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Lipophilicity Prediction with Multitask Learning and Molecular Substructures Representation
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Lukashina N., Аленичева А. Р., Vlasova E., Kondiukov A., Khakimova A., Magerramov E., Churikov N., Shpilman A.
Language:
English
Arteaga Moreano B. D., Chervov N., Poptsova M., Scientific Reports 2026 Vol. 16 No. 1 Article 4772
Accurate prediction of protein-protein interactions (PPIs) is fundamental to understanding biological processes and disease mechanisms. While deep learning offers a powerful alternative to costly experimental methods, existing approaches often overlook critical protein-surface information and rely on simplistic feature fusion techniques, thereby limiting performance. To address this, we introduce GSMFormer-PPI, a novel multimodal framework that integrates ...
Added: February 4, 2026
Котов Ф. И., Timokhin I., Ivanov F., , in: 2023 XVIII International Symposium Problems of Redundancy in Information and Control Systems (REDUNDANCY).: IEEE, 2023.
The Successive Cancellation List (SCL) algorithm is a widely used decoding technique in communication systems. However, constructing the critical set for SCL decoding is a challenging task, as it requires a large number of computations and can lead to significant decoding delays. In this paper, a new approach to critical set construction for SCL decoding ...
Added: January 26, 2026
Ivanov S., Borisov V., Ali S. et al., , in: 2025 IEEE XVII International Scientific and Technical Conference on Actual Problems of Electronic Instrument Engineering (APEIE).: IEEE, 2025. Ch. 127 P. 1–7.
This paper investigates the problem of detecting slow refrigerant leaks in a data center cooling system using a graph neural network. The study addresses the challenge of early fault identification, proposing a method for constructing a topological graph based on the engineering diagram, the physical layout, and the cause-and-effect relationships in the cooling system. This ...
Added: December 19, 2025
Yusupov V., Rakhuba M., Frolov E., , in: CIKM '25: Proceedings of the 34rd ACM International Conference on Information and Knowledge Management.: ACM, 2025. Ch. 1 P. 5469–5473.
In this work, we present a fast and effective Linear approach for updating recommendations in a scalable graph-based recommender system UltraGCN. Solving this task is extremely important to maintain the relevance of the recommendations under the conditions of a large amount of new data and changing user preferences. To address this issue, we adapt the ...
Added: October 3, 2025
Cham: Springer, 2025.
This book constitutes the refereed proceedings of 34th International Workshops which were held in conjunction with the 34th International Conference on Artificial Neural Networks and Machine Learning, ICANN 2025, held in Kaunas, Lithuania, September 9–12, 2025.
The 20 full papers and 8 abstracts included in this workshop volume were carefully reviewed and selected from 42 submissions. ...
Added: September 29, 2025
Artem B., Andreasyan A., Konovalov D. et al., Scientific Reports 2025 Vol. 15 Article 23119
G-quadruplexes (GQs) are non-canonical DNA structures encoded by G-flipons with potential roles in gene regulation and chromatin structure. Here, we explore the role of G-flipons in tissue specification. We present a deep learning-based framework for the genome-wide G-flipon predictions across 14 human tissue types. The model was trained using high-confidence experimental maps of GQ-forming sequences ...
Added: August 8, 2025
Shaitan A., Science China Information Sciences 2025 Vol. 68 No. 7 Article 170102
Artificial intelligence (AI) is revolutionizing the field of drug development, particularly in addressing key challenges such as drug response prediction, drug combination design, drug repositioning, and drug molecule generation. Traditional drug discovery is hindered by long timelines, high costs, and low success rates, necessitating innovative technologies to accelerate the process. AI technologies, such as deep ...
Added: June 25, 2025
Boldyrev A., Ratnikov F., Shevelev A., IEEE Access 2025 Vol. 13 P. 102390–102406
The rapid development of machine learning (ML) and artificial intelligence (AI) applications
requires the training of a large numbers of models. This growing demand highlights the importance of
training models without human supervision, while ensuring that their predictions are reliable. In response
to this need, we propose a novel approach for determining model robustness. This approach, supplemented
with a ...
