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

TL;DR

This survey reviews how large language models are adapted and applied to chemistry, discussing input representations, domain-specific training, applications, and future research directions in this interdisciplinary field.

Contribution

It categorizes chemical LLMs based on input modalities, analyzes their training objectives, and explores diverse applications, providing a comprehensive overview of current methodologies and future prospects.

Findings

Chemical LLMs are categorized into three groups based on input data modality.

Various input representation and tokenization methods are employed for molecular data.

Promising research directions include integrating chemical knowledge and improving interpretability.

Abstract

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 tokenization methods. We then categorize chemical LLMs into three distinct groups based on the domain and modality of their input data, and discuss approaches for integrating these inputs for LLMs. Furthermore, this paper delves into the pretraining objectives with adaptations to chemical LLMs. After that, we explore the diverse applications of LLMs in chemistry, including novel paradigms for their application in chemistry tasks. Finally, we identify promising research directions, including further integration with chemical knowledge, advancements in continual learning, and improvements in model interpretability, paving the way for groundbreaking developments in the field.