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Molecular modeling in synthesis: from statistical methods to quantum chemistry and practical applications
Russian Chemical Bulletin. 2024. Vol. 73. No. 5. P. 1093–1108.
I. V. Svitanko, Pivina T. S.
The review gives a retrospective of methods for molecular modeling of the structures, mechanisms of chemical reactions, and properties of organic compounds. The development and advancement of the ideology of preliminary modeling of the structures and formation mechanisms of reaction products in the planning of any synthesis is a relevant task in this fi eld of science. Some results of the practical application of this paradigm are considered.
Alexandrov D., Vasilevsky V., Rezunik L. et al., Труды Института системного программирования РАН 2026 Т. 38 № 5 С. 73–90
Large language models demonstrate limitations in tasks that require precise information retrieval from very long input sequences. This limitation affects code generation in large object-oriented systems, where correctness depends on complex inter-class dependencies and the analysis of long execution traces that exceed standard context window sizes. This paper presents JavaCapsule, a technology for automated generation ...
Added: October 12, 2026
Singapore: Springer Singapore, 2026.
This volume presents the Proceedings of the 34th IUPAP Conference on Computational Physics (CCP2023), held in Kobe, Japan on August 4–8, 2023. It offers a collection of peer-reviewed articles that highlight recent developments in computational and simulation research across various areas of physics. Key topics include the use of data science, quantum computing, and machine ...
Added: October 12, 2026
Zykov S. V., Ермаков С. Р., Современные наукоемкие технологии 2026 № 9 С. 43–53
При федеративном обучении с неоднородными клиентскими данными и переменными задержками запоздавшие обновления могут ухудшать качество модели, а обмен параметрами с глобальным сервером увеличивает сетевую нагрузку. Целью исследования является разработка и теоретико-экспериментальное обоснование метода и алгоритмов адаптивного федеративного обучения с учетом распределенного запаздывания клиентских обновлений. Для обоснования разрабатываемых решений использованы событийная и непрерывная модели градиентных обновлений, ...
Added: October 11, 2026
Shi R., Yu Y., Chibisov A., International Journal of Hydrogen Energy 2025 Vol. 107 P. 52–62
Cyanide containing wastewater can cause livestock death and reduce agricultural production and electrochemical reduction of cyanide (CNRR) is a promising way to eliminate its harm and turn waste into valuable products. However, the reaction mechanism and function of electrocatalysts for CNRR have not been fully understood yet. Herein we identify a two-dimensional (2D) conductive copper-organic ...
Added: October 11, 2026
Брычков М. Е., Незнанов А.А., Программирование 2026 № 4 С. 50–66
The matrix profile (MP) quickly became one of the most important time series preprocessing methods when it was introduced in 2016, facilitating the solution of a wide range of time series analysis problems, in particular anomaly and pattern detection problems. The high significance has led to the emergence of various tools for MP calculating, but ...
Added: October 9, 2026
Aleskerov F. T., Вайншток А. П., Делахова А. М. et al., Информационные процессы 2026 Т. 26 № 3 С. 895–913
The development and effective management of territorial entities are priority issues for all states, particularly in the context of the digital transformation of public administration. Over the past decade, the integration of information technologies into municipal and regional planning has significantly altered approaches to strategic development, service delivery, and public engagement. This paper describes the ...
Added: October 9, 2026
Stepanyants V., Andrey V. Fizulin, Chibirov A. et al., FUTURE TRANSPORTATION 2026 Vol. 6 No. 5 Article 225
Reliable Vehicle-to-Everything (V2X) evaluation requires propagation models that represent terrain and multilevel infrastructure. Most integrated vehicular simulators still rely on planar models, but the magnitude of the resulting bias is unclear. This study quantitatively compares flattened two-dimensional (2D) and terrain-aware three-dimensional (3D) variants of three scenarios using identical Sionna RT settings. The pipeline combines OpenStreetMap ...
Added: October 8, 2026
Люксембург А. А., УРСС, 2005.
Изучается возможность автоматизированного построения математических теорий. Рассматривается дедуктивная система, основанная на языке логики предикатов первого порядка, объектами системы являются математические выражения или формулы, которые описывают математические объекты или их свойства. В дедуктивной системе выводятся математические определения и теоремы. Для доказательства теорем используются методы автоматического доказательства. Разработан алгоритм, выводящий часть формул системы. Для решения задачи используется аппарат математической ...
Added: October 7, 2026
Groshev Maksim, Rybakov Petr, Teterin N. et al., Sensors 2026 Article 6171
Manual assessment of soybean yield components, such as pod number, is laborious, time-consuming, and subjective. Existing computer-vision approaches based on object detection or instance segmentation perform poorly on close-range RGB imagery of soybean canopies due to severe occlusions, ambiguous plant boundaries, and the high cost of bounding-box annotation. To address these challenges, we propose a ...
Added: October 7, 2026
Aleskerov F. T., Chaika E., Дерендяев А. Б. et al., Procedia Computer Science 2026 No. 287 P. 590–595
Under conditions of dynamic socio-economic changes, effective planning and decision-making are key factors in ensuring a high quality of life for the population in territories. This paper presents a decision support system for territorial administrations for the development and implementation of sustainable development strategies, using one of the regions of the Russian Federation – the ...
Added: October 7, 2026
Томск: Издательство Томского государственного университета, 2026.
Материалы сборника Шестнадцатой Международной конференции «Новые информационные
технологии в исследовании сложных структур» (Москва, 21–25 сентября 2026 г.) ориентированы на
широкий круг специалистов, работающих на стыке теории информации, системного анализа и
прикладных предметных областей. В издание вошли результаты исследований, посвящённые
моделированию дискретных и стохастических структур управления и связи, разработке
высокопроизводительных вычислительных и телекоммуникационных систем, а также вопросам
цифровой трансформации образования, архитектурно-градостроительного проектирования,
экологического ...
Added: October 6, 2026
Серебренников Д. А., Belov A. V., Информационные технологии и вычислительные системы 2026 № 3 С. 157–169
В условиях роста стоимости энергоресурсов и необходимости повышения энергоэффективности производственных процессов особую актуальность приобретает задача оптимизации энергопотребления промышленных предприятий. В данной работе рассматривается подход к управлению энергозатратами машиностроительного предприятия на основе методов многокритериальной оптимизации. Постановка задачи включает несколько целевых функций: минимизацию энергопотребления, минимизацию стоимости электроэнергии с учётом тарифных ограничений и максимизацию производственной эффективности. Для решения ...
Added: October 5, 2026
Kuninets A., IEEE Transactions on Information Theory 2026 P. 1–1
In this work we study the applicability of Quasi-Cyclic Subfield Subcodes of Dual Elliptic (QC-SSDE) codes for integration into code-based cryptographic schemes. Detailed algorithms are provided for constructing parity-check matrices as well as block-circulant parity-check matrices for this family of codes, accompanied by empirical results that enable the construction of QC-SSDE codes with predetermined dimensions. ...
Added: October 3, 2026
Zykov S. V., Уфимцев Г. А., Моделирование, оптимизация и информационные технологии 2026 Т. 14 № 8 С. 1–13
Информационные системы формируют большие объёмы событийных журналов, которые используются для анализа работы приложений и сервисов. При этом события могут поступать в аналитический контур позже момента их фактического возникновения и не в исходном порядке. Такая рассинхронизация приводит к ошибкам при построении агрегированных временных показателей, а регулярный полный пересчёт многомерного аналитического куба требует значительных вычислительных затрат. Целью ...
Added: October 2, 2026
Polarization of opinions in the group: a modeling algorithm considering the dynamics of social bonds
Chebotarev V., Andreyuk D., Elizarova Anastasiya et al., Procedia Computer Science 2022 Vol. 213 No. C P. 596–601
The dynamics of opinion in a group are of interest for a number of practical purposes. In particular, consensus helps and polarization of opinions hinders cohesive teamwork. Existing approaches for modeling opinion dynamics mostly do not take into account the dynamism of social relations in a group. This paper proposes an algorithm and a program ...
Added: October 2, 2026
Konstantinov A., Elizarova Anastasiya P., Utkin L., Computing, Telecommunications and Control 2026 Vol. 19 No. 1 P. 16–25
Decision trees and their ensemble extensions, such as random forests, are widely used as classification models due to their simplicity and interpretability. However, in many real-world tasks where class labels overlap in the feature space, standard decision trees rely on hard splits that create fragile decision boundaries. In these regions, small perturbations in the input ...
Added: October 2, 2026
Zhukov A., Chen F., Zeng Y. et al., Nanoscale 2026 Vol. 18 No. 36 P. 19223–19253
Colloidal semiconductor nanocrystals have emerged as promising materials for next-generation light-emitting diodes (LEDs) owing to their solution processability, tunable emission wavelengths, narrow emission linewidths, and high photoluminescence quantum yields. Among them, anisotropic nanocrystals, including one-dimensional nanorods (NRs) and two-dimensional nanoplatelets (NPLs), offer additional opportunities for controlling transition dipole moment orientation and light out-coupling efficiency. These ...
Added: October 2, 2026
Мальцева В. Е., Ananyev I., Milevskii N. et al., Molecular Systems Design and Engineering 2026 Vol. 11 No. 7 P. 691–704
The use of hydrophobic deep eutectic solvents (DESs) as extractants for metal ion separation is largely due to the ease of their preparation and the possibility of modifying them depending on the composition of the metal mixture to be separated. However, the most common approach to DES modification involves the replacement of the extractant, while ...
Added: October 2, 2026
Vanhaelen Q., Lin Y., Zhavoronkov A., ACS Medicinal Chemistry Letters 2020 Vol. 11 No. 8 P. 1496–1505
Generative adversarial networks (GANs), first published in 2014, are among the most important concepts in modern artificial intelligence (AI). Bridging deep learning and game theory, GANs are used to generate or “imagine” new objects with desired properties. Since 2016, multiple GANs with reinforcement learning (RL) have been successfully applied in pharmacology for de novo molecular design. Those ...
Added: June 1, 2026
Guo Z., Jiang T., Wang G. et al., Journal of Computational and Applied Mathematics 2025 Vol. 463
The introduction of quaternions in the quantum chemistry framework provides new ideas for solving some of the difficulties encountered in traditional approaches and is expected to expand the scope of quantum chemistry research. This paper investigates the eigenvalue problem of a Hermitian quaternion matrix by means of the complex representation of a quaternion matrix. This ...
Added: December 16, 2024
Konshina A., Bocharov E., Konovalova E. et al., International Journal of Molecular Sciences (Швейцария) 2024 Vol. 25 No. 21 Article 11370
Non-immunoglobulin-based scaffold proteins (SPs) represent one of the key therapeutic
target-specific and high-affinity binders in modern medicine. Among their cellular targets are signaling
receptors, in particular, receptor tyrosine kinases, whose dysfunction leads to the development
of cancer and other serious diseases. Successful applications of SPs have been reported for
HER receptor type 2 (HER2), a member of the human ...
Added: December 9, 2024
Svitanko I. V., Novikov F. N., Medvedev M. G., , in: XXII Mendeleev Congress on General and Applied Chemistry, October 7-12, 2024, Federal Territory “Sirius”, Russia. Book of abstracts in 7 volumesVol. 5.: “Admiral Print” LLC, 2024.
ADD-ONS TO MOLECULAR MODELING METHODS: IMPROVEMENT IN ACTIVITY PREDICTION ...
Added: October 14, 2024
Fedulova A., Armeev G., Romanova T. et al., Wiley Interdisciplinary Reviews: Computational Molecular Science 2024 Vol. 14 No. 4 Article e1728
Understanding the function of eukaryotic genomes, including the human genome, is undoubtedly one of the major scientific challenges of the 21st century. The cornerstone of eukaryotic genome organization is nucleosomes—elementary building blocks of chromatin about 10 nm in size that wrap DNA around an octamer of histone proteins. Nucleosomes are integral players in all genomic processes, ...
Added: August 29, 2024
Yaremenko I., Fomenkov D., Budekhin R. et al., Journal of Organic Chemistry 2024 Vol. 89 No. 8 P. 5699–5714
Four heteroatoms dance in the cascade of four pericyclic reactions initiated by ozonolysis of C═N bonds. Switching from imines to semicarbazones introduces the fifth heteroatom that slows this dance, delays reaching the thermodynamically favorable escape path, and allows efficient interception of carbonyl oxides (Criegee intermediates, CIs) by an external nucleophile. The new three-component reaction of ...
Added: June 3, 2024