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

Artificial intelligence (AI) plays an increasingly important role in chemical research. However, most models currently used in chemistry are specialist models for specific tasks. A more generic and efficient solution would be an AI model that could address many tasks and support free-form dialogue in the broad field of chemistry. In its utmost form, such a generalist AI chemist could be referred to as chemical general intelligence. Large language models (LLMs) have recently logged tremendous success, showing emerging task generalization and free-form dialogue capabilities. However, domain knowledge of chemistry is largely missing when training general-domain LLMs, greatly hindering their performance in chemistry. To this end, we developed ChemDFM, a pioneering LLM for chemistry trained on 34 billion tokens from chemical literature and fine-tuned using 2.7 million instructions. As a result, it can understand and reason with chemical knowledge in free-form dialogue. Evaluations show that …

Large Language Models (LLMs) with strong abilities in natural language processing tasks have emerged and have been applied in various kinds of areas such as science, finance and software engineering. However, the capability of LLMs to advance the field of chemistry remains unclear. In this paper, rather than pursuing state-of-the-art performance, we aim to evaluate capabilities of LLMs in a wide range of tasks across the chemistry domain. We identify three key chemistry-related capabilities including understanding, reasoning and explaining to explore in LLMs and establish a benchmark containing eight chemistry tasks. Our analysis draws on widely recognized datasets facilitating a broad exploration of the capacities of LLMs within the context of practical chemistry. Five LLMs (GPT-4, GPT-3.5, Davinci-003, Llama and Galactica) are evaluated for each chemistry task in zero-shot and few-shot in-context learning settings with carefully selected demonstration examples and specially crafted p …

This paper presents a comprehensive and practical guide for practitioners and end-users working with Large Language Models (LLMs) in their downstream natural language processing (NLP) tasks. We provide discussions and insights into the usage of LLMs from the perspectives of models, data, and downstream tasks. Firstly, we offer an introduction and brief summary of current GPT- and BERT-style LLMs. Then, we discuss the influence of pre-training data, training data, and test data. Most importantly, we provide a detailed discussion about the use and non-use cases of large language models for various natural language processing tasks, such as knowledge-intensive tasks, traditional natural language understanding tasks, natural language generation tasks, emergent abilities, and considerations for specific tasks.We present various use cases and non-use cases to illustrate the practical applications and limitations of LLMs in real-world scenarios. We also try to understand the importance of dat …

The past decade has witnessed the rapid development and adoption of ML & DL methodologies in agricultural systems, showcased by great successes in agricultural applications. However, these conventional ML/DL models have certain limitations: they heavily rely on large, costly-to-acquire labeled datasets for training, require specialized expertise for development and maintenance, and are mostly tailored for specific tasks, thus lacking generalizability. Recently, large pre-trained models, also known as FMs, have demonstrated remarkable successes in language, vision, and decision-making tasks across various domains. These models are trained on a large amount of data from multiple domains and modalities. Once trained, they can accomplish versatile tasks with just minor fine-tuning and minimal task-specific labeled data. Despite their proven effectiveness and huge potential, there has been little exploration of applying FMs to agriculture AI. Thus, this study aims to explore the potential o …

Large Language Models (LLMs) excel in diverse areas, yet struggle with complex scientific reasoning, especially in the field of chemistry. Different from the simple chemistry tasks (e.g., molecule classification) addressed in previous studies, complex chemistry problems require not only vast knowledge and precise calculation, but also compositional reasoning about rich dynamic interactions of different concepts (e.g., temperature changes). Our study shows that even advanced LLMs, like GPT-4, can fail easily in different ways. Interestingly, the errors often stem not from a lack of domain knowledge within the LLMs, but rather from the absence of an effective reasoning structure that guides the LLMs to elicit the right knowledge, incorporate the knowledge in step-by-step reasoning, and iteratively refine results for further improved quality. On this basis, we introduce StructChem, a simple yet effective prompting strategy that offers the desired guidance and substantially boosts the LLMs …