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Machine Learning Methods Application to Search for Regularities in Chemical Data
P. 375–380.
Kiselyova N. N., V.A. Dudarev, Stolyarenko A. V.
The possibility of searching for classification regularities in large arrays of chemical information by means of machine learning methods is discussed. Tasks peculiarities in inorganic chemistry and materials science are considered. The short review of these methods applications to inorganic chemistry and materials science is presented. The system for computer-assisted inorganic compounds design based on machine learning methods has been developed. The developed system usage makes it possible to predict new inorganic compounds and estimate some of their properties without experimental synthesis. The results of this information-analytical system application to inorganic compounds design are promising for new materials search.
Неверов В. Д., Красавин А. В., Vagov A. et al., Physical Review B: Condensed Matter and Materials Physics 2026 Vol. 113 P. 1–6
We develop a neural network approach to solve the self-consistent Bogoliubov-de Gennes equations in strongly disordered s-wave superconductors. The method accurately reproduces inhomogeneous gap distributions and generalizes to system sizes far larger than those used in training. It reduces computational scaling from O(N6 ) to O(N2), enabling quantitative analysis of percolation phenomena and the superconductor-insulator ...
Added: September 5, 2026
Zubov V., Вопросы лексикографии 2026 № 40 С. 64–86
The article addresses the problem of selecting and systematizing data for the study of pronunciation variation in contemporary Russian and proposes a solution in the form of a specialized database of codified equivalent pronunciation variants (e.g., simmétriya / simmetríya “symmetry”). The article presents a methodology for identifying, selecting, and organizing such variants into a database. ...
Added: July 23, 2026
Новиков Р. С., Novopashin M., Pozin B., Programming and Computer Software 2026 Vol. 52 No. 1 P. 28 – 38
Added: June 26, 2026
Toukach P., Smirnova N. S., Zdorovenko E. L. et al., Analytical Chemistry 2026 Vol. 98 No. 15 P. 10988–10996
Pyruvylation is one of the immunochemically relevant modifications of O-antigens in bacterial and fungal cells. Therefore, fast and relatively simple analytical methods for identifying this modification are highly demanded. 13C NMR spectroscopy is the best candidate for this purpose, but its successful application requires using reference structures and reliable databases. In this work, we collected ...
Added: May 25, 2026
Krasnov L., Malikov D., Kiseleva M. et al., Journal of Medicinal Chemistry 2026 Vol. 69 No. 8 P. 8838–8851
In this work, we developed a straightforward data-driven approach to predict the cytotoxicity of metal complexes based entirely on their (metal + ligands) composition. To this end, we have manually curated MetalCytoToxDB─a comprehensive experimental database comprising 26,500 IC50 values for 7050 metal complexes against 754 cell lines from 1921 articles. Based on these, machine learning ...
Added: April 23, 2026
Plesovskikh A., Journal of Applied Economic Research 2023 Т. 22 № 2 С. 323–354
Modern studies widely discuss the role of special economic zones in stimulating the economic growth and development of Russia, generating the necessary investment flows and increasing the country's innovative potential by expanding production in high-tech sectors of the economy with high added value. The purpose of the study is to model the process of generating ...
Added: April 13, 2026
Pakshin P., Legal Issues in the Digital Age 2026 Vol. 7 No. 1 P. 32–48
Artificial intelligence plays a significant role in automation, minimizing human intervention in fields such as medicine, art, and law. Despite the historically close relationship between art and technology, generative AI has expanded the potential for creative activity. A significant catalyst for this process has been the proliferation of pre-trained AI systems, which have accelerated the ...
Added: March 31, 2026
Gabdrahmanov R., Tsoy T., Martinez-Garcia E. et al., , in: Proceedings of the 21st International Conference on Informatics in Control, Automation and Robotics - (Volume 1) ICINCO 2024.: SciTePress, 2024. P. 511–518.
Computer simulations are growing in popularity in robotics research due to their near-zero cost of error and lower labor intensity. One of necessary components of a simulation, in addition to a robot model, is a model of a world in which the robot operates. While it is always possible to construct a world model manually, ...
Added: March 17, 2026
Semenikhin T., Kornilov M., Pruzhinskaya M. et al., , in: 26th International Conference, DAMDID/RCDL 2024, Nizhny Novgorod, Russia, October 23–25, 2024, Revised Selected Papers. Data Analytics and Management in Data Intensive Domains. (CCIS, volume 2641).: Springer, 2026. P. 211–219.
We considered two fundamentally different approaches to real-bogus classification within the Zwicky Transient Facility survey data. The first approach is based on neural networks that take sequences of object images as input. The second approach uses features extracted from light curves and classical machine learning methods. Several models for both approaches were tested. Quality metrics ...
Added: March 11, 2026
Alshanskaia E., Martynova O., Portnova G. et al., Mendeley 2024
Eyetracking and vegetatics data in a cognitive load task
Published: 10 July 2024| Version 1
Description
Raw eyetracking and vegetatics data in a cognitive load task with additional false feedback in the second block. ...
