@inproceedings{han-etal-2025-generalist,
title = "From Generalist to Specialist: A Survey of Large Language Models for Chemistry",
author = "Han, Yang and
Wan, Ziping and
Chen, Lu and
Yu, Kai and
Chen, Xin",
editor = "Rambow, Owen and
Wanner, Leo and
Apidianaki, Marianna and
Al-Khalifa, Hend and
Eugenio, Barbara Di and
Schockaert, Steven",
booktitle = "Proceedings of the 31st International Conference on Computational Linguistics",
month = jan,
year = "2025",
address = "Abu Dhabi, UAE",
publisher = "Association for Computational Linguistics",
url = "https://aclanthology.org/2025.coling-main.74/",
pages = "1106--1123",
abstract = "Large Language Models (LLMs) have significantly transformed our daily life and established a new paradigm in natural language processing (NLP). However, the predominant pretraining of LLMs on extensive web-based texts remains insufficient for advanced scientific discovery, particularly in chemistry. The scarcity of specialized chemistry data, coupled with the complexity of multi-modal data such as 2D graph, 3D structure and spectrum, present distinct challenges. Although several studies have reviewed Pretrained Language Models (PLMs) in chemistry, there is a conspicuous absence of a systematic survey specifically focused on chemistry-oriented LLMs. In this paper, we outline methodologies for incorporating domain-specific chemistry knowledge and multi-modal information into LLMs, we also conceptualize chemistry LLMs as agents using chemistry tools and investigate their potential to accelerate scientific research. Additionally, we conclude the existing benchmarks to evaluate chemistry ability of LLMs. Finally, we critically examine the current challenges and identify promising directions for future research. Through this comprehensive survey, we aim to assist researchers in staying at the forefront of developments in chemistry LLMs and to inspire innovative applications in the field."
}
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%0 Conference Proceedings
%T From Generalist to Specialist: A Survey of Large Language Models for Chemistry
%A Han, Yang
%A Wan, Ziping
%A Chen, Lu
%A Yu, Kai
%A Chen, Xin
%Y Rambow, Owen
%Y Wanner, Leo
%Y Apidianaki, Marianna
%Y Al-Khalifa, Hend
%Y Eugenio, Barbara Di
%Y Schockaert, Steven
%S Proceedings of the 31st International Conference on Computational Linguistics
%D 2025
%8 January
%I Association for Computational Linguistics
%C Abu Dhabi, UAE
%F han-etal-2025-generalist
%X Large Language Models (LLMs) have significantly transformed our daily life and established a new paradigm in natural language processing (NLP). However, the predominant pretraining of LLMs on extensive web-based texts remains insufficient for advanced scientific discovery, particularly in chemistry. The scarcity of specialized chemistry data, coupled with the complexity of multi-modal data such as 2D graph, 3D structure and spectrum, present distinct challenges. Although several studies have reviewed Pretrained Language Models (PLMs) in chemistry, there is a conspicuous absence of a systematic survey specifically focused on chemistry-oriented LLMs. In this paper, we outline methodologies for incorporating domain-specific chemistry knowledge and multi-modal information into LLMs, we also conceptualize chemistry LLMs as agents using chemistry tools and investigate their potential to accelerate scientific research. Additionally, we conclude the existing benchmarks to evaluate chemistry ability of LLMs. Finally, we critically examine the current challenges and identify promising directions for future research. Through this comprehensive survey, we aim to assist researchers in staying at the forefront of developments in chemistry LLMs and to inspire innovative applications in the field.
%U https://aclanthology.org/2025.coling-main.74/
%P 1106-1123
Markdown (Informal)
[From Generalist to Specialist: A Survey of Large Language Models for Chemistry](https://aclanthology.org/2025.coling-main.74/) (Han et al., COLING 2025)
ACL