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BigSolDB 2.0, dataset of solubility values for organic compounds in different solvents at various temperatures
Scientific data. 2025. Vol. 12. Article 1236.
Krasnov L., Malikov D., Kiseleva M., Tatarin S., Sosnin S., Bezzubov S.
Solubility is one of the key properties of organic compounds that determines their applications in chemistry, materials science and pharmaceuticals. However, predicting solubility values in any solvent except water from a molecular structure still remains a challenging task in modern cheminformatics, not least due to the lack of large and diverse datasets. In this study, we present a dataset containing 103944 experimental solubility values within a temperature range from 243 to 425 K for 1448 organic compounds measured in 213 individual solvents extracted from 1595 peer-reviewed articles. The molecular structures of solutes and solvents as well as solubility data are standardized and provided in a machine-readable format, allowing straightforward data-driven analysis. We have also developed a web-tool for interactive visualization and search within the dataset. This dataset can serve as a comprehensive benchmark for developing machine learning for predicting solubility.
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Лукьяненко Д. В., Ragimova A., Мухорина А. et al., European Physical Journal: Special Topics 2026 P. 1–24
Electronic health records (EHRs) contain vast volumes of clinical information that encode complex relationships between diseases. Traditional approaches to the analysis of interrelated or co-occurring diseases have focused on pairwise associations between diagnoses, missing the higher-order structures that characterise multimorbid patients. The present paper offers a narrative review of existing statistical, machine-learning, and artificial intelligence ...
Added: August 20, 2026
Mazur D., Brandyshev P., Doronin S. V. et al., Electrochimica Acta 2026 Vol. 577 Article 149729
The electric double layer (EDL) at a single-crystal metal surface is controlled not only by the electrolyte composition and the electrode potential, but also by the atomic structure of the surface itself. This makes the Ag(hkl)/NaF interface a stringent test for continuum theories of the EDL. In the third part of our series, we examine ...
Added: August 20, 2026
CEUR-WS.org, 2026.
The second edition of the Generative Code Intelligence Workshop (GeCoIn 2026) was held in conjunction with the 35th International Joint Conference on Artificial Intelligence (IJCAI-ECAI 2026), in Bremen, Germany, August 16, 2026. The workshop arose from the desire to bring together a research community that has, in recent years, witnessed rapid progress in the application ...
Added: August 20, 2026
Ryumina E., Aksenov A., Koryakovskaya D. et al., IEEE Access 2026 Vol. 14 P. 124759–124778
Psychological characteristic estimation from multimodal in-the-wild behavior is usually studied using separate corpora, each annotated for a single target task. Such annotation fragmentation limits cross-task learning and cross-domain generalization across affective, dispositional, and interactional phenomena. To address this problem, we use emotion, apparent personality trait, and ambivalence recognition as representative tasks and introduce MM-PSYCHE, a ...
Added: August 20, 2026
Association for Computational Linguistics, 2026.
19th Conference of the European Chapter of the Association for Computational Linguistics, Workshop on Linguistic Analysis for Health (2026) ...
Added: August 19, 2026
Vlasenko D., Saranskaia I., Zakharov D., European Physical Journal: Special Topics 2026 P. 1–16
Hypergraphs provide a natural framework for representing neurophysiological interactions distributed across sets of sensors. A key methodological question is how hyperedges should be defined from frequency-resolved electroencephalography/magnetoencephalography (EEG/MEG) data. We demonstrate a construction strategy in which hyperedges are obtained from canonical coherence (caCOH), an extension of coherence that estimates coupling between multidimensional signal spaces. To ...
Added: August 18, 2026
Moshkin A., Fedorov M., Arlazarov V. et al., Algorithms 2026 Vol. 19 No. 7 Article 523
Artificial intelligence (AI) technologies, which are being actively developed in modern medicine today, increase the speed and quality of patient care. This article mainly seeks to demonstrate the use of various options of computer analysis of clinical images to solve practical problems of increasing the efficiency of routine diagnostics using retrospective analysis, as well as ...
Added: August 17, 2026
CHEN Y., Howlett R. J., Tanaka S. et al., Springer, 2026.
The Smart Innovation, Systems and Technologies book series encompasses the topics of knowledge, intelligence, innovation and sustainability. The aim of the series is to make available a platform for the publication of books on all aspects of single and multi-disciplinary research on these themes in order to make the latest results available in a readily-accessible ...
Added: August 16, 2026
Khorunzheva K., Postnikov E., Zakharov D., Chaos, Solitons and Fractals 2026 Vol. 212 No. 2 P. 1–12
Identification of coherent states of spiking neural networks is a fundamental problem of
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the crystallographic ideas of processing periodic structures to the analysis of various
states of spiking neuronal networks. In particular, the introduced approach is based on
the application of two-dimensional Fourier transform to rasterplots. By the position ...
Added: August 13, 2026
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.
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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
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
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
Malikov D., Krasnov L., Kiseleva M. et al., Scientific data 2026 Vol. 13 Article 727
Solubility is a crucial property of organic compounds, impacting their potential applications in synthetic chemistry, materials science and drug design. Moreover, in technological processes mixtures of solvents are often utilized, making the solubility assessment more complicated. Predicting solubility values in mixtures of solvents from a molecular structure can help to address this issue, although a ...
Added: May 19, 2026
Derkacheva A., Sakirkina M., Kraev G. et al., /. 2026.
Comprehensive data on natural hazards and their consequences are crucial for effective for risk assessment, adaptation planning, and emergency response. However, many countries face challenges with fragmented, inconsistent, and inaccessible data, particularly regarding local-scale events. To address this data gap in Russia, we developed an end-to-end processing pipeline that scrapes news from various online sources, ...
Added: April 28, 2026
Makarov D. M., Kalikin N., Gurikov P. et al., Journal of Supercritical Fluids 2026 Vol. 235 Article 106979
Supercritical CO2 (scCO2 ) is an environmentally friendly solvent, but its low polarity limits the solubility of polar compounds. Cosolvents are commonly used to enhance solvation capability, yet comprehensive datadriven studies are scarce. We compiled the largest dataset to date — 4401 experimental solubility records with 22 cosolvents for 93 nonionic solutes, plus 4855 records ...
Added: April 19, 2026