?
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.
Language:
English
Aleksei Samarin, Nazarenko A., Nazarenko D. et al., Machine Learning and Knowledge Extraction 2026 Vol. 8 No. 10 Article 330
Automated microscopic image analysis is essential for quantitative microbiology, yet manual acquisition and generic recognition models struggle with morphological variability and scene artifacts. We address both ends of this pipeline. First, we present a low-cost, open-source acquisition system, based on an Arduino UNO R3 microcontroller and NEMA 17 stepper motors, that automates focusing, magnification, and ...
Added: October 14, 2026
Mamedov I., Fofanov M., Lukianchenko P. et al., IEEE Access 2026 No. 14 P. 26662–26671
DreamBooth-style personalization, which often relies on one or a few images, can memorize context (background, pose, lighting) rather than learning the subject’s identity, thereby reducing fidelity and limiting prompt-driven edits. P-LoRA (Probability LoRA) is introduced as a training-time modification that biases diffusion timestep sampling and utilizes importance weights, ensuring that the overall objective remains unchanged. ...
Added: October 14, 2026
Springer, 2026.
This book highlights cutting-edge research in the field of network science, offering scientists, researchers, students and practitioners a unique update on the latest advances in theory and a multitude of applications. It presents the peer-reviewed proceedings of the XIV International Conference on Complex Networks and their Applications (COMPLEX NETWORKS 2025). The carefully selected papers cover ...
Added: October 13, 2026
Springer, 2026.
This book offers a comprehensive overview of the latest research, innovations, and practical applications in the field of sustainability, with a focus on construction materials and their use in building and civil engineering structures. As an outcome of the 3rd International Conference on Sustainability: Developments and Innovations (ICSDI 2026), this book presents a selection of ...
Added: October 13, 2026
Dmitriev A., Kornilov V., Batienkov R., Lecture Notes in Civil Engineering 2026 Vol. 886 P. 249–255
Numerous studies have provided compelling evidence that the probability distribution of avalanche sizes follows a power law, and that 1/f noise is present in the stochastic dynamics of landslides. We present a theoretical explanation of these phenomena within the framework of self-organized criticality theory, proposing a discrete-time model in the form of a sandpile cellular ...
Added: October 13, 2026
Dmitriev A., Shulman I., Lebedev A., Studies in Computational Intelligence 2026 Vol. 1265 P. 266–273
A discrete-time model is presented for the self-organization of the X/Twitter social network to the edge of a phase transition, characterized by avalanche-like propagation of information in the network. The model is based on the analogy between the critical dynamics of the X social network and sandpile cellular automata with Manna rule on the Chung-Lu ...
Added: October 13, 2026
Makarov D. M., Kalikin N., Fashchevsky K. A. et al., Electrochimica Acta 2026 Vol. 579 Article 150159
Machine learning (ML) has become a powerful tool for accelerating the development of carbon-based supercapacitors;
however, most published models assume that a single predictive framework can describe both conventional
porous carbons and hybrid carbon electrodes. Here, we test this assumption using a comprehensive
benchmark dataset and an extended literature-curated dataset enriched with synthesis- and electrolyte-related
descriptors. Three ML algorithms ...
Added: October 13, 2026
Zhang Z., Ilvovsky D., Information Processing and Management 2026 Vol. 63 No. 7
Transformer-based Large Language Models (LLMs) rely on Key-Value (KV) cache to accelerate autoregressive decoding, but memory and compute requirements still grow with context length, limiting deployment on resource-constrained devices. Existing training-free KV cache compression methods mainly rely on attention-driven retention heuristics, which may under preserve structurally informative tokens under tight cache budgets, especially when such ...
Added: October 13, 2026
Щеглов С. Д., Дмитриева М. В., Колпаксиди А. П. et al., Фармация 2026 Т. 75 № 4 С. 65–71
Introduction. Benzothiophene-oxobutanoic acid (MSA-2) and its novel derivative SAD-2 are low-molecular-weight non-nucleotide activators of the STING protein, which is an essential component of the cGAS-STING signaling pathway and a promising target for anti-tumor biotherapy. The pharmaceutical development of their dosage forms begins with the study of the physical and chemical properties of the substances to ...
Added: September 9, 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
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
Maria Marakueva, Popova P., Data in Brief 2026 Vol. 65 Article 112508
Our objective is to create the most comprehensive database of Russian firms with the highest data frequency. We created the unique comprehensive database of quarterly financial statements for Russian firms, covering the period from 2014 to 2024. The dataset is assembled from Federal Tax Service of Russia (FNS), SPARK Interfax, Cbonds, and the Moscow Exchange. ...
Added: January 30, 2026
Sorokin P., Novikova V., Goshin M. E., Frontiers in Psychology 2025 Vol. 16 Article 1716164
Agency is a multidisciplinary concept denoting individual ability to initiate and carry out actions that transform one’s own life and social environment. Traditionally, in psychology, agency is viewed as an internal characteristic—a constellation of motives, attitudes, and cognitive schemas that drive human action. Studies of this sort focus on the desire to be active, the ...
Added: December 11, 2025
Rakhilina E. V., Гюласарян С. М., Бычкова П., Слово.ру: балтийский акцент 2025 Т. 16 № 2 С. 28–52
This study focuses on the Routinicon database as a digital tool for describing routines — a distinct class of formulaic phraseological units that represent reactions to or comments on standard extralinguistic situations. For instance, the formula Kogo ya vizhu! (Whom do I see!) serves as a reaction to an unexpected meeting, while Kto tam? (Who’s ...
Added: October 29, 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
База данных “diachronicon” и ее возможности для исследования семантических переходов в русском языке
Budennaya E., Баркова Л. А., Дугричилов А. М. et al., В кн.: Семантические переходы в языках мира.: МАКС Пресс, 2024. Гл. 2 С. 18–27.
Added: May 29, 2025
Krayushkin D. V., Казначеев П. А., Белобородов Д. Е. et al., Горный информационно-аналитический бюллетень (научно-технический журнал) 2025 № 4 С. 152–169
Lab-scale rock testing includes processing of a huge variety of information. The increase in the number of tests, measured properties and other related information requires advanced approaches to such data processing and storage in the context of both data model architecture and modern tools of data base control. This study focuses on the current situation ...
Added: May 5, 2025
Albitskiy P., Vlasova E., Ivanenko A., , in: Teaching Russian Through STEM: Contexts, Tools, and ApproachesVol. 1st Edition.: L.: Routledge, 2024. Ch. 7 P. 159–182.
This chapter is a pedagogically oriented corpus-based study. It describes a method of selecting relevant vocabulary expressing causal relations in Academic Russian. Our study contributes to the corpus-based investigations of academic Russian texts and shows how computational techniques and language data analysis can be used to develop and simplify content-based and discipline-specific instruction for university ...
Added: April 24, 2025
Медведев И. А., Ustyuzhanin V., Zinkina J. V. et al., История и современность 2024 № 3 (53) С. 18–44
The article presents an assessment of the risks of large-scale political destabilization/civil wars in African countries using machine learning techniques. The main focus is on the application of algorithms, in particular the CatBoost model, to the analysis of a wide range of data from interdisciplinary sources (economic, social and political). A distinction is made between ...
Added: April 21, 2025
Makarov D. M., Kalikin N., Budkov Y. et al., Journal of Chemical Information and Modeling 2025 Vol. 65 No. 8 P. 4043–4056
Accurate solubility prediction in supercritical carbon dioxide (scCO2) is crucial for optimizing experimental
design by eliminating unnecessary and costly trials at an early stage, thereby streamlining the workflow. A comprehensive solubility database containing 31,975 records has been compiled, providing a foundation for developing predictive models applicable to a diverse class of chemical compounds, with a particular ...
Added: April 16, 2025