Chapter V. Artificial intelligence in chemistry: current state and prospects

Hrytsuliak, Hаlyna (orcid.org/0000-0003-2463-4772) (2025) Chapter V. Artificial intelligence in chemistry: current state and prospects . ФОП Ямчинський О.В., м. Київ, Україна, pp. 69-85. ISBN 978-617-8830-09-0

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Abstract

The monograph is devoted to a comprehensive analysis of the implementation of artificial intelligence (AI) in various fields of chemistry. The work considers modern directions of AI application for the discovery of new drugs, development of innovative materials, prediction of chemical reactions, automation of laboratory experiments, spectroscopy and analytical chemistry. The benefits of using deep learning, machine learning algorithms, and generative models, as well as the challenges associated with data quality, ethics, and model interpretability, are analyzed in detail. Particular attention is paid to the evolution of AI in chemistry, the current state of research, and predictions for integration with other technologies, including robotics and quantum computing. The monograph aims to facilitate interdisciplinary dialog between chemists, computer scientists, and industry representatives for the effective implementation of AI in chemical research.

Item Type:	Book
Additional Information:	Hrytsuliak Hаlyna. Chapter V. Artificial intelligence in chemistry: current state and prospects. Штучний інтелект у науці : монографія / [авт. колектив]; за ред. Яцишина Андрія та Яцишин Анни. – Київ: ФОП Ямчинський О.В., 2025. – С. 69-85. ISBN 978-617-8830-09-0
Keywords:	artificial intelligence, chemistry, machine learning, deep learning, drug development, materials science, reaction prediction, spectroscopy, automation, analytical chemistry, innovative technologies
Subjects:	Science and knowledge. Organization. Computer science. Information. Documentation. Librarianship. Institutions. Publications > 00 Prolegomena. Fundamentals of knowledge and culture. Propaedeutics > 004 Computer science and technology. Computing. Data processing > 004.9 Application-oriented computer-based techniques Science and knowledge. Organization. Computer science. Information. Documentation. Librarianship. Institutions. Publications > 5 Мathematics. natural sciences > 54 Chemistry. Crystallography. Mineralogy
Divisions:	Institute for Digitalisation of Education > Generic resouse
Depositing User:	д.пед.н. Анна Яцишин
Date Deposited:	26 Jan 2026 12:11
Last Modified:	26 Jan 2026 12:11
URI:	https://lib.iitta.gov.ua/id/eprint/748236

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