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Physics-Informed Bayesian Optimization for Conformational Ensemble Augmentation
Journal of Chemical Information and Modeling. 2025. Vol. 65. No. 12.
Springer, 2020.
Added: September 18, 2026
Sánchez Ansola E., Rosete Suárez A., S. González L. et al., Anales de la Academia de Ciencias de Cuba (Куба) 2024 Vol. 14 No. 2 Article e1596
Added: September 18, 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
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
Сень В. Д., Филатова Н. В., Шилов Г. В. et al., Известия РАН. Серия химическая 2023 Т. 72 № 7 С. 1680–1687
New platinum(IV)-aminoxyl complexes (PAC) 2a,b have been synthesized, containing aminoxyl radical with antioxidant properties in one of equatorial position, and axial ligands are represented by dichloroacetate, capable of inhibiting energy production through glycolysis in tumor cells. Complexes 2a,b are characterized by moderate lipophilicity (lg Pow ~2) and differ in the redox properties of aminoxyls. Cytotoxic ...
Added: September 14, 2025
Molostvov V., Advances in Systems Science and Applications 2025 Vol. 25 No. 1 P. 1–11
A two-criteria vector optimization problem – finding Pareto-optimal solutions in linear systems with interval uncertainty of coefficients – is considered. The problem of resource allocation to multiple activities is investigated. The uncertainty-adjusted income is a bilinear function, linear by strategy under fixed uncertainty and by uncertain parameters under fixed strategy. Guaranteed income is a linear ...
Added: August 26, 2025
Morozov V., Башара В. О., Емельяненко М. В., В кн.: Параллельные вычислительные технологии – XIX всероссийская научная конференция с международным участием, ПаВТ’2025, г. Москва, 8–10 апреля 2025 г. Короткие статьи и описания плакатов.: Челябинск: Издательский центр ЮУрГУ, 2025. С. 193–210.
Error correction in the secret key is a mandatory step in quantum key distribution (QKD) protocols. Usually, modern error-correcting codes are used for its implementation. Imperfections of the hardware used in QKD systems lead to bit flipping errors in the channel. Moreover, such systems are characterized by an asymmetric distribution of such errors. Taking into ...
Added: June 3, 2025
Panos Pardalos, Valery Kalyagin, Mario R. Guarracino, Computational Management Science 2024 Vol. 21 No. 1 Article 35
Big data has become an integral part of modern networks. With the increasing amount of data generated by devices, machines, and applications, networks are constantly being challenged to handle and process this data in a timely and efficient manner. The size, complexity, and variety of data in networks are increasing rapidly, which requires new approaches ...
Added: February 22, 2025
Tyukina S., Velmiskina J., Dmitrienko A. et al., The Journal of Physical Chemistry Letters 2024 Vol. 15 No. 7 P. 2105 – 2110
Added: October 29, 2024
Krivoshchapov N., Medvedev Michael G., Journal of Chemical Information and Modeling 2024 Vol. 64 No. 11 P. 4542–4552
Added: October 29, 2024
Novikov M., Bobrova A., Mezentsev I. et al., The Journal of Organic Chemistry 2020 Vol. 85 No. 10 P. 6295–6308
Efficient routes toward activation of gem-chlorofluorocyclopropane-derived (2-fluoroallyl)boronates for allylboration of various ketones including functionalized and low-reactive ones were developed. Increasing the boron electrophilicity by the transformation of a boronate moiety into a borinic ester with nBuLi/trifluoroacetic anhydride (TFAA) makes (2-fluoroallyl)boration of acetyl arenes/hetarenes and aliphatic ketones possible with high diastereoselectivity. For low-reactive or sterically hindered ketones (e.g., ...
Added: September 24, 2024
Stanislav I. Bezzubov, Yakushev I., Medvedev A. et al., Crystal Growth & Design 2023 Vol. 23 No. 10 P. 7252–7265
A novel class of crystalline hydrogen peroxide adducts, peroxosolvates of zwitterionic sulfonic acids C2H7NO3S·H2O2 (1), p-C6H7NO3S·H2O2 (2), p-C6H7NO3S·0.5(H2O2) (3), m-C6H7NO3S·H2O2 (4), o-C6H7NO3S·H2O2 (5), C5H5NO3S·H2O2 (6), C12H8N2O3S·H2O2 (7), C8H17NO3S·2(H2O2) (8), C10H9NO4S·1.25(H2O2)·0.25(H2O) (9), C10H9NO4S·H2O2 (10), and C10H9NO4S·0.94(H2O2)·0.06(H2O) (11), were prepared from highly concentrated hydrogen peroxide, and their structures were determined by X-ray crystallography. In all compounds, first ...
Added: September 16, 2024
Molostvov V., Advances in Systems Science and Applications 2024 Vol. 24 No. 2 P. 103–115
This paper presents the development of computing tools for finding optimal structures of multi-currency deposits in terms of guaranteed risk under uncertain exchange rates. The approach utilizes Savage's minimax regret concept to calculate risk and guaranteed risk functions explicitly, assuming only the limits of possible changes in uncertain parameters are known. The Excel environment implements ...
Added: August 9, 2024
Sizov M., Shushkin M., Информационное общество 2024 № 6 С. 2–15
This study investigates the influence of digital technologies on conventional business processes and the competitive advantages of Kazakhstani companies in the FMCG sector. Additionally, it explores their contribution to innovativeness and productivity. A systematic literature review was conducted to achieve the research objective. The study results indicate that digital business processes possess unique characteristics, such ...
Added: May 14, 2024
Dranov E., Fedyanin D., , in: 2023 5th International Conference on Control Systems, Mathematical Modeling, Automation and Energy Efficiency (SUMMA)Vol. 5.: IEEE, 2023. P. 464–469.
The authors focus on a problem on equilibrium control in Cournout competition. Our approach uses Cognitive Approach to Reasoning. From one point of view agents plays a game with a fixed market size, and at the same time they have their own beliefs about what market size really is. It influence the equilibrium and the ...
Added: February 24, 2024
Springer, 2023.
This book constitutes the refereed proceedings of the 14th International Conference on Advances in Optimization and Applications, OPTIMA 2023, held in Petrovac, Montenegro, during September 18–22, 2023.
The 21 full papers included in this book were carefully reviewed and selected from 68 submissions. They were organized in topical sections as follows: mathematical programming; global optimization; continuous optimization; ...
Added: December 9, 2023
Cham: Springer, 2023.
This book presents the state of the art in the emerging field of data science which includes models for layered security, protection of large gathering sites, cancer diagnostics, self-driving cars and other applications with catastrophic consequences of wrong decisions. The manipulability of aggregation procedures for the case of large numbers of voters is analyzed from ...
Added: November 3, 2023