Added: March 6, 2026
Maltseva S. V., Бериков В. Б., Кладов Д. Е. et al., В кн.: Информатика и прикладная математика: Материалы X Международной научно-практической конференции (08.10 - 11.10.2025 г.)Т. 1: Сборник материалов часть 1.: Алматы: Институт информационных и вычислительных технологий КН МНВО РК, 2025. С. 227–232.
This paper examines the problem of clustering consumption patterns for a private household. An ensemble algorithm based on the Wasserstein metric was developed and applied to cluster daily load profiles. The proposed approach allows for identifying typical energy consumption scenarios and interpreting consumer behavior. Results from computational experiments using real data are presented. ...
Added: March 3, 2026
Toukach P., Arakelyan L. A., Egorova K. S. et al., Environmental Science and Technology Letters 2025 Vol. 12 No. 12 P. 1631–1635
Ionic liquids (ILs) are widely used in diverse scientific and industrial fields, yet many of these substances exhibit significant cytotoxicity, challenging their classification as “green solvents”. To facilitate access to established experimental cytotoxicity data on ILs, we present ILToxDB - a curated, open-access database containing 3844 cytotoxicity assay entries for 1224 ILs tested across 154 ...
Added: February 17, 2026
Kalyatin V., Интеллектуальная собственность. Авторское право и смежные права 2025 Т. 5 С. 53–59
Data annotation is an essential element of a database that ensures both the ability to efficiently search for information in the database and the training of artificial intelligence. This article is devoted to determining the place of annotation within the current civil legislation and addressing issues related to ensuring its legal protection. ...
Added: February 17, 2026
Arinin O. V., Bakhmach D. M., Katsnelson A. et al., , in: 2025 Systems of Signals Generating and Processing in the Field of on Board Communications.: IEEE, 2025. P. 1–5.
This research discusses the method of dataset collection automatization for microwave filter synthesis by integrating machine learning techniques, thus reducing development time. Utilizing the 3D electromagnetic analysis software package, the study involves simulation and collecting geometric parameters and amplitude-frequency characteristics from three variants of passband highly selective microstrip tworesonator combined filters with stepped impedance resonators. ...
Added: December 6, 2025
Krayushkin D. V., Казначеев П. А., Строганова С. М. et al., Геофизические процессы и биосфера 2025 Т. 24 № 3
During laboratory studies of many rock samples, it becomes necessary to develop an appropriate database. Adding new records and maintaining such databases is especially important when creating and updating mathematical and physical models describing hydrocarbon and ore deposits, gas storage facilities, engineering (in particular, transport, hydraulic, pipeline, etc.) structures, the development and operation of which ...
Added: September 21, 2025
Индаков Г. С., Казначеев П. А., Майбук З. Я. et al., Геофизические исследования 2025 Т. 26 № 2 С. 99–124
The paper studies the clusterability of acoustic emission pulses during high-temperature heating of sandstone sample preliminarily subjected to mechanical loading. Mechanical loading was applied in uniaxial mode up to load close to destructive with appearance of signs of large cracks on the surface. After that, samples were subjected to thermal treatment up to 650 °C ...
Added: September 19, 2025
Chepikov I., Karpov I., , in: 26th International Conference, AIED 2025, Palermo, Italy, July 22–26, 2025, Proceedings, Part I. Artificial Intelligence in Education. Posters and Late Breaking Results, Workshops and Tutorials, Industry and Innovation Tracks, Practitioners, Doctoral Consortium, Blue Sky, and WideAIED.: Springer, 2025. P. 352 – 358.
Modern LLM models such as BERT, ChatGPT, DeepSeek have shown great potential in solving various tasks, including text classification, text generation, analysis and summary of documents. In this paper, we show that these models close to classical ML approaches based on decision trees not only in text processing, but also in processing classical tabular data ...
Added: September 4, 2025
Wien: Association for Computational Linguistics, 2025.
Added: August 26, 2025
Delev A., Semakov S., , in: 2025 8th International Conference on Artificial Intelligence and Big Data (ICAIBD).: IEEE, 2025. P. 318–322.
Profit is one of the most important economic indicators of a company’s performance, and for every company it is necessary to allocate resources in such a way as to obtain the maximum possible profit. The profit maximization problem is usually a dynamic optimization problem. This article discusses an approach to solving the production expansion problem ...
Added: August 25, 2025
Fadeeva I., Forysenkova Anna A., Fomin A. et al., Inorganic Materials 2023 Vol. 59 No. 7 P. 765–769
Unsubstituted tricalcium phosphate (TCP) and Mn/Sr-cosubstituted TCP have been prepared by solid-state synthesis at 1200°C. The synthesized compounds have been characterized by X-ray diffraction, IR spectroscopy, and scanning electron microscopy. The results indicate that solid-state synthesis of TCP and Mn,Sr-TCP yields compounds with the whitlockite structure. We have determined their lattice parameters and demonstrated the ...
Added: August 13, 2025