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Generative AI in chemistry

Connecting molecular properties with plain language

AI tools such as ChatGPT can provide responses to queries on any topic, but can such large language models accurately ‘write’ molecules as output to our specification? Results now show that models trained on general text can be tweaked with small amounts of chemical data to predict molecular properties, or to design molecules based on a target feature.

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Fig. 1: Utilizing LLMs such as GPT-3 to answer chemical questions.


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Correspondence to Glen M. Hocky.

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Hocky, G.M. Connecting molecular properties with plain language. Nat Mach Intell 6, 249–250 (2024).

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