Added: June 15, 2025
Podchufarov A., Galkina A. N., Ванина С. С. et al., Экономика и управление: проблемы, решения 2025 Т. 5 № 4 С. 61–74
Under modern conditions, the introduction of artificial intelligence technologies is becoming a significant factor in the development of high-tech industries. The article presents the results of a study of the prospects for the use of intelligent analytical systems in nuclear energy. The experience of foreign countries is analyzed and the features of successful projects using ...
Added: June 5, 2025
Ryzhova A., Sochenkov I., , in: Proceeding 2019 Ivannikov Ispras Open Conference (ISPRAS).: IEEE Computer Society, 2019. P. 60–67.
Added: May 1, 2025
Walton S., Klyukin V., Artemev M. et al., , in: 2025 IEEE/CVF Conference on Computer Vision and Pattern Recognition Workshops (CVPRW).: IEEE, 2025. P. 3328–3337.
Explicit density learners are becoming an increasingly popular technique for generative models because of their ability to better model probability distributions. They have advantages over Generative Adversarial Networks due to their ability to perform density estimation and having exact latent-variable inference. This has many advantages, including: being able to simply interpolate, calculate sample likelihood, and ...
Added: April 1, 2025
Derkach D., Artemev M., IEEE, 2025.
Added: April 1, 2025
Perelygin V., Kamelin A., Syzrantsev N. et al., Frontiers in Medicine 2025 Vol. 11 Article 1479717
Polygenic risk score (PRS) prediction is widely used to assess the risk of diagnosis and progression of many diseases. Routinely, the weights of individual SNPs are estimated by the linear regression model that assumes independent and linear contribution of each SNP to the phenotype. However, for complex multifactorial diseases such as Alzheimer’s disease, diabetes, cardiovascular ...
Added: March 4, 2025
Ivan Rubachev, Nikolay Kartashev, Gorishniy Y. et al., , in: Proceedings of the 13th International Conference on Learning Representations (ICLR 2025).: ICLR, 2025. P. 53831–53867.
Advances in machine learning research drive progress in real-world applications. To ensure this progress, it is important to understand the potential pitfalls on the way from a novel method's success on academic benchmarks to its practical deployment. In this work, we analyze existing tabular deep learning benchmarks and find two common characteristics of tabular data ...
Added: March 1, 2025
Danil Shaikhelislamov, Denis Turdakov, , in: 2022 Ivannikov Ispras Open Conference (ISPRAS).: IEEE, 2022. P. 31–36.
Social networks crawling is in the focus of active research the last years. One of the challenging task is to collect target nodes in an initially unknown graph given a budget of crawling steps. Predicting a node property based on its partially known neighbourhood is at the heart of a successful crawler. In this paper ...
Added: February 3, 2025
D. Shaikhelislamov, Lukyanov K., Severin N. et al., Journal of Mathematical Sciences 2024 Vol. 285 P. 234–244
Graph neural networks (GNNs) have shown great promise in a variety of tasks involving graph data, including recommendation systems. However, as GNNs become more widely adopted in practical applications, concerns have arisen about their vulnerability to adversarial attacks. These attacks can lead to biased recommendations, potentially causing economic losses and safety risks. In this work, ...
Added: February 3, 2025
W. Joseph MacInnes, Zhozhikashvili N., Feurra M., , in: First International Conference, AIiH 2024, Swansea, UK, September 4–6, 2024, Proceedings, Part II. Artificial Intelligence in Healthcare. LNCS, volume 14976Vol. 14976.: Springer, 2024. P. 221–234.
Convolutional Neural Networks (CNNs) match human performance in many visual tasks like the classification of images, however they may not simulate the underlying biological processes. We implemented a CNN to try replicate results from an object inversion experiment with Transcranial Magnetic Stimulation (TMS). After training on upright faces, the CNN model went through three stages ...
Added: January 28, 2025