Large language models such as GPT-4 have been approaching human-level ability across many expert domains. GPT-4 can accomplish complex tasks in chemistry purely from English instructions, which may transform the future of chemistry.

Large language models (LLMs) predict an output sequence from an input sequence. For example, you could input “ethanol” and it will output CCO — the simplified molecular-input line-entry system (SMILES) representation of ethanol (SMILES are how a chemical structure is written as text). Like any machine learning model, LLMs are fit empirically with a large dataset — generally a large subset of the internet. While they were first pursued for tasks in natural language, such as translating English to French1, they can now be used to identify objects in images2, predict protein structure3 and estimate reaction yields4, and they are the technology behind the popular ChatGPT.