From Words to Molecules: A Survey of Large Language Models in Chemistry

In recent years, Large Language Models (LLMs) have achieved significant success in natural language processing (NLP) and various interdisciplinary areas. However, applying LLMs to chemistry is a complex task that requires specialized domain knowledge. This paper provides a thorough exploration of the nuanced methodologies employed in integrating LLMs into the field of chemistry, delving into the complexities and innovations at this interdisciplinary juncture. Specifically, our analysis begins with examining how molecular information is fed into LLMs through various representation and …

chemistry cs.ai cs.lg domain domain knowledge exploration knowledge language language models language processing large language large language models llms molecules natural natural language natural language processing nlp paper processing q-bio.bm q-bio.qm success survey words