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Название: Large Language Models for Chemists: Applications and InsightsАвтор: Zhiling Zheng
Издательство: CRC Press
Год: 2026
Страниц: 143
Язык: английский
Формат: pdf (true), epub
Размер: 12.5 MB
In recent years, LLMs (such as ChatGPT, Claude, DeepSeek, LLaMA, and other transformer-based models) have emerged as powerful tools in chemistry, enabling new approaches to scientific discovery. While many chemists, from undergraduate students to researchers, find these AI models interesting, they may lack a certain knowledge base to better integrate these tools into their daily research. Large Language Models for Chemists breaks down that barrier by demystifying how LLMs work in an accessible way and showing, step by step, how they can be applied to solve real chemistry problems. Beyond theory, this book emphasizes practical application. Each chapter includes hands-on tutorials and case studies that invite readers to experiment with real tools. Using open-source libraries (such as RDKit for cheminformatics and standard Python machine learning frameworks), readers will walk through projects like predicting molecular properties with the aid of an LLM, generating novel compound ideas, analyzing research papers, and even using an LLM as a conversational chemistry assistant. For example, one case study guides the reader in using an LLM to mine a chemistry literature database and then write Python code to analyze reaction trends, mirroring cutting-edge research where LLMs assist in code generation and data mining for chemical discovery.
