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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.
Yu Z., Wang J., Wang Z. et al., Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 2026 Vol. 384 P. 1–16
The integration of data-driven and knowledge-driven approaches in generative geospatial modelling (GGM) is often hindered by their mathematical incompatibilities. Here, we propose a geometric algebra (GA)-based framework that employs a unified multi-vector representation to fuse heterogeneous data and diverse knowledge. The framework facilitates structured reasoning and hypothesis generation through a task-adaptable, five-stage cycle: representation, reasoning, ...
Added: August 13, 2026
Cham: Springer, 2026.
This book constitutes the proceedings of the 10th International Workshop Empowering Novel Geometric Algebra for Graphics and Engineering, ENGAGE 2025, held in conjunction with Computer Graphics International conference, CGI 2025, in Hong Kong, China, on July 14, 2025.
The 14 full papers included in this volume were carefully reviewed and selected from 16 submissions. The papers ...
Added: August 13, 2026
Ratnikov F., European Physical Journal: Special Topics 2026 P. 1–10
EEG recordings are often affected by the loss or corruption of individual channels due to electrode detachment, poor scalp contact, or external interference. Such channels must be accurately reconstructed before further analysis. In this study, we investigate Next-Generation Reservoir Computing (NG-RC) as a data-driven approach for reconstructing corrupted EEG channels and compare its performance with ...
Added: August 12, 2026
Budkov Y., Kalikin N., Journal of Chemical Physics 2026 Vol. 165 Article 064506
A self-consistent statistical-mechanical theory of the Hall effect in electrolyte solutions is developed by extending the self-consistent Debye–Hückel–Onsager (SCDHO) framework to crossed electric and magnetic fields. The theory incorporates non-local ionic charge distributions via Slater-type form factors, regularizing the Coulomb interaction at short range, and accounts for dielectric friction through ion-specific coefficients, employing experimental values ...
Added: August 12, 2026
Minets M., Krasnozhenov G., Trofimova E. et al., PeerJ Computer Science 2026 Vol. 12 Article e4063
This article presents CAD2TechSpec, a novel framework for automating design processes within computer-aided design (CAD) systems by leveraging multimodal large language models (LLMs). The framework enables the analysis and generation of detailed design specifications, including the automated creation of machining process plans. Our system architecture combines 3D model rendering, dimensionality reduction techniques, and the capabilities ...
Added: August 12, 2026
Мизинов П. В., Journal of Computer Virology and Hacking Techniques 2023 No. 20 P. 383–396
Biometric vein recognition systems are vulnerable to presentation attacks. Traditionally, researchers have used a near-infrared (NIR) drawing of the user’s vascular bed to create a presentation attack instrument (PAI). This paper investigates the feasibility of using free software to capture a venous pattern of the hand without NIR under normal lighting conditions and to create ...
Added: August 11, 2026
Trubochkina N. K., М.: Издательство «Юрайт», 2026.
This textbook is designed to develop students' holistic understanding of modern production processes and methods for their analysis and management using machine learning technologies. In the context of the fourth industrial revolution, where traditional engineering disciplines are inextricably intertwined with intelligent data processing methods, there is a growing need for specialists capable of integrating knowledge ...
Added: August 8, 2026
Фирсанова В. И., ACM, 2026.
The inclusion of autistic people can be augmented by a mobile app that provides information without a human mediator making information perception more liberating for people in the spectrum. This paper is an overview of a doctoral work dedicated to the development of a web-based mobile tool for supporting the inclusion of people on the ...
Added: August 4, 2026
Фирсанова В. И., Хлусова Я. К., CEUR Workshop Proceedings, 2025.
Knowledge graphs are widely used in Retrieval Augmented Generation (RAG) and Explainable AI (XAI), since they can illustrate semantic relationships generated by Large Language Models (LLMs). Recent studies focus on generating knowledge graphs from unstructured data to improve RAG performance; however, they do not explain the underlying graph structure. The analysis of synthetic graphs behind ...
Added: August 4, 2026
Belomestny D., Gasnikov A., Gladin E. et al., Russian Mathematical Surveys 2026 Vol. 81 No. 4(490) P. 3–90
Reinforcement learning (RL) is increasingly grounded in tools from probability, optimization, and operator theory. This survey organizes the mathematical structures that underpin the design and analysis of modern algorithms in RL. We begin from Markov decision processes (MDPs) and the Bellman operators, emphasizing contraction mappings, monotonicity, and fixed-point theory that yield convergence guarantees and rates ...
Added: August 3, 2026
Chepovskiy A., М.: Мастерская Печати Идей, 2026.
The textbook presents methods and algoгithms for automatic analysis
of соrроrа of texts in natural languages. It is intended fоr sfudenБ of
methods of processing texts in паtчrаl languages and creating training
arays of texts.
Fоr students, graduate students and researchers studying methods
of computational linguistics and word processing. ...
Added: August 1, 2026
Ponomarenko A., / Series Computer Science "arxiv.org". 2025.
This paper addresses the challenge of merging hierarchical navigable small world (HNSW) graphs, a critical operation for distributed systems, incremental indexing, and database compaction. We propose three algorithms for this task: Naive Graph Merge (NGM), Intra Graph Traversal Merge (IGTM), and Cross Graph Traversal Merge (CGTM). These algorithms differ in their approach to vertex selection ...
Added: July 30, 2026
Уилкокс П., Romanov A., М.: ДМК Пресс, 2025.
Книга, которую вы держите в руках, продолжает серию «Книжная полка истового
инженера», которая издается при поддержке компании YADRO.
Данная книга представляет собой учебник по теоретическим основам продвинутой
функциональной верификации и содержит лучшие практики, используемые в настоящее
время. В ней подробно описана унифицированная методология верификации
(UVM) и раскрыты такие темы, как функциональный виртуальный прототип, функциональное
покрытие, утверждения, формальная верификация, тестбенчи, косимуляция,
эмуляция, аппаратное ...
Added: July 30, 2026
Voropaeva D., S. Novikova, I. Stenina et al., Solid State Ionics 2026 Vol. 445 Article 117288
Composite gel polymer electrolytes based on a perfluorinated sulfonic acid cation-exchange MF-4SC membrane
containing surface-sulfonated nanoparticles of aluminum oxide, cerium (IV) oxide, and titanium oxide (sAl2O3,
sCeO2, and sTiO2, respectively) were prepared by casting from a dispersion in N,N-dimethylformamide and
plasticized with a 1,3-dioxolane/1,2-dimethoxyethane mixture. The influence of the filler nature on ionic conductivity,
solvent uptake, activation energy, lithium ...
Added: July 30, 2026
Mikhaylets E. V., Razorenova A. М., Chernyshev V. L. et al., Scientific Reports 2026 Vol. 16 Article 23560
Meditation offers a naturalistic paradigm for studying introspection, yet the neural dynamics of advanced tantric practices remain largely unexplored. Buddhist Highest Yoga Tantra (BHYT) comprises a sequence of eight dissolution stages culminating in the “clear light” state. We recorded EEG during eyes-closed BHYT meditation performed in monasteries and hermitages (51 sessions from 36 male practitioners; ...
Added: July 29, 2026
Думкин Н. А., Alexandrov D., Прозорский М. А., Труды Института системного программирования РАН 2026 Т. 38 № 1 С. 255–274
A theoretically sound approach to adaptive client-side video fragment restoration is proposed using
machine learning and scene analysis methods. The method includes a formal problem statement, a finite-state
machine model for decision making, a restoration cost function, and a new stage in video preparation: scene
dynamics assessment followed by recording a feature in an HLS playlist. This feature ...
Added: July 27, 2026
Cham: Springer, 2026.
This open access set, LNAI 16688-16689, constitutes the proceedings of the 13th International Joint Conference, IJCAR 2026, held in Lisbon, Portugal, during July 26–29, 2026.
The 41 full research papers and 8 short papers included in these two volumes were carefully reviewed and selected from 112 submissions. The papers cover the following topical sections:
Part I: Theorem ...
Added: July 26, 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
Krasavin M., Peshkov A., Lukin A. et al., International Journal of Molecular Sciences 2022 Vol. 23 No. 19 Article 11579
Starting from a screening hit, a set of analogs was synthesized based on a 4-(2-aminoethyl)piperidine core not associated previously with trace amine-associated receptor 1 (TAAR1) modulation in the literature. Several structure–activity relationship generalizations have been drawn from the observed data, some of which were corroborated by molecular modeling against the crystal structure of TAAR1. The ...
Added: February 8, 2024