Использование реактивных сред для вычислительных экспериментов в химии и материаловедении

С. 651–657.

Glushko A., Neznanov A.

Most of scientific research involves the use of computational tools, while researchers have low IT competences. The efficiency of working with computational modules for scientific research can be significantly increased by guaranteeing reproducibility, interactivity, and reusability of producing artifacts. This can be achieved by using a reactive environment with a standardized set of UI controls, visualizers, and data access tools. The paper reveals the advantages of using reactive notebooks for analyzing results of natural/computational experiments in chemistry and materials science. Modern open stacks are considered, the speed of development, implementation and evolution of computational modules is checked from the point of view of an architect, data engineer, programmer, laboratory assistant, and analyst. Interactive access to analytical tools that combine formalized knowledge, simulation models, and well-interpretable machine learning is analyzed. The argumentation is based on complex research projects,

Keywords: онтология, химия, ontology, chemistry, материаловедение, Interpretable Machine Learning, интерпретируемое машинное обучение, material science, reactive notebook, реактивная интерактивная среда

In book

Перспективные материалы и технологии (ПМТ-2025) : Сборник докладов Национальной научно-технической конференции с международным участием, Москва, 07–12 апреля 2025 года

М.: РТУ МИРЭА, 2025.