generalize the single-well model based on the transformer architecture for multiple wells to simulate complex transient oilfield-level patterns. In other words, we create the global model which deals with the dataset, comprised of the production history from multiple wells, and allows for capturing the well interference resulting in more accurate prediction of the bottomhole pressure or flow rate evolutions for each well under consideration. The developed instruments for a single-well and oilfield-scale modelling can be used to optimize the production process by selecting the operating regime and submersible equipment to increase the hydrocarbon recovery. In addition, the models can be helpful to perform well-testing avoiding costly shut-in operations.

Marina Pominova, Ekaterina Kondrateva, Maxim Sharaev et al.

ABIDE is the largest open-source autism spectrum disorder database with both fMRI data and full phenotype description. These data were extensively studied based on functional connectivity analysis as well as with deep learning on raw data, with top models accuracy close to 75\% for separate scanning sites. Yet there is still a problem of models transferability between different scanning sites within ABIDE. In the current paper, we for the first time perform domain adaptation for brain pathology classification problem on raw neuroimaging data. We use 3D convolutional autoencoders to build the domain irrelevant latent space image representation and demonstrate this method to outperform existing approaches on ABIDE